Add files using upload-large-folder tool
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 2_training/forces/_phonopy_freqs_ref.json +1 -0
- 2_training/forces/_phonopy_launcher.py +44 -0
- 2_training/forces/dataset.xyz +900 -0
- 2_training/forces/dfpt/dynmat.dat +56 -0
- 2_training/forces/dfpt/input_tmp.in +8 -0
- 2_training/forces/dfpt/ph.in +8 -0
- 2_training/forces/dfpt/ph.out +259 -0
- 2_training/forces/diamond_ase.nequip.pth +3 -0
- 2_training/forces/outputs/2026-03-03/13-23-48/.hydra/config.yaml +110 -0
- 2_training/forces/outputs/2026-03-03/13-23-48/.hydra/hydra.yaml +154 -0
- 2_training/forces/outputs/2026-03-03/13-23-48/.hydra/overrides.yaml +1 -0
- 2_training/forces/outputs/2026-03-03/13-23-48/nequip_diamond/version_0/hparams.yaml +186 -0
- 2_training/forces/outputs/2026-03-03/13-23-48/train.log +16 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/.hydra/config.yaml +110 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/.hydra/hydra.yaml +154 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/.hydra/overrides.yaml +1 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/best.ckpt +3 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/last.ckpt +3 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/hparams.yaml +186 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/metrics.csv +23 -0
- 2_training/forces/outputs/2026-03-03/13-26-03/train.log +16 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/.hydra/config.yaml +110 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/.hydra/hydra.yaml +154 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/.hydra/overrides.yaml +1 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt +3 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/last.ckpt +3 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/hparams.yaml +186 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/metrics.csv +0 -0
- 2_training/forces/outputs/2026-03-03/13-29-04/train.log +19 -0
- 2_training/forces/phonon_comparison_ref.png +3 -0
- 2_training/forces/phonon_slides.py +88 -0
- 2_training/forces/train.yaml +132 -0
- 2_training/forces/train_force.py +477 -0
- 3_epc/diamond.jl +166 -0
- 3_epc/diamond_ml.jl +432 -0
- 3_epc/displacements/out_ml/comparison_100_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_101_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_103_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_104_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_106_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_108_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_110_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_111_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_112_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_114_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_116_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_117_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_118_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_120_1.txt +384 -0
- 3_epc/displacements/out_ml/comparison_122_1.txt +384 -0
2_training/forces/_phonopy_freqs_ref.json
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{"freqs_thz": [-5.071348346591493e-06, -5.0571868184352274e-06, -5.0503301252131834e-06, 39.27552568172627, 39.27552568172628, 39.275525681726286]}
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2_training/forces/_phonopy_launcher.py
ADDED
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import json, numpy as np
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import phonopy
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from phonopy.structure.atoms import PhonopyAtoms
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from nequip.ase import NequIPCalculator
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from ase import Atoms
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from ase.io import read as ase_read
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uc = ase_read('/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/scf.in', format='espresso-in')
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calc = NequIPCalculator.from_compiled_model(
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'/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/diamond_ase_ref.nequip.pt2', device='cuda', chemical_species_to_atom_type_map=True)
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sc_matrix = [[4, 0, 0], [0, 4, 0], [0, 0, 4]]
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ph = phonopy.Phonopy(
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unitcell=PhonopyAtoms(
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symbols=uc.get_chemical_symbols(),
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cell=uc.get_cell(),
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scaled_positions=uc.get_scaled_positions(),
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),
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supercell_matrix=sc_matrix,
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primitive_matrix='auto',
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)
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ph.generate_displacements(distance=0.01)
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supercells = ph.supercells_with_displacements
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print(f' Phonopy: {len(supercells)} displacements ({len(supercells[0])} atoms each)')
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forces_list = []
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for i, sc in enumerate(supercells):
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a = Atoms(symbols=sc.get_chemical_symbols(),
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positions=sc.get_positions(),
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cell=sc.get_cell(), pbc=True)
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a.calc = calc
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f = a.get_forces()
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forces_list.append(f)
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if (i + 1) % 5 == 0 or i == 0:
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print(f' [{i+1}/{len(supercells)}] |F|max={np.abs(f).max():.4f} eV/A')
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ph.forces = forces_list
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ph.produce_force_constants()
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ph.run_qpoints([[0, 0, 0]], with_eigenvectors=False)
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freqs_thz = ph.get_qpoints_dict()['frequencies'][0].tolist()
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with open('/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_freqs_ref.json', 'w') as fp:
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json.dump({'freqs_thz': freqs_thz}, fp)
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print(f' Gamma freqs written to /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_freqs_ref.json')
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2_training/forces/dataset.xyz
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| 1 |
+
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| 2 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.6320079006778 pbc="T T T"
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| 15 |
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| 18 |
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| 20 |
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| 31 |
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| 32 |
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| 39 |
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| 50 |
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| 55 |
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| 56 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5960556729424 pbc="T T T"
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| 57 |
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C 0.00259893 0.00781822 -0.01236962 -0.06145351 -0.57600578 0.70206214
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.585583915173 pbc="T T T"
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2619.5807057299608 pbc="T T T"
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C 3.43839545 3.50598242 3.50546889 2.94723604 2.34848987 2.98730593
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C 4.38355825 4.52510844 4.44324427 1.24966597 -4.33240666 -1.24136618
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| 758 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2611.4892106384677 pbc="T T T"
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C 5.45935317 5.24579475 6.89243970 -9.43702574 6.97323238 10.55866048
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C 1.73085077 1.75920213 3.45933063 2.10078711 -0.86193392 7.05752732
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| 776 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2612.873572634502 pbc="T T T"
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C 1.83276179 0.09631086 1.77234456 -4.70504658 -4.46648384 0.36636360
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C 3.45149198 1.59980575 1.73945720 5.51156447 6.65723183 0.31318416
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| 786 |
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C 2.58950165 4.33444978 2.74068154 2.52539727 7.71588429 0.53130071
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C 1.81361286 1.71133612 3.49742720 -2.11240670 3.71154617 5.51907106
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| 794 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2612.522666570484 pbc="T T T"
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C 0.00327363 -0.08017502 0.05926607 -0.81074529 2.97512018 -3.91654725
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C 0.85069292 0.87346203 0.81220213 -1.20351773 -2.76655015 6.25339671
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| 800 |
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C 3.60207839 1.78506957 1.83732908 -0.40788744 1.58382597 -1.41418013
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| 802 |
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C 4.50609546 2.64692698 2.62936203 -0.77998692 1.48557610 2.94164441
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| 803 |
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C 0.00814838 1.90742190 1.68437151 1.48430932 -7.60074150 6.65473375
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C 0.77434794 2.68843111 2.67932125 6.51049968 -1.30936907 -1.19133301
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C 1.79736755 3.58651661 1.76564395 -0.25322806 -0.02211047 0.98619977
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C 2.79443927 4.33067801 2.60897039 -5.62265777 4.35447548 -0.16946637
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C 1.77523985 1.65204509 3.55293209 -0.39927296 5.58493401 0.66075144
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C 2.80816787 2.67692107 4.47720662 -9.39921996 2.54198475 -4.06188458
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C 3.46618712 3.51769147 3.53698466 6.42606847 1.88822903 -0.38163261
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C 4.43333334 4.56128204 4.50336563 1.82351845 -5.75914227 -1.73299064
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| 812 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2611.928959973782 pbc="T T T"
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C 1.75791225 0.01214060 1.71668884 1.85115551 2.12317166 2.71224354
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C 2.84241347 0.76313730 2.69002946 -7.52041557 7.24238535 -4.73919522
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C 3.72888880 1.78404427 1.76829711 -6.92575077 2.03701421 1.79701319
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| 820 |
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C -0.17694896 1.90617490 1.66958355 6.61927771 -4.39657731 4.91706961
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| 822 |
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C 0.87041793 2.64091066 2.72233444 -2.11724552 0.57676477 -1.00820919
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| 823 |
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C 1.65565014 3.60397411 1.94544508 3.05814654 -1.30121095 -6.77000818
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| 824 |
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C 2.56619631 4.47392694 2.62229166 3.65558737 -0.19053168 0.76090058
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| 825 |
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C 1.81757103 1.78503199 3.51568148 0.51597667 -0.43473414 1.00368122
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C 2.71428014 2.81959821 4.44347808 -3.68835069 -2.77485610 -3.06503376
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| 827 |
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C 3.62458089 3.46353850 3.49048547 -4.47827415 9.12383952 4.28207113
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| 828 |
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C 4.49654295 4.57747968 4.48719952 2.11426150 -5.13661698 -2.82363663
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| 829 |
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16
|
| 830 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.3194356880213 pbc="T T T"
|
| 831 |
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C -0.02504468 -0.00005675 -0.10003269 3.85217220 -0.06970829 4.24293043
|
| 832 |
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C 0.94011123 0.96233680 0.85558281 -3.14727799 -2.95453849 0.65569356
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| 833 |
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C 5.31289720 5.37177081 7.09906319 4.44415149 0.41204569 2.87194614
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| 834 |
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C 2.66995966 2.84322791 0.87198803 1.77182717 -6.35464371 -0.18043599
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C 1.75483283 -0.05180323 1.84303542 -0.09606340 3.08347655 -0.85067017
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C 2.66075244 0.83980033 2.78095456 1.72335465 1.53793407 -7.85530191
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C 3.68056854 1.73546624 1.63417696 -4.36060731 3.35420946 5.46288729
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C 4.53935158 2.62047993 2.73850030 -6.46942475 3.38169482 -5.17198072
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| 839 |
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C -0.15760835 1.85490790 1.68660647 10.06667093 -0.41346751 0.36471937
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| 840 |
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C 0.95021133 2.67639216 2.59893512 -2.34603292 -0.07746737 1.92695218
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| 841 |
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C 1.75093722 3.62190580 1.79197170 2.97497646 -1.32874748 -1.08223231
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C 2.72200327 4.61686563 2.55011091 -3.92683630 -5.57483111 5.68959081
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C 1.91287728 1.79184862 3.49509765 -5.57147094 0.80995571 2.53823840
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C 2.56882525 2.66012062 4.53248249 0.83518750 4.05575738 -6.42760239
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C 3.55679643 3.68789265 3.45090632 0.94764246 -3.76158834 2.87015717
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C 4.45778328 4.35855896 4.48784093 -0.69826976 3.89991838 -5.05489186
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| 847 |
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16
|
| 848 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.114924569039 pbc="T T T"
|
| 849 |
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C 0.07095090 -0.03366094 -0.20833710 -3.51476927 2.68739639 10.63449777
|
| 850 |
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C 0.90766601 0.92668908 0.92409368 -0.79583083 -2.70522468 -1.68434457
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| 851 |
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C 5.44936304 5.26481630 7.18841794 -3.64677439 3.85031612 0.75357705
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C 2.77065092 2.53296314 0.91732220 -3.62130606 5.51532188 -1.35216150
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| 853 |
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C 1.74316566 -0.00652178 1.81131434 -1.10454410 -0.20190085 -0.52139450
|
| 854 |
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C 2.63627199 0.83769350 2.67798244 -0.00994555 -0.06823017 -0.14047974
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| 855 |
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C 3.48002065 1.69663418 1.83784992 4.12328564 1.79285340 -0.85265507
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| 856 |
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C 4.36684683 2.72855532 2.71225755 4.22436192 -5.17264587 -1.35283975
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C -0.13806444 1.72929505 1.87902893 9.01425469 5.75543731 -6.83192217
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| 858 |
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C 0.81325693 2.63809784 2.71221517 7.41565567 -2.19060453 -5.23785010
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| 859 |
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C 1.84617133 3.54687718 1.73569930 -1.27028185 -0.33801948 1.43742780
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| 860 |
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C 2.78903988 4.59786249 2.75355889 -7.45202111 -11.99054549 2.45112424
|
| 861 |
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C 1.79032568 1.71883881 3.50056488 -2.49769337 2.06703751 4.71381250
|
| 862 |
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C 2.71705133 2.70872211 4.57087845 -3.99291934 -3.23252629 -3.04580936
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| 863 |
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C 3.61903623 3.44675394 3.65115608 -2.38148408 5.32578418 0.46562082
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| 864 |
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C 4.37890545 4.42803283 4.47876638 5.51001178 -1.09444917 0.56339632
|
| 865 |
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16
|
| 866 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.2472487783607 pbc="T T T"
|
| 867 |
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C 0.15965339 0.24879349 0.04853793 -7.69224453 -9.12436634 -4.48777670
|
| 868 |
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C 0.87709432 0.93451057 0.96276255 5.85726050 2.04401353 -0.79076421
|
| 869 |
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C 5.32484712 5.49411734 7.15240626 4.26251402 -5.03174112 0.93345665
|
| 870 |
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C 2.71506960 2.72852429 0.92547714 -0.07599773 3.05595005 -1.26411634
|
| 871 |
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C 1.85061553 -0.04938036 1.73883597 -2.49559458 1.79980721 3.98814017
|
| 872 |
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C 2.58723793 0.92691028 2.73756530 6.02959468 -0.70124093 -2.00429511
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| 873 |
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C 3.60362226 1.91745970 1.78305252 -2.49292063 -4.94991290 -0.62618140
|
| 874 |
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C 4.51224975 2.58791415 2.64428240 -2.08674965 6.79526080 1.99364945
|
| 875 |
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C 0.05564311 1.85142846 1.75998276 -2.22833188 -5.63797178 3.12931240
|
| 876 |
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C 0.88602208 2.55382039 2.64668787 3.90625924 9.05099371 3.57739674
|
| 877 |
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C 1.85473084 3.61301663 1.82355356 -3.32903372 -1.52874880 -2.21086329
|
| 878 |
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C 2.67923221 4.45931554 2.62242458 1.18707217 0.34070243 5.27046687
|
| 879 |
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C 1.83940640 1.81717806 3.60636193 -5.81429323 -3.81225735 -1.61879838
|
| 880 |
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C 2.63316735 2.50298292 4.54652259 2.96261382 8.65591756 -3.31909923
|
| 881 |
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C 3.52869327 3.49797831 3.62247860 1.52803043 2.94064322 -1.62147850
|
| 882 |
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C 4.42738940 4.54354533 4.50811099 0.48182135 -3.89704903 -0.94904885
|
| 883 |
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16
|
| 884 |
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Lattice="0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0 3.5670014554769893 3.5670014554769893 3.5670014554769893 0.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2613.802795351503 pbc="T T T"
|
| 885 |
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C 0.05468566 -0.10927649 0.09695555 -3.74856184 -0.11723464 -2.75049437
|
| 886 |
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C 0.91265023 0.86220800 0.90322105 -4.26474805 1.01376175 -3.34171364
|
| 887 |
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C 5.20840164 5.38319282 7.05165094 6.44420016 -3.66306748 4.61400609
|
| 888 |
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C 2.56703672 2.55346147 0.98076511 4.19682873 2.43403051 -2.82553796
|
| 889 |
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C 1.73315914 0.12269814 1.74063610 3.27666855 -6.86502463 3.38098134
|
| 890 |
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C 2.53866166 0.80242815 2.77411523 7.30888902 1.03532586 -3.24520826
|
| 891 |
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C 3.55452842 1.73963728 1.79630165 -1.40768964 -0.43289169 1.03607405
|
| 892 |
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C 4.49889318 2.76464216 2.79113033 -2.59827471 -2.38641083 -8.84820120
|
| 893 |
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C -0.02878140 1.67741640 1.75042293 -0.52184650 2.74885478 -0.25893874
|
| 894 |
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C 0.91257255 2.59814944 2.59867810 -2.16650557 3.08557431 1.64640510
|
| 895 |
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C 1.81100309 3.56310811 1.78612387 -4.20450605 -0.77390548 -2.38226673
|
| 896 |
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C 2.61457055 4.44031846 2.60131158 1.41105598 -0.54973141 2.58652374
|
| 897 |
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C 1.85471596 1.86632007 3.41930530 -5.13401914 -4.89448092 4.54871213
|
| 898 |
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C 2.60088936 2.55552795 4.40674857 3.47681720 4.69172955 1.20263687
|
| 899 |
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C 3.56032531 3.45102865 3.49325162 -3.68135446 6.35424005 5.54056986
|
| 900 |
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C 4.37843379 4.47533183 4.46429800 1.61304579 -1.68076945 -0.90354879
|
2_training/forces/dfpt/dynmat.dat
ADDED
|
@@ -0,0 +1,56 @@
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|
| 1 |
+
Dynamical matrix file
|
| 2 |
+
Phonons at Gamma
|
| 3 |
+
1 2 0 6.7406531 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
| 4 |
+
Basis vectors
|
| 5 |
+
0.000000000 0.500000000 0.500000000
|
| 6 |
+
0.500000000 0.000000000 0.500000000
|
| 7 |
+
0.500000000 0.500000000 0.000000000
|
| 8 |
+
1 'C ' 10947.3568039781
|
| 9 |
+
1 1 0.0000000000 0.0000000000 0.0000000000
|
| 10 |
+
2 1 0.2500000000 0.2500000000 0.2500000000
|
| 11 |
+
|
| 12 |
+
Dynamical Matrix in cartesian axes
|
| 13 |
+
|
| 14 |
+
q = ( 0.000000000 0.000000000 0.000000000 )
|
| 15 |
+
|
| 16 |
+
1 1
|
| 17 |
+
0.87322742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
| 18 |
+
-0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000
|
| 19 |
+
0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000
|
| 20 |
+
1 2
|
| 21 |
+
-0.82473211 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
| 22 |
+
0.00000000 0.00000000 -0.82473211 0.00000000 -0.00000000 0.00000000
|
| 23 |
+
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.82473211 0.00000000
|
| 24 |
+
2 1
|
| 25 |
+
-0.82473211 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
| 26 |
+
0.00000000 0.00000000 -0.82473211 0.00000000 0.00000000 0.00000000
|
| 27 |
+
0.00000000 0.00000000 0.00000000 0.00000000 -0.82473211 0.00000000
|
| 28 |
+
2 2
|
| 29 |
+
0.87322742 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
| 30 |
+
0.00000000 0.00000000 0.87322742 0.00000000 0.00000000 0.00000000
|
| 31 |
+
0.00000000 0.00000000 0.00000000 0.00000000 0.87322742 0.00000000
|
| 32 |
+
|
| 33 |
+
Diagonalizing the dynamical matrix
|
| 34 |
+
|
| 35 |
+
q = ( 0.000000000 0.000000000 0.000000000 )
|
| 36 |
+
|
| 37 |
+
**************************************************************************
|
| 38 |
+
freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1]
|
| 39 |
+
( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 )
|
| 40 |
+
( 0.427191 0.000000 -0.504127 0.000000 0.251720 0.000000 )
|
| 41 |
+
freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1]
|
| 42 |
+
( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 )
|
| 43 |
+
( -0.539467 0.000000 -0.457138 0.000000 0.000000 0.000000 )
|
| 44 |
+
freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1]
|
| 45 |
+
( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 )
|
| 46 |
+
( 0.162735 0.000000 -0.192043 0.000000 -0.660785 0.000000 )
|
| 47 |
+
freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1]
|
| 48 |
+
( -0.369349 0.000000 0.411912 0.000000 -0.440352 0.000000 )
|
| 49 |
+
( 0.369349 0.000000 -0.411912 0.000000 0.440352 0.000000 )
|
| 50 |
+
freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1]
|
| 51 |
+
( 0.526459 0.000000 0.472060 0.000000 -0.000000 0.000000 )
|
| 52 |
+
( -0.526459 0.000000 -0.472060 0.000000 0.000000 0.000000 )
|
| 53 |
+
freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1]
|
| 54 |
+
( 0.293977 0.000000 -0.327853 0.000000 -0.553254 0.000000 )
|
| 55 |
+
( -0.293977 0.000000 0.327853 0.000000 0.553254 0.000000 )
|
| 56 |
+
**************************************************************************
|
2_training/forces/dfpt/input_tmp.in
ADDED
|
@@ -0,0 +1,8 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
Phonons at Gamma
|
| 2 |
+
&inputph
|
| 3 |
+
prefix = 'diamond'
|
| 4 |
+
outdir = '/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/'
|
| 5 |
+
fildyn = '/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dfpt/dynmat.dat'
|
| 6 |
+
ldisp = .false.
|
| 7 |
+
/
|
| 8 |
+
0.0 0.0 0.0
|
2_training/forces/dfpt/ph.in
ADDED
|
@@ -0,0 +1,8 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
Phonons at Gamma
|
| 2 |
+
&inputph
|
| 3 |
+
prefix = 'diamond'
|
| 4 |
+
outdir = '/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/'
|
| 5 |
+
fildyn = '/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dfpt/dynmat.dat'
|
| 6 |
+
ldisp = .false.
|
| 7 |
+
/
|
| 8 |
+
0.0 0.0 0.0
|
2_training/forces/dfpt/ph.out
ADDED
|
@@ -0,0 +1,259 @@
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
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|
|
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|
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|
|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
Program PHONON v.7.2 starts on 3Mar2026 at 13:19:22
|
| 3 |
+
|
| 4 |
+
This program is part of the open-source Quantum ESPRESSO suite
|
| 5 |
+
for quantum simulation of materials; please cite
|
| 6 |
+
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
| 7 |
+
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
| 8 |
+
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
| 9 |
+
URL http://www.quantum-espresso.org",
|
| 10 |
+
in publications or presentations arising from this work. More details at
|
| 11 |
+
http://www.quantum-espresso.org/quote
|
| 12 |
+
|
| 13 |
+
Parallel version (MPI), running on 8 processors
|
| 14 |
+
|
| 15 |
+
MPI processes distributed on 1 nodes
|
| 16 |
+
9135 MiB available memory on the printing compute node when the environment starts
|
| 17 |
+
|
| 18 |
+
Waiting for input...
|
| 19 |
+
Reading input from standard input
|
| 20 |
+
|
| 21 |
+
Reading xml data from directory:
|
| 22 |
+
|
| 23 |
+
/home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/diamond.save/
|
| 24 |
+
|
| 25 |
+
R & G space division: proc/nbgrp/npool/nimage = 8
|
| 26 |
+
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
| 27 |
+
a serial algorithm will be used
|
| 28 |
+
|
| 29 |
+
|
| 30 |
+
IMPORTANT: XC functional enforced from input :
|
| 31 |
+
Exchange-correlation= PBE
|
| 32 |
+
( 1 4 3 4 0 0 0)
|
| 33 |
+
Any further DFT definition will be discarded
|
| 34 |
+
Please, verify this is what you really want
|
| 35 |
+
|
| 36 |
+
|
| 37 |
+
Parallelization info
|
| 38 |
+
--------------------
|
| 39 |
+
sticks: dense smooth PW G-vecs: dense smooth PW
|
| 40 |
+
Min 47 47 15 613 613 111
|
| 41 |
+
Max 48 48 16 615 615 114
|
| 42 |
+
Sum 379 379 121 4909 4909 893
|
| 43 |
+
|
| 44 |
+
Using Slab Decomposition
|
| 45 |
+
|
| 46 |
+
Reading collected, re-writing distributed wavefunctions in /home/apolyukhin/Development/epc_ml/example/diamond/1_data_prepare/data/bands/uc/scf/
|
| 47 |
+
|
| 48 |
+
Calculation of q = 0.0000000 0.0000000 0.0000000
|
| 49 |
+
|
| 50 |
+
Phonons at Gamma
|
| 51 |
+
|
| 52 |
+
bravais-lattice index = 0
|
| 53 |
+
lattice parameter (alat) = 6.7407 a.u.
|
| 54 |
+
unit-cell volume = 76.5678 (a.u.)^3
|
| 55 |
+
number of atoms/cell = 2
|
| 56 |
+
number of atomic types = 1
|
| 57 |
+
kinetic-energy cut-off = 60.0000 Ry
|
| 58 |
+
charge density cut-off = 240.0000 Ry
|
| 59 |
+
convergence threshold = 1.0E-12
|
| 60 |
+
beta = 0.7000
|
| 61 |
+
number of iterations used = 4
|
| 62 |
+
Exchange-correlation= PBE
|
| 63 |
+
( 1 4 3 4 0 0 0)
|
| 64 |
+
|
| 65 |
+
|
| 66 |
+
celldm(1)= 6.74065 celldm(2)= 0.00000 celldm(3)= 0.00000
|
| 67 |
+
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
| 68 |
+
|
| 69 |
+
crystal axes: (cart. coord. in units of alat)
|
| 70 |
+
a(1) = ( 0.0000 0.5000 0.5000 )
|
| 71 |
+
a(2) = ( 0.5000 0.0000 0.5000 )
|
| 72 |
+
a(3) = ( 0.5000 0.5000 0.0000 )
|
| 73 |
+
|
| 74 |
+
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
| 75 |
+
b(1) = ( -1.0000 1.0000 1.0000 )
|
| 76 |
+
b(2) = ( 1.0000 -1.0000 1.0000 )
|
| 77 |
+
b(3) = ( 1.0000 1.0000 -1.0000 )
|
| 78 |
+
|
| 79 |
+
|
| 80 |
+
Atoms inside the unit cell:
|
| 81 |
+
|
| 82 |
+
Cartesian axes
|
| 83 |
+
|
| 84 |
+
site n. atom mass positions (alat units)
|
| 85 |
+
1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
| 86 |
+
2 C 12.0110 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
| 87 |
+
|
| 88 |
+
Computing dynamical matrix for
|
| 89 |
+
q = ( 0.0000000 0.0000000 0.0000000 )
|
| 90 |
+
|
| 91 |
+
49 Sym.Ops. (with q -> -q+G )
|
| 92 |
+
|
| 93 |
+
|
| 94 |
+
G cutoff = 276.2202 ( 614 G-vectors) FFT grid: ( 24, 24, 24)
|
| 95 |
+
number of k points= 331
|
| 96 |
+
|
| 97 |
+
PseudoPot. # 1 for C read from file:
|
| 98 |
+
../../../../../pseudos/C.upf
|
| 99 |
+
MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
|
| 100 |
+
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
| 101 |
+
Generated using ONCVPSP code by D. R. Hamann
|
| 102 |
+
Using radial grid of 1248 points, 4 beta functions with:
|
| 103 |
+
l(1) = 0
|
| 104 |
+
l(2) = 0
|
| 105 |
+
l(3) = 1
|
| 106 |
+
l(4) = 1
|
| 107 |
+
|
| 108 |
+
Mode symmetry, O_h (m-3m) point group:
|
| 109 |
+
|
| 110 |
+
|
| 111 |
+
Atomic displacements:
|
| 112 |
+
There are 2 irreducible representations
|
| 113 |
+
|
| 114 |
+
Representation 1 3 modes - To be done
|
| 115 |
+
|
| 116 |
+
Representation 2 3 modes - To be done
|
| 117 |
+
|
| 118 |
+
|
| 119 |
+
|
| 120 |
+
Alpha used in Ewald sum = 2.5000
|
| 121 |
+
PHONON : 0.41s CPU 0.69s WALL
|
| 122 |
+
|
| 123 |
+
|
| 124 |
+
|
| 125 |
+
Representation # 1 modes # 1 2 3
|
| 126 |
+
|
| 127 |
+
Self-consistent Calculation
|
| 128 |
+
|
| 129 |
+
iter # 1 total cpu time : 5.6 secs av.it.: 6.5
|
| 130 |
+
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.242E-07
|
| 131 |
+
|
| 132 |
+
iter # 2 total cpu time : 10.4 secs av.it.: 9.9
|
| 133 |
+
thresh= 6.513E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-09
|
| 134 |
+
|
| 135 |
+
iter # 3 total cpu time : 15.2 secs av.it.: 9.6
|
| 136 |
+
thresh= 6.852E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-10
|
| 137 |
+
|
| 138 |
+
iter # 4 total cpu time : 20.2 secs av.it.: 10.0
|
| 139 |
+
thresh= 1.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-13
|
| 140 |
+
|
| 141 |
+
End of self-consistent calculation
|
| 142 |
+
|
| 143 |
+
Convergence has been achieved
|
| 144 |
+
|
| 145 |
+
|
| 146 |
+
Representation # 2 modes # 4 5 6
|
| 147 |
+
|
| 148 |
+
Self-consistent Calculation
|
| 149 |
+
|
| 150 |
+
iter # 1 total cpu time : 25.2 secs av.it.: 6.8
|
| 151 |
+
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.647E-07
|
| 152 |
+
|
| 153 |
+
iter # 2 total cpu time : 30.2 secs av.it.: 10.1
|
| 154 |
+
thresh= 5.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.567E-09
|
| 155 |
+
|
| 156 |
+
iter # 3 total cpu time : 35.2 secs av.it.: 10.1
|
| 157 |
+
thresh= 5.972E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-10
|
| 158 |
+
|
| 159 |
+
iter # 4 total cpu time : 40.3 secs av.it.: 10.3
|
| 160 |
+
thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.820E-13
|
| 161 |
+
|
| 162 |
+
End of self-consistent calculation
|
| 163 |
+
|
| 164 |
+
Convergence has been achieved
|
| 165 |
+
|
| 166 |
+
Number of q in the star = 1
|
| 167 |
+
List of q in the star:
|
| 168 |
+
1 0.000000000 0.000000000 0.000000000
|
| 169 |
+
|
| 170 |
+
Diagonalizing the dynamical matrix
|
| 171 |
+
|
| 172 |
+
q = ( 0.000000000 0.000000000 0.000000000 )
|
| 173 |
+
|
| 174 |
+
**************************************************************************
|
| 175 |
+
freq ( 1) = 6.924210 [THz] = 230.966792 [cm-1]
|
| 176 |
+
freq ( 2) = 6.924210 [THz] = 230.966792 [cm-1]
|
| 177 |
+
freq ( 3) = 6.924210 [THz] = 230.966792 [cm-1]
|
| 178 |
+
freq ( 4) = 40.971708 [THz] = 1366.669063 [cm-1]
|
| 179 |
+
freq ( 5) = 40.971708 [THz] = 1366.669063 [cm-1]
|
| 180 |
+
freq ( 6) = 40.971708 [THz] = 1366.669063 [cm-1]
|
| 181 |
+
**************************************************************************
|
| 182 |
+
|
| 183 |
+
Mode symmetry, O_h (m-3m) point group:
|
| 184 |
+
|
| 185 |
+
freq ( 1- 3) = 231.0 [cm-1] --> T_1u G_15 G_4- I
|
| 186 |
+
freq ( 4- 6) = 1366.7 [cm-1] --> T_2g G_25' G_5+ R
|
| 187 |
+
|
| 188 |
+
PHONON : 25.46s CPU 40.45s WALL
|
| 189 |
+
|
| 190 |
+
INITIALIZATION:
|
| 191 |
+
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
| 192 |
+
phq_init : 0.11s CPU 0.13s WALL ( 1 calls)
|
| 193 |
+
|
| 194 |
+
phq_init : 0.11s CPU 0.13s WALL ( 1 calls)
|
| 195 |
+
set_drhoc : 0.01s CPU 0.01s WALL ( 3 calls)
|
| 196 |
+
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
|
| 197 |
+
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
| 198 |
+
init_us_2 : 0.06s CPU 0.08s WALL ( 4634 calls)
|
| 199 |
+
|
| 200 |
+
DYNAMICAL MATRIX:
|
| 201 |
+
dynmat0 : 0.07s CPU 0.08s WALL ( 1 calls)
|
| 202 |
+
dynmat_us : 0.06s CPU 0.07s WALL ( 1 calls)
|
| 203 |
+
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
| 204 |
+
dynmatcc : 0.01s CPU 0.01s WALL ( 1 calls)
|
| 205 |
+
phqscf : 25.05s CPU 39.74s WALL ( 1 calls)
|
| 206 |
+
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
| 207 |
+
|
| 208 |
+
phqscf : 25.05s CPU 39.74s WALL ( 1 calls)
|
| 209 |
+
solve_linter : 24.89s CPU 39.53s WALL ( 2 calls)
|
| 210 |
+
sth_kernel : 22.44s CPU 35.88s WALL ( 8 calls)
|
| 211 |
+
h_prec : 0.04s CPU 0.06s WALL ( 2648 calls)
|
| 212 |
+
apply_dpot_b : 1.26s CPU 2.03s WALL ( 5958 calls)
|
| 213 |
+
ortho : 0.12s CPU 0.19s WALL ( 7944 calls)
|
| 214 |
+
cgsolve : 19.17s CPU 30.55s WALL ( 7944 calls)
|
| 215 |
+
incdrhoscf : 1.46s CPU 2.38s WALL ( 7944 calls)
|
| 216 |
+
0.00s GPU ( 7944 calls)
|
| 217 |
+
dv_of_drho : 0.01s CPU 0.01s WALL ( 24 calls)
|
| 218 |
+
mix_pot : 0.00s CPU 0.00s WALL ( 8 calls)
|
| 219 |
+
drhodv : 0.16s CPU 0.21s WALL ( 2 calls)
|
| 220 |
+
psymdvscf : 0.17s CPU 0.18s WALL ( 8 calls)
|
| 221 |
+
|
| 222 |
+
dvqpsi_us : 2.14s CPU 3.24s WALL ( 1986 calls)
|
| 223 |
+
0.00s GPU ( 1986 calls)
|
| 224 |
+
dvqpsi_us_on : 0.19s CPU 0.27s WALL ( 1986 calls)
|
| 225 |
+
|
| 226 |
+
add_vuspsi : 0.32s CPU 0.50s WALL ( 81116 calls)
|
| 227 |
+
|
| 228 |
+
|
| 229 |
+
General routines
|
| 230 |
+
calbec : 1.40s CPU 2.25s WALL ( 173486 calls)
|
| 231 |
+
fft : 0.08s CPU 0.14s WALL ( 401 calls)
|
| 232 |
+
ffts : 0.14s CPU 0.21s WALL ( 1998 calls)
|
| 233 |
+
fftw : 15.79s CPU 25.21s WALL ( 796334 calls)
|
| 234 |
+
davcio : 0.32s CPU 0.56s WALL ( 30153 calls)
|
| 235 |
+
write_rec : 0.00s CPU 0.00s WALL ( 10 calls)
|
| 236 |
+
|
| 237 |
+
Additional routines
|
| 238 |
+
ch_psi : 18.52s CPU 29.49s WALL ( 81116 calls)
|
| 239 |
+
last : 2.37s CPU 3.78s WALL ( 81116 calls)
|
| 240 |
+
Hesh : 0.12s CPU 0.20s WALL ( 81116 calls)
|
| 241 |
+
ch_psi_all_k : 1.90s CPU 3.02s WALL ( 81116 calls)
|
| 242 |
+
0.00s GPU ( 81116 calls)
|
| 243 |
+
ch_psi_calbe : 0.71s CPU 1.12s WALL ( 81116 calls)
|
| 244 |
+
0.00s GPU ( 81116 calls)
|
| 245 |
+
h_psi_bgrp : 15.58s CPU 24.81s WALL ( 81116 calls)
|
| 246 |
+
h_psi : 15.35s CPU 24.48s WALL ( 81116 calls)
|
| 247 |
+
h_psi:pot : 15.12s CPU 24.08s WALL ( 81116 calls)
|
| 248 |
+
h_psi:calbec : 1.00s CPU 1.58s WALL ( 81116 calls)
|
| 249 |
+
s_psi_bgrp : 0.23s CPU 0.39s WALL ( 170176 calls)
|
| 250 |
+
|
| 251 |
+
|
| 252 |
+
PHONON : 25.46s CPU 40.45s WALL
|
| 253 |
+
|
| 254 |
+
|
| 255 |
+
This run was terminated on: 13:20: 3 3Mar2026
|
| 256 |
+
|
| 257 |
+
=------------------------------------------------------------------------------=
|
| 258 |
+
JOB DONE.
|
| 259 |
+
=------------------------------------------------------------------------------=
|
2_training/forces/diamond_ase.nequip.pth
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:356a927e1a14caebda40271b374cf56a6396f0b1f64473de2d2a42b918417680
|
| 3 |
+
size 3596692
|
2_training/forces/outputs/2026-03-03/13-23-48/.hydra/config.yaml
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
run:
|
| 2 |
+
- train
|
| 3 |
+
- test
|
| 4 |
+
cutoff_radius: 5.0
|
| 5 |
+
num_layers: 4
|
| 6 |
+
l_max: 2
|
| 7 |
+
num_features: 32
|
| 8 |
+
model_type_names:
|
| 9 |
+
- C
|
| 10 |
+
chemical_species: ${model_type_names}
|
| 11 |
+
monitored_metric: val0_epoch/weighted_sum
|
| 12 |
+
data:
|
| 13 |
+
_target_: nequip.data.datamodule.ASEDataModule
|
| 14 |
+
seed: 42
|
| 15 |
+
split_dataset:
|
| 16 |
+
file_path: ${hydra:runtime.cwd}/dataset.xyz
|
| 17 |
+
train: 0.8
|
| 18 |
+
val: 0.1
|
| 19 |
+
test: 0.1
|
| 20 |
+
transforms:
|
| 21 |
+
- _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
|
| 22 |
+
model_type_names: ${model_type_names}
|
| 23 |
+
- _target_: nequip.data.transforms.NeighborListTransform
|
| 24 |
+
r_max: ${cutoff_radius}
|
| 25 |
+
train_dataloader:
|
| 26 |
+
_target_: torch.utils.data.DataLoader
|
| 27 |
+
batch_size: 2
|
| 28 |
+
num_workers: 4
|
| 29 |
+
shuffle: true
|
| 30 |
+
val_dataloader:
|
| 31 |
+
_target_: torch.utils.data.DataLoader
|
| 32 |
+
batch_size: 10
|
| 33 |
+
num_workers: ${data.train_dataloader.num_workers}
|
| 34 |
+
test_dataloader: ${data.val_dataloader}
|
| 35 |
+
stats_manager:
|
| 36 |
+
_target_: nequip.data.CommonDataStatisticsManager
|
| 37 |
+
dataloader_kwargs:
|
| 38 |
+
batch_size: 10
|
| 39 |
+
type_names: ${model_type_names}
|
| 40 |
+
trainer:
|
| 41 |
+
_target_: lightning.Trainer
|
| 42 |
+
accelerator: gpu
|
| 43 |
+
enable_checkpointing: true
|
| 44 |
+
max_epochs: 2000
|
| 45 |
+
log_every_n_steps: 10
|
| 46 |
+
logger:
|
| 47 |
+
_target_: lightning.pytorch.loggers.CSVLogger
|
| 48 |
+
save_dir: ${hydra:runtime.output_dir}
|
| 49 |
+
name: nequip_diamond
|
| 50 |
+
callbacks:
|
| 51 |
+
- _target_: lightning.pytorch.callbacks.EarlyStopping
|
| 52 |
+
monitor: ${monitored_metric}
|
| 53 |
+
min_delta: 0.0001
|
| 54 |
+
patience: 50
|
| 55 |
+
- _target_: lightning.pytorch.callbacks.ModelCheckpoint
|
| 56 |
+
monitor: ${monitored_metric}
|
| 57 |
+
dirpath: ${hydra:runtime.output_dir}
|
| 58 |
+
filename: best
|
| 59 |
+
save_last: true
|
| 60 |
+
- _target_: lightning.pytorch.callbacks.LearningRateMonitor
|
| 61 |
+
logging_interval: epoch
|
| 62 |
+
training_module:
|
| 63 |
+
_target_: nequip.train.EMALightningModule
|
| 64 |
+
ema_decay: 0.999
|
| 65 |
+
loss:
|
| 66 |
+
_target_: nequip.train.EnergyForceLoss
|
| 67 |
+
per_atom_energy: true
|
| 68 |
+
coeffs:
|
| 69 |
+
total_energy: 1.0
|
| 70 |
+
forces: 1.0
|
| 71 |
+
val_metrics:
|
| 72 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 73 |
+
coeffs:
|
| 74 |
+
total_energy_mae: 1.0
|
| 75 |
+
forces_mae: 1.0
|
| 76 |
+
train_metrics: ${training_module.val_metrics}
|
| 77 |
+
test_metrics: ${training_module.val_metrics}
|
| 78 |
+
optimizer:
|
| 79 |
+
_target_: torch.optim.Adam
|
| 80 |
+
lr: 0.005
|
| 81 |
+
lr_scheduler:
|
| 82 |
+
scheduler:
|
| 83 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 84 |
+
factor: 0.5
|
| 85 |
+
patience: 20
|
| 86 |
+
threshold: 0.01
|
| 87 |
+
min_lr: 1.0e-06
|
| 88 |
+
monitor: ${monitored_metric}
|
| 89 |
+
interval: epoch
|
| 90 |
+
frequency: 1
|
| 91 |
+
model:
|
| 92 |
+
_target_: nequip.model.NequIPGNNModel
|
| 93 |
+
seed: 42
|
| 94 |
+
model_dtype: float32
|
| 95 |
+
type_names: ${model_type_names}
|
| 96 |
+
r_max: ${cutoff_radius}
|
| 97 |
+
num_bessels: 8
|
| 98 |
+
bessel_trainable: false
|
| 99 |
+
polynomial_cutoff_p: 6
|
| 100 |
+
num_layers: ${num_layers}
|
| 101 |
+
l_max: ${l_max}
|
| 102 |
+
parity: true
|
| 103 |
+
num_features: ${num_features}
|
| 104 |
+
radial_mlp_depth: 2
|
| 105 |
+
radial_mlp_width: 64
|
| 106 |
+
avg_num_neighbors: ${training_data_stats:num_neighbors_mean}
|
| 107 |
+
per_type_energy_scales: ${training_data_stats:per_type_forces_rms}
|
| 108 |
+
per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean}
|
| 109 |
+
per_type_energy_scales_trainable: false
|
| 110 |
+
per_type_energy_shifts_trainable: false
|
2_training/forces/outputs/2026-03-03/13-23-48/.hydra/hydra.yaml
ADDED
|
@@ -0,0 +1,154 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
hydra:
|
| 2 |
+
run:
|
| 3 |
+
dir: outputs/${now:%Y-%m-%d}/${now:%H-%M-%S}
|
| 4 |
+
sweep:
|
| 5 |
+
dir: multirun/${now:%Y-%m-%d}/${now:%H-%M-%S}
|
| 6 |
+
subdir: ${hydra.job.num}
|
| 7 |
+
launcher:
|
| 8 |
+
_target_: hydra._internal.core_plugins.basic_launcher.BasicLauncher
|
| 9 |
+
sweeper:
|
| 10 |
+
_target_: hydra._internal.core_plugins.basic_sweeper.BasicSweeper
|
| 11 |
+
max_batch_size: null
|
| 12 |
+
params: null
|
| 13 |
+
help:
|
| 14 |
+
app_name: ${hydra.job.name}
|
| 15 |
+
header: '${hydra.help.app_name} is powered by Hydra.
|
| 16 |
+
|
| 17 |
+
'
|
| 18 |
+
footer: 'Powered by Hydra (https://hydra.cc)
|
| 19 |
+
|
| 20 |
+
Use --hydra-help to view Hydra specific help
|
| 21 |
+
|
| 22 |
+
'
|
| 23 |
+
template: '${hydra.help.header}
|
| 24 |
+
|
| 25 |
+
== Configuration groups ==
|
| 26 |
+
|
| 27 |
+
Compose your configuration from those groups (group=option)
|
| 28 |
+
|
| 29 |
+
|
| 30 |
+
$APP_CONFIG_GROUPS
|
| 31 |
+
|
| 32 |
+
|
| 33 |
+
== Config ==
|
| 34 |
+
|
| 35 |
+
Override anything in the config (foo.bar=value)
|
| 36 |
+
|
| 37 |
+
|
| 38 |
+
$CONFIG
|
| 39 |
+
|
| 40 |
+
|
| 41 |
+
${hydra.help.footer}
|
| 42 |
+
|
| 43 |
+
'
|
| 44 |
+
hydra_help:
|
| 45 |
+
template: 'Hydra (${hydra.runtime.version})
|
| 46 |
+
|
| 47 |
+
See https://hydra.cc for more info.
|
| 48 |
+
|
| 49 |
+
|
| 50 |
+
== Flags ==
|
| 51 |
+
|
| 52 |
+
$FLAGS_HELP
|
| 53 |
+
|
| 54 |
+
|
| 55 |
+
== Configuration groups ==
|
| 56 |
+
|
| 57 |
+
Compose your configuration from those groups (For example, append hydra/job_logging=disabled
|
| 58 |
+
to command line)
|
| 59 |
+
|
| 60 |
+
|
| 61 |
+
$HYDRA_CONFIG_GROUPS
|
| 62 |
+
|
| 63 |
+
|
| 64 |
+
Use ''--cfg hydra'' to Show the Hydra config.
|
| 65 |
+
|
| 66 |
+
'
|
| 67 |
+
hydra_help: ???
|
| 68 |
+
hydra_logging:
|
| 69 |
+
version: 1
|
| 70 |
+
formatters:
|
| 71 |
+
simple:
|
| 72 |
+
format: '[%(asctime)s][HYDRA] %(message)s'
|
| 73 |
+
handlers:
|
| 74 |
+
console:
|
| 75 |
+
class: logging.StreamHandler
|
| 76 |
+
formatter: simple
|
| 77 |
+
stream: ext://sys.stdout
|
| 78 |
+
root:
|
| 79 |
+
level: INFO
|
| 80 |
+
handlers:
|
| 81 |
+
- console
|
| 82 |
+
loggers:
|
| 83 |
+
logging_example:
|
| 84 |
+
level: DEBUG
|
| 85 |
+
disable_existing_loggers: false
|
| 86 |
+
job_logging:
|
| 87 |
+
version: 1
|
| 88 |
+
formatters:
|
| 89 |
+
simple:
|
| 90 |
+
format: '[%(asctime)s][%(name)s][%(levelname)s] - %(message)s'
|
| 91 |
+
handlers:
|
| 92 |
+
console:
|
| 93 |
+
class: logging.StreamHandler
|
| 94 |
+
formatter: simple
|
| 95 |
+
stream: ext://sys.stdout
|
| 96 |
+
file:
|
| 97 |
+
class: logging.FileHandler
|
| 98 |
+
formatter: simple
|
| 99 |
+
filename: ${hydra.runtime.output_dir}/${hydra.job.name}.log
|
| 100 |
+
root:
|
| 101 |
+
level: INFO
|
| 102 |
+
handlers:
|
| 103 |
+
- console
|
| 104 |
+
- file
|
| 105 |
+
disable_existing_loggers: false
|
| 106 |
+
env: {}
|
| 107 |
+
mode: RUN
|
| 108 |
+
searchpath: []
|
| 109 |
+
callbacks: {}
|
| 110 |
+
output_subdir: .hydra
|
| 111 |
+
overrides:
|
| 112 |
+
hydra:
|
| 113 |
+
- hydra.mode=RUN
|
| 114 |
+
task: []
|
| 115 |
+
job:
|
| 116 |
+
name: train
|
| 117 |
+
chdir: null
|
| 118 |
+
override_dirname: ''
|
| 119 |
+
id: ???
|
| 120 |
+
num: ???
|
| 121 |
+
config_name: train
|
| 122 |
+
env_set: {}
|
| 123 |
+
env_copy: []
|
| 124 |
+
config:
|
| 125 |
+
override_dirname:
|
| 126 |
+
kv_sep: '='
|
| 127 |
+
item_sep: ','
|
| 128 |
+
exclude_keys: []
|
| 129 |
+
runtime:
|
| 130 |
+
version: 1.3.2
|
| 131 |
+
version_base: '1.3'
|
| 132 |
+
cwd: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces
|
| 133 |
+
config_sources:
|
| 134 |
+
- path: hydra.conf
|
| 135 |
+
schema: pkg
|
| 136 |
+
provider: hydra
|
| 137 |
+
- path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces
|
| 138 |
+
schema: file
|
| 139 |
+
provider: main
|
| 140 |
+
- path: ''
|
| 141 |
+
schema: structured
|
| 142 |
+
provider: schema
|
| 143 |
+
output_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48
|
| 144 |
+
choices:
|
| 145 |
+
hydra/env: default
|
| 146 |
+
hydra/callbacks: null
|
| 147 |
+
hydra/job_logging: default
|
| 148 |
+
hydra/hydra_logging: default
|
| 149 |
+
hydra/hydra_help: default
|
| 150 |
+
hydra/help: default
|
| 151 |
+
hydra/sweeper: basic
|
| 152 |
+
hydra/launcher: basic
|
| 153 |
+
hydra/output: default
|
| 154 |
+
verbose: false
|
2_training/forces/outputs/2026-03-03/13-23-48/.hydra/overrides.yaml
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
[]
|
2_training/forces/outputs/2026-03-03/13-23-48/nequip_diamond/version_0/hparams.yaml
ADDED
|
@@ -0,0 +1,186 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
model:
|
| 2 |
+
_target_: nequip.model.NequIPGNNModel
|
| 3 |
+
seed: 42
|
| 4 |
+
model_dtype: float32
|
| 5 |
+
type_names:
|
| 6 |
+
- C
|
| 7 |
+
r_max: 5.0
|
| 8 |
+
num_bessels: 8
|
| 9 |
+
bessel_trainable: false
|
| 10 |
+
polynomial_cutoff_p: 6
|
| 11 |
+
num_layers: 4
|
| 12 |
+
l_max: 2
|
| 13 |
+
parity: true
|
| 14 |
+
num_features: 32
|
| 15 |
+
radial_mlp_depth: 2
|
| 16 |
+
radial_mlp_width: 64
|
| 17 |
+
avg_num_neighbors: 86.01875
|
| 18 |
+
per_type_energy_scales:
|
| 19 |
+
C: 2.293477411300846
|
| 20 |
+
per_type_energy_shifts: -163.60597463189032
|
| 21 |
+
per_type_energy_scales_trainable: false
|
| 22 |
+
per_type_energy_shifts_trainable: false
|
| 23 |
+
optimizer:
|
| 24 |
+
_target_: torch.optim.Adam
|
| 25 |
+
lr: 0.005
|
| 26 |
+
lr_scheduler:
|
| 27 |
+
scheduler:
|
| 28 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 29 |
+
factor: 0.5
|
| 30 |
+
patience: 20
|
| 31 |
+
threshold: 0.01
|
| 32 |
+
min_lr: 1.0e-06
|
| 33 |
+
monitor: val0_epoch/weighted_sum
|
| 34 |
+
interval: epoch
|
| 35 |
+
frequency: 1
|
| 36 |
+
loss:
|
| 37 |
+
_target_: nequip.train.EnergyForceLoss
|
| 38 |
+
per_atom_energy: true
|
| 39 |
+
coeffs:
|
| 40 |
+
total_energy: 1.0
|
| 41 |
+
forces: 1.0
|
| 42 |
+
train_metrics:
|
| 43 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 44 |
+
coeffs:
|
| 45 |
+
total_energy_mae: 1.0
|
| 46 |
+
forces_mae: 1.0
|
| 47 |
+
val_metrics:
|
| 48 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 49 |
+
coeffs:
|
| 50 |
+
total_energy_mae: 1.0
|
| 51 |
+
forces_mae: 1.0
|
| 52 |
+
test_metrics:
|
| 53 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 54 |
+
coeffs:
|
| 55 |
+
total_energy_mae: 1.0
|
| 56 |
+
forces_mae: 1.0
|
| 57 |
+
num_datasets:
|
| 58 |
+
train: 1
|
| 59 |
+
val: 1
|
| 60 |
+
test: 1
|
| 61 |
+
predict: 0
|
| 62 |
+
info_dict:
|
| 63 |
+
versions:
|
| 64 |
+
torch: 2.8.0
|
| 65 |
+
e3nn: 0.5.9
|
| 66 |
+
nequip: 0.16.3
|
| 67 |
+
data:
|
| 68 |
+
_target_: nequip.data.datamodule.ASEDataModule
|
| 69 |
+
seed: 42
|
| 70 |
+
split_dataset:
|
| 71 |
+
file_path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz
|
| 72 |
+
train: 0.8
|
| 73 |
+
val: 0.1
|
| 74 |
+
test: 0.1
|
| 75 |
+
transforms:
|
| 76 |
+
- _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
|
| 77 |
+
model_type_names:
|
| 78 |
+
- C
|
| 79 |
+
- _target_: nequip.data.transforms.NeighborListTransform
|
| 80 |
+
r_max: 5.0
|
| 81 |
+
train_dataloader:
|
| 82 |
+
_target_: torch.utils.data.DataLoader
|
| 83 |
+
batch_size: 2
|
| 84 |
+
num_workers: 4
|
| 85 |
+
shuffle: true
|
| 86 |
+
val_dataloader:
|
| 87 |
+
_target_: torch.utils.data.DataLoader
|
| 88 |
+
batch_size: 10
|
| 89 |
+
num_workers: 4
|
| 90 |
+
test_dataloader:
|
| 91 |
+
_target_: torch.utils.data.DataLoader
|
| 92 |
+
batch_size: 10
|
| 93 |
+
num_workers: 4
|
| 94 |
+
stats_manager:
|
| 95 |
+
_target_: nequip.data.CommonDataStatisticsManager
|
| 96 |
+
dataloader_kwargs:
|
| 97 |
+
batch_size: 10
|
| 98 |
+
type_names:
|
| 99 |
+
- C
|
| 100 |
+
trainer:
|
| 101 |
+
_target_: lightning.Trainer
|
| 102 |
+
accelerator: gpu
|
| 103 |
+
enable_checkpointing: true
|
| 104 |
+
max_epochs: 2000
|
| 105 |
+
log_every_n_steps: 10
|
| 106 |
+
logger:
|
| 107 |
+
_target_: lightning.pytorch.loggers.CSVLogger
|
| 108 |
+
save_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48
|
| 109 |
+
name: nequip_diamond
|
| 110 |
+
callbacks:
|
| 111 |
+
- _target_: lightning.pytorch.callbacks.EarlyStopping
|
| 112 |
+
monitor: val0_epoch/weighted_sum
|
| 113 |
+
min_delta: 0.0001
|
| 114 |
+
patience: 50
|
| 115 |
+
- _target_: lightning.pytorch.callbacks.ModelCheckpoint
|
| 116 |
+
monitor: val0_epoch/weighted_sum
|
| 117 |
+
dirpath: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48
|
| 118 |
+
filename: best
|
| 119 |
+
save_last: true
|
| 120 |
+
- _target_: lightning.pytorch.callbacks.LearningRateMonitor
|
| 121 |
+
logging_interval: epoch
|
| 122 |
+
global_options:
|
| 123 |
+
allow_tf32: false
|
| 124 |
+
runs:
|
| 125 |
+
- train
|
| 126 |
+
- test
|
| 127 |
+
training_module:
|
| 128 |
+
_target_: nequip.train.EMALightningModule
|
| 129 |
+
ema_decay: 0.999
|
| 130 |
+
loss:
|
| 131 |
+
_target_: nequip.train.EnergyForceLoss
|
| 132 |
+
per_atom_energy: true
|
| 133 |
+
coeffs:
|
| 134 |
+
total_energy: 1.0
|
| 135 |
+
forces: 1.0
|
| 136 |
+
val_metrics:
|
| 137 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 138 |
+
coeffs:
|
| 139 |
+
total_energy_mae: 1.0
|
| 140 |
+
forces_mae: 1.0
|
| 141 |
+
train_metrics:
|
| 142 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 143 |
+
coeffs:
|
| 144 |
+
total_energy_mae: 1.0
|
| 145 |
+
forces_mae: 1.0
|
| 146 |
+
test_metrics:
|
| 147 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 148 |
+
coeffs:
|
| 149 |
+
total_energy_mae: 1.0
|
| 150 |
+
forces_mae: 1.0
|
| 151 |
+
optimizer:
|
| 152 |
+
_target_: torch.optim.Adam
|
| 153 |
+
lr: 0.005
|
| 154 |
+
lr_scheduler:
|
| 155 |
+
scheduler:
|
| 156 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 157 |
+
factor: 0.5
|
| 158 |
+
patience: 20
|
| 159 |
+
threshold: 0.01
|
| 160 |
+
min_lr: 1.0e-06
|
| 161 |
+
monitor: val0_epoch/weighted_sum
|
| 162 |
+
interval: epoch
|
| 163 |
+
frequency: 1
|
| 164 |
+
model:
|
| 165 |
+
_target_: nequip.model.NequIPGNNModel
|
| 166 |
+
seed: 42
|
| 167 |
+
model_dtype: float32
|
| 168 |
+
type_names:
|
| 169 |
+
- C
|
| 170 |
+
r_max: 5.0
|
| 171 |
+
num_bessels: 8
|
| 172 |
+
bessel_trainable: false
|
| 173 |
+
polynomial_cutoff_p: 6
|
| 174 |
+
num_layers: 4
|
| 175 |
+
l_max: 2
|
| 176 |
+
parity: true
|
| 177 |
+
num_features: 32
|
| 178 |
+
radial_mlp_depth: 2
|
| 179 |
+
radial_mlp_width: 64
|
| 180 |
+
avg_num_neighbors: 86.01875
|
| 181 |
+
per_type_energy_scales:
|
| 182 |
+
C: 2.293477411300846
|
| 183 |
+
per_type_energy_shifts: -163.60597463189032
|
| 184 |
+
per_type_energy_scales_trainable: false
|
| 185 |
+
per_type_energy_shifts_trainable: false
|
| 186 |
+
ema_decay: 0.999
|
2_training/forces/outputs/2026-03-03/13-23-48/train.log
ADDED
|
@@ -0,0 +1,16 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] Version Information:
|
| 2 |
+
[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] torch 2.8.0
|
| 3 |
+
[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] e3nn 0.5.9
|
| 4 |
+
[2026-03-03 13:23:48,207][nequip.utils.versions.package_versions][INFO] - [rank: 0] nequip 0.16.3
|
| 5 |
+
[2026-03-03 13:23:48,207][nequip.scripts.train][INFO] - [rank: 0] This `nequip-train` run will perform the following tasks: ['train', 'test']
|
| 6 |
+
[2026-03-03 13:23:48,207][nequip.scripts.train][INFO] - [rank: 0] and use the output directory provided by Hydra: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-23-48
|
| 7 |
+
[2026-03-03 13:23:48,233][nequip.scripts.train][INFO] - [rank: 0] Building datamodule ...
|
| 8 |
+
[2026-03-03 13:23:48,240][nequip.data.datamodule._base_datamodule][INFO] - [rank: 0] Found 1 training dataset(s), 1 validation dataset(s), 1 test dataset(s), and 0 predict dataset(s).
|
| 9 |
+
[2026-03-03 13:23:48,636][nequip.data.stats_manager][INFO] - [rank: 0] Computed data statistics:
|
| 10 |
+
[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] num_neighbors_mean: 86.01875
|
| 11 |
+
[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] per_type_num_neighbors_mean_C: 86.01875
|
| 12 |
+
[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] per_atom_energy_mean: -163.60597463189032
|
| 13 |
+
[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] forces_rms: 2.293477411300846
|
| 14 |
+
[2026-03-03 13:23:48,637][nequip.data.stats_manager][INFO] - [rank: 0] per_type_forces_rms_C: 2.293477411300846
|
| 15 |
+
[2026-03-03 13:23:48,642][nequip.scripts.train][INFO] - [rank: 0] Building model and training_module from scratch ...
|
| 16 |
+
[2026-03-03 13:23:49,544][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN START
|
2_training/forces/outputs/2026-03-03/13-26-03/.hydra/config.yaml
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
run:
|
| 2 |
+
- train
|
| 3 |
+
- test
|
| 4 |
+
cutoff_radius: 5.0
|
| 5 |
+
num_layers: 4
|
| 6 |
+
l_max: 2
|
| 7 |
+
num_features: 32
|
| 8 |
+
model_type_names:
|
| 9 |
+
- C
|
| 10 |
+
chemical_species: ${model_type_names}
|
| 11 |
+
monitored_metric: val0_epoch/weighted_sum
|
| 12 |
+
data:
|
| 13 |
+
_target_: nequip.data.datamodule.ASEDataModule
|
| 14 |
+
seed: 42
|
| 15 |
+
split_dataset:
|
| 16 |
+
file_path: ${hydra:runtime.cwd}/dataset.xyz
|
| 17 |
+
train: 0.8
|
| 18 |
+
val: 0.1
|
| 19 |
+
test: 0.1
|
| 20 |
+
transforms:
|
| 21 |
+
- _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
|
| 22 |
+
model_type_names: ${model_type_names}
|
| 23 |
+
- _target_: nequip.data.transforms.NeighborListTransform
|
| 24 |
+
r_max: ${cutoff_radius}
|
| 25 |
+
train_dataloader:
|
| 26 |
+
_target_: torch.utils.data.DataLoader
|
| 27 |
+
batch_size: 2
|
| 28 |
+
num_workers: 4
|
| 29 |
+
shuffle: true
|
| 30 |
+
val_dataloader:
|
| 31 |
+
_target_: torch.utils.data.DataLoader
|
| 32 |
+
batch_size: 10
|
| 33 |
+
num_workers: ${data.train_dataloader.num_workers}
|
| 34 |
+
test_dataloader: ${data.val_dataloader}
|
| 35 |
+
stats_manager:
|
| 36 |
+
_target_: nequip.data.CommonDataStatisticsManager
|
| 37 |
+
dataloader_kwargs:
|
| 38 |
+
batch_size: 10
|
| 39 |
+
type_names: ${model_type_names}
|
| 40 |
+
trainer:
|
| 41 |
+
_target_: lightning.Trainer
|
| 42 |
+
accelerator: gpu
|
| 43 |
+
enable_checkpointing: true
|
| 44 |
+
max_epochs: 2000
|
| 45 |
+
log_every_n_steps: 10
|
| 46 |
+
logger:
|
| 47 |
+
_target_: lightning.pytorch.loggers.CSVLogger
|
| 48 |
+
save_dir: ${hydra:runtime.output_dir}
|
| 49 |
+
name: nequip_diamond
|
| 50 |
+
callbacks:
|
| 51 |
+
- _target_: lightning.pytorch.callbacks.EarlyStopping
|
| 52 |
+
monitor: ${monitored_metric}
|
| 53 |
+
min_delta: 0.0001
|
| 54 |
+
patience: 50
|
| 55 |
+
- _target_: lightning.pytorch.callbacks.ModelCheckpoint
|
| 56 |
+
monitor: ${monitored_metric}
|
| 57 |
+
dirpath: ${hydra:runtime.output_dir}
|
| 58 |
+
filename: best
|
| 59 |
+
save_last: true
|
| 60 |
+
- _target_: lightning.pytorch.callbacks.LearningRateMonitor
|
| 61 |
+
logging_interval: epoch
|
| 62 |
+
training_module:
|
| 63 |
+
_target_: nequip.train.EMALightningModule
|
| 64 |
+
ema_decay: 0.999
|
| 65 |
+
loss:
|
| 66 |
+
_target_: nequip.train.EnergyForceLoss
|
| 67 |
+
per_atom_energy: true
|
| 68 |
+
coeffs:
|
| 69 |
+
total_energy: 1.0
|
| 70 |
+
forces: 1.0
|
| 71 |
+
val_metrics:
|
| 72 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 73 |
+
coeffs:
|
| 74 |
+
total_energy_mae: 1.0
|
| 75 |
+
forces_mae: 1.0
|
| 76 |
+
train_metrics: ${training_module.val_metrics}
|
| 77 |
+
test_metrics: ${training_module.val_metrics}
|
| 78 |
+
optimizer:
|
| 79 |
+
_target_: torch.optim.Adam
|
| 80 |
+
lr: 0.005
|
| 81 |
+
lr_scheduler:
|
| 82 |
+
scheduler:
|
| 83 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 84 |
+
factor: 0.5
|
| 85 |
+
patience: 20
|
| 86 |
+
threshold: 0.01
|
| 87 |
+
min_lr: 1.0e-06
|
| 88 |
+
monitor: ${monitored_metric}
|
| 89 |
+
interval: epoch
|
| 90 |
+
frequency: 1
|
| 91 |
+
model:
|
| 92 |
+
_target_: nequip.model.NequIPGNNModel
|
| 93 |
+
seed: 42
|
| 94 |
+
model_dtype: float32
|
| 95 |
+
type_names: ${model_type_names}
|
| 96 |
+
r_max: ${cutoff_radius}
|
| 97 |
+
num_bessels: 8
|
| 98 |
+
bessel_trainable: false
|
| 99 |
+
polynomial_cutoff_p: 6
|
| 100 |
+
num_layers: ${num_layers}
|
| 101 |
+
l_max: ${l_max}
|
| 102 |
+
parity: true
|
| 103 |
+
num_features: ${num_features}
|
| 104 |
+
radial_mlp_depth: 2
|
| 105 |
+
radial_mlp_width: 64
|
| 106 |
+
avg_num_neighbors: ${training_data_stats:num_neighbors_mean}
|
| 107 |
+
per_type_energy_scales: ${training_data_stats:per_type_forces_rms}
|
| 108 |
+
per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean}
|
| 109 |
+
per_type_energy_scales_trainable: false
|
| 110 |
+
per_type_energy_shifts_trainable: false
|
2_training/forces/outputs/2026-03-03/13-26-03/.hydra/hydra.yaml
ADDED
|
@@ -0,0 +1,154 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
hydra:
|
| 2 |
+
run:
|
| 3 |
+
dir: outputs/${now:%Y-%m-%d}/${now:%H-%M-%S}
|
| 4 |
+
sweep:
|
| 5 |
+
dir: multirun/${now:%Y-%m-%d}/${now:%H-%M-%S}
|
| 6 |
+
subdir: ${hydra.job.num}
|
| 7 |
+
launcher:
|
| 8 |
+
_target_: hydra._internal.core_plugins.basic_launcher.BasicLauncher
|
| 9 |
+
sweeper:
|
| 10 |
+
_target_: hydra._internal.core_plugins.basic_sweeper.BasicSweeper
|
| 11 |
+
max_batch_size: null
|
| 12 |
+
params: null
|
| 13 |
+
help:
|
| 14 |
+
app_name: ${hydra.job.name}
|
| 15 |
+
header: '${hydra.help.app_name} is powered by Hydra.
|
| 16 |
+
|
| 17 |
+
'
|
| 18 |
+
footer: 'Powered by Hydra (https://hydra.cc)
|
| 19 |
+
|
| 20 |
+
Use --hydra-help to view Hydra specific help
|
| 21 |
+
|
| 22 |
+
'
|
| 23 |
+
template: '${hydra.help.header}
|
| 24 |
+
|
| 25 |
+
== Configuration groups ==
|
| 26 |
+
|
| 27 |
+
Compose your configuration from those groups (group=option)
|
| 28 |
+
|
| 29 |
+
|
| 30 |
+
$APP_CONFIG_GROUPS
|
| 31 |
+
|
| 32 |
+
|
| 33 |
+
== Config ==
|
| 34 |
+
|
| 35 |
+
Override anything in the config (foo.bar=value)
|
| 36 |
+
|
| 37 |
+
|
| 38 |
+
$CONFIG
|
| 39 |
+
|
| 40 |
+
|
| 41 |
+
${hydra.help.footer}
|
| 42 |
+
|
| 43 |
+
'
|
| 44 |
+
hydra_help:
|
| 45 |
+
template: 'Hydra (${hydra.runtime.version})
|
| 46 |
+
|
| 47 |
+
See https://hydra.cc for more info.
|
| 48 |
+
|
| 49 |
+
|
| 50 |
+
== Flags ==
|
| 51 |
+
|
| 52 |
+
$FLAGS_HELP
|
| 53 |
+
|
| 54 |
+
|
| 55 |
+
== Configuration groups ==
|
| 56 |
+
|
| 57 |
+
Compose your configuration from those groups (For example, append hydra/job_logging=disabled
|
| 58 |
+
to command line)
|
| 59 |
+
|
| 60 |
+
|
| 61 |
+
$HYDRA_CONFIG_GROUPS
|
| 62 |
+
|
| 63 |
+
|
| 64 |
+
Use ''--cfg hydra'' to Show the Hydra config.
|
| 65 |
+
|
| 66 |
+
'
|
| 67 |
+
hydra_help: ???
|
| 68 |
+
hydra_logging:
|
| 69 |
+
version: 1
|
| 70 |
+
formatters:
|
| 71 |
+
simple:
|
| 72 |
+
format: '[%(asctime)s][HYDRA] %(message)s'
|
| 73 |
+
handlers:
|
| 74 |
+
console:
|
| 75 |
+
class: logging.StreamHandler
|
| 76 |
+
formatter: simple
|
| 77 |
+
stream: ext://sys.stdout
|
| 78 |
+
root:
|
| 79 |
+
level: INFO
|
| 80 |
+
handlers:
|
| 81 |
+
- console
|
| 82 |
+
loggers:
|
| 83 |
+
logging_example:
|
| 84 |
+
level: DEBUG
|
| 85 |
+
disable_existing_loggers: false
|
| 86 |
+
job_logging:
|
| 87 |
+
version: 1
|
| 88 |
+
formatters:
|
| 89 |
+
simple:
|
| 90 |
+
format: '[%(asctime)s][%(name)s][%(levelname)s] - %(message)s'
|
| 91 |
+
handlers:
|
| 92 |
+
console:
|
| 93 |
+
class: logging.StreamHandler
|
| 94 |
+
formatter: simple
|
| 95 |
+
stream: ext://sys.stdout
|
| 96 |
+
file:
|
| 97 |
+
class: logging.FileHandler
|
| 98 |
+
formatter: simple
|
| 99 |
+
filename: ${hydra.runtime.output_dir}/${hydra.job.name}.log
|
| 100 |
+
root:
|
| 101 |
+
level: INFO
|
| 102 |
+
handlers:
|
| 103 |
+
- console
|
| 104 |
+
- file
|
| 105 |
+
disable_existing_loggers: false
|
| 106 |
+
env: {}
|
| 107 |
+
mode: RUN
|
| 108 |
+
searchpath: []
|
| 109 |
+
callbacks: {}
|
| 110 |
+
output_subdir: .hydra
|
| 111 |
+
overrides:
|
| 112 |
+
hydra:
|
| 113 |
+
- hydra.mode=RUN
|
| 114 |
+
task: []
|
| 115 |
+
job:
|
| 116 |
+
name: train
|
| 117 |
+
chdir: null
|
| 118 |
+
override_dirname: ''
|
| 119 |
+
id: ???
|
| 120 |
+
num: ???
|
| 121 |
+
config_name: train
|
| 122 |
+
env_set: {}
|
| 123 |
+
env_copy: []
|
| 124 |
+
config:
|
| 125 |
+
override_dirname:
|
| 126 |
+
kv_sep: '='
|
| 127 |
+
item_sep: ','
|
| 128 |
+
exclude_keys: []
|
| 129 |
+
runtime:
|
| 130 |
+
version: 1.3.2
|
| 131 |
+
version_base: '1.3'
|
| 132 |
+
cwd: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces
|
| 133 |
+
config_sources:
|
| 134 |
+
- path: hydra.conf
|
| 135 |
+
schema: pkg
|
| 136 |
+
provider: hydra
|
| 137 |
+
- path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces
|
| 138 |
+
schema: file
|
| 139 |
+
provider: main
|
| 140 |
+
- path: ''
|
| 141 |
+
schema: structured
|
| 142 |
+
provider: schema
|
| 143 |
+
output_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03
|
| 144 |
+
choices:
|
| 145 |
+
hydra/env: default
|
| 146 |
+
hydra/callbacks: null
|
| 147 |
+
hydra/job_logging: default
|
| 148 |
+
hydra/hydra_logging: default
|
| 149 |
+
hydra/hydra_help: default
|
| 150 |
+
hydra/help: default
|
| 151 |
+
hydra/sweeper: basic
|
| 152 |
+
hydra/launcher: basic
|
| 153 |
+
hydra/output: default
|
| 154 |
+
verbose: false
|
2_training/forces/outputs/2026-03-03/13-26-03/.hydra/overrides.yaml
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
[]
|
2_training/forces/outputs/2026-03-03/13-26-03/best.ckpt
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:4144473539a3e63a420c029843702f46332253a353dfe1d744bc0083abc759b2
|
| 3 |
+
size 12381899
|
2_training/forces/outputs/2026-03-03/13-26-03/last.ckpt
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:4144473539a3e63a420c029843702f46332253a353dfe1d744bc0083abc759b2
|
| 3 |
+
size 12381899
|
2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/hparams.yaml
ADDED
|
@@ -0,0 +1,186 @@
|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
model:
|
| 2 |
+
_target_: nequip.model.NequIPGNNModel
|
| 3 |
+
seed: 42
|
| 4 |
+
model_dtype: float32
|
| 5 |
+
type_names:
|
| 6 |
+
- C
|
| 7 |
+
r_max: 5.0
|
| 8 |
+
num_bessels: 8
|
| 9 |
+
bessel_trainable: false
|
| 10 |
+
polynomial_cutoff_p: 6
|
| 11 |
+
num_layers: 4
|
| 12 |
+
l_max: 2
|
| 13 |
+
parity: true
|
| 14 |
+
num_features: 32
|
| 15 |
+
radial_mlp_depth: 2
|
| 16 |
+
radial_mlp_width: 64
|
| 17 |
+
avg_num_neighbors: 86.01875
|
| 18 |
+
per_type_energy_scales:
|
| 19 |
+
C: 2.293477411300846
|
| 20 |
+
per_type_energy_shifts: -163.60597463189032
|
| 21 |
+
per_type_energy_scales_trainable: false
|
| 22 |
+
per_type_energy_shifts_trainable: false
|
| 23 |
+
optimizer:
|
| 24 |
+
_target_: torch.optim.Adam
|
| 25 |
+
lr: 0.005
|
| 26 |
+
lr_scheduler:
|
| 27 |
+
scheduler:
|
| 28 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 29 |
+
factor: 0.5
|
| 30 |
+
patience: 20
|
| 31 |
+
threshold: 0.01
|
| 32 |
+
min_lr: 1.0e-06
|
| 33 |
+
monitor: val0_epoch/weighted_sum
|
| 34 |
+
interval: epoch
|
| 35 |
+
frequency: 1
|
| 36 |
+
loss:
|
| 37 |
+
_target_: nequip.train.EnergyForceLoss
|
| 38 |
+
per_atom_energy: true
|
| 39 |
+
coeffs:
|
| 40 |
+
total_energy: 1.0
|
| 41 |
+
forces: 1.0
|
| 42 |
+
train_metrics:
|
| 43 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 44 |
+
coeffs:
|
| 45 |
+
total_energy_mae: 1.0
|
| 46 |
+
forces_mae: 1.0
|
| 47 |
+
val_metrics:
|
| 48 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 49 |
+
coeffs:
|
| 50 |
+
total_energy_mae: 1.0
|
| 51 |
+
forces_mae: 1.0
|
| 52 |
+
test_metrics:
|
| 53 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 54 |
+
coeffs:
|
| 55 |
+
total_energy_mae: 1.0
|
| 56 |
+
forces_mae: 1.0
|
| 57 |
+
num_datasets:
|
| 58 |
+
train: 1
|
| 59 |
+
val: 1
|
| 60 |
+
test: 1
|
| 61 |
+
predict: 0
|
| 62 |
+
info_dict:
|
| 63 |
+
versions:
|
| 64 |
+
torch: 2.8.0
|
| 65 |
+
e3nn: 0.5.9
|
| 66 |
+
nequip: 0.16.3
|
| 67 |
+
data:
|
| 68 |
+
_target_: nequip.data.datamodule.ASEDataModule
|
| 69 |
+
seed: 42
|
| 70 |
+
split_dataset:
|
| 71 |
+
file_path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz
|
| 72 |
+
train: 0.8
|
| 73 |
+
val: 0.1
|
| 74 |
+
test: 0.1
|
| 75 |
+
transforms:
|
| 76 |
+
- _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
|
| 77 |
+
model_type_names:
|
| 78 |
+
- C
|
| 79 |
+
- _target_: nequip.data.transforms.NeighborListTransform
|
| 80 |
+
r_max: 5.0
|
| 81 |
+
train_dataloader:
|
| 82 |
+
_target_: torch.utils.data.DataLoader
|
| 83 |
+
batch_size: 2
|
| 84 |
+
num_workers: 4
|
| 85 |
+
shuffle: true
|
| 86 |
+
val_dataloader:
|
| 87 |
+
_target_: torch.utils.data.DataLoader
|
| 88 |
+
batch_size: 10
|
| 89 |
+
num_workers: 4
|
| 90 |
+
test_dataloader:
|
| 91 |
+
_target_: torch.utils.data.DataLoader
|
| 92 |
+
batch_size: 10
|
| 93 |
+
num_workers: 4
|
| 94 |
+
stats_manager:
|
| 95 |
+
_target_: nequip.data.CommonDataStatisticsManager
|
| 96 |
+
dataloader_kwargs:
|
| 97 |
+
batch_size: 10
|
| 98 |
+
type_names:
|
| 99 |
+
- C
|
| 100 |
+
trainer:
|
| 101 |
+
_target_: lightning.Trainer
|
| 102 |
+
accelerator: gpu
|
| 103 |
+
enable_checkpointing: true
|
| 104 |
+
max_epochs: 2000
|
| 105 |
+
log_every_n_steps: 10
|
| 106 |
+
logger:
|
| 107 |
+
_target_: lightning.pytorch.loggers.CSVLogger
|
| 108 |
+
save_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03
|
| 109 |
+
name: nequip_diamond
|
| 110 |
+
callbacks:
|
| 111 |
+
- _target_: lightning.pytorch.callbacks.EarlyStopping
|
| 112 |
+
monitor: val0_epoch/weighted_sum
|
| 113 |
+
min_delta: 0.0001
|
| 114 |
+
patience: 50
|
| 115 |
+
- _target_: lightning.pytorch.callbacks.ModelCheckpoint
|
| 116 |
+
monitor: val0_epoch/weighted_sum
|
| 117 |
+
dirpath: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03
|
| 118 |
+
filename: best
|
| 119 |
+
save_last: true
|
| 120 |
+
- _target_: lightning.pytorch.callbacks.LearningRateMonitor
|
| 121 |
+
logging_interval: epoch
|
| 122 |
+
global_options:
|
| 123 |
+
allow_tf32: false
|
| 124 |
+
runs:
|
| 125 |
+
- train
|
| 126 |
+
- test
|
| 127 |
+
training_module:
|
| 128 |
+
_target_: nequip.train.EMALightningModule
|
| 129 |
+
ema_decay: 0.999
|
| 130 |
+
loss:
|
| 131 |
+
_target_: nequip.train.EnergyForceLoss
|
| 132 |
+
per_atom_energy: true
|
| 133 |
+
coeffs:
|
| 134 |
+
total_energy: 1.0
|
| 135 |
+
forces: 1.0
|
| 136 |
+
val_metrics:
|
| 137 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 138 |
+
coeffs:
|
| 139 |
+
total_energy_mae: 1.0
|
| 140 |
+
forces_mae: 1.0
|
| 141 |
+
train_metrics:
|
| 142 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 143 |
+
coeffs:
|
| 144 |
+
total_energy_mae: 1.0
|
| 145 |
+
forces_mae: 1.0
|
| 146 |
+
test_metrics:
|
| 147 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 148 |
+
coeffs:
|
| 149 |
+
total_energy_mae: 1.0
|
| 150 |
+
forces_mae: 1.0
|
| 151 |
+
optimizer:
|
| 152 |
+
_target_: torch.optim.Adam
|
| 153 |
+
lr: 0.005
|
| 154 |
+
lr_scheduler:
|
| 155 |
+
scheduler:
|
| 156 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 157 |
+
factor: 0.5
|
| 158 |
+
patience: 20
|
| 159 |
+
threshold: 0.01
|
| 160 |
+
min_lr: 1.0e-06
|
| 161 |
+
monitor: val0_epoch/weighted_sum
|
| 162 |
+
interval: epoch
|
| 163 |
+
frequency: 1
|
| 164 |
+
model:
|
| 165 |
+
_target_: nequip.model.NequIPGNNModel
|
| 166 |
+
seed: 42
|
| 167 |
+
model_dtype: float32
|
| 168 |
+
type_names:
|
| 169 |
+
- C
|
| 170 |
+
r_max: 5.0
|
| 171 |
+
num_bessels: 8
|
| 172 |
+
bessel_trainable: false
|
| 173 |
+
polynomial_cutoff_p: 6
|
| 174 |
+
num_layers: 4
|
| 175 |
+
l_max: 2
|
| 176 |
+
parity: true
|
| 177 |
+
num_features: 32
|
| 178 |
+
radial_mlp_depth: 2
|
| 179 |
+
radial_mlp_width: 64
|
| 180 |
+
avg_num_neighbors: 86.01875
|
| 181 |
+
per_type_energy_scales:
|
| 182 |
+
C: 2.293477411300846
|
| 183 |
+
per_type_energy_shifts: -163.60597463189032
|
| 184 |
+
per_type_energy_scales_trainable: false
|
| 185 |
+
per_type_energy_shifts_trainable: false
|
| 186 |
+
ema_decay: 0.999
|
2_training/forces/outputs/2026-03-03/13-26-03/nequip_diamond/version_0/metrics.csv
ADDED
|
@@ -0,0 +1,23 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
epoch,lr-Adam,step,train_loss_epoch/forces_mse,train_loss_epoch/per_atom_energy_mse,train_loss_epoch/weighted_sum,train_loss_step/forces_mse,train_loss_step/per_atom_energy_mse,train_loss_step/weighted_sum,train_metric_epoch/forces_mae,train_metric_epoch/forces_maxabserr,train_metric_epoch/forces_rmse,train_metric_epoch/per_atom_energy_mae,train_metric_epoch/per_atom_energy_maxabserr,train_metric_epoch/per_atom_energy_rmse,train_metric_epoch/total_energy_mae,train_metric_epoch/total_energy_maxabserr,train_metric_epoch/total_energy_rmse,train_metric_epoch/weighted_sum,train_metric_step/forces_mae,train_metric_step/forces_maxabserr,train_metric_step/forces_rmse,train_metric_step/per_atom_energy_mae,train_metric_step/per_atom_energy_maxabserr,train_metric_step/per_atom_energy_rmse,train_metric_step/total_energy_mae,train_metric_step/total_energy_maxabserr,train_metric_step/total_energy_rmse,train_metric_step/weighted_sum,val0_epoch/forces_mae,val0_epoch/forces_maxabserr,val0_epoch/forces_rmse,val0_epoch/per_atom_energy_mae,val0_epoch/per_atom_energy_maxabserr,val0_epoch/per_atom_energy_rmse,val0_epoch/total_energy_mae,val0_epoch/total_energy_maxabserr,val0_epoch/total_energy_rmse,val0_epoch/weighted_sum
|
| 2 |
+
,0.005,0,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
|
| 3 |
+
0,,9,,,,2.7172739677627944,0.3741529280516437,1.545713447907219,,,,,,,,,,,1.008017379391712,5.475321930090893,1.648415593156894,0.6034137821719412,0.7036372102543851,0.6116804133300687,9.654620514751059,11.258195364070161,9.7868866132811,5.331318947071385,,,,,,,,,,
|
| 4 |
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0,,19,,,,0.45382033425270346,0.004363041209565844,0.22909168773113464,,,,,,,,,,,0.40141676495385514,2.6291148422986463,0.6736618842213826,0.0660322152816093,0.0677018723029903,0.06605332095788859,1.0565154445057487,1.0832299568478447,1.0568531353262174,0.728966104729802,,,,,,,,,,
|
| 5 |
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0,,19,,,,,,,,,,,,,,,,,,,,,,,,,,,0.4134990817482701,2.234326299331487,0.5838837510064255,0.036091958021722804,0.06961592038859976,0.04029693380817912,0.5774713283475649,1.1138547262175962,0.6447509409308659,0.4954852050479175
|
| 6 |
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0,,19,2.1935368026674946,0.17268817393736932,1.183112488302432,,,,0.8743286345966428,9.298511207500198,1.4810593515006394,0.3424369173776349,0.747037886188707,0.4155576661997337,5.478990678042158,11.952606179019313,6.6489226591957395,3.1766596563194005,,,,,,,,,,,,,,,,,,,,
|
| 7 |
+
,0.005,20,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
|
| 8 |
+
1,,29,,,,0.20089254594716544,0.017734889436122333,0.10931371769164389,,,,,,,,,,,0.35677644537190484,1.200678679506066,0.4482103813469356,0.1331292821497101,0.13651803862151723,0.13317240493481497,2.1300685143953615,2.1842886179442758,2.1307584789570395,1.243422479883633,,,,,,,,,,
|
| 9 |
+
1,,39,,,,0.49226302038338265,0.00041785111156945084,0.24634043574747605,,,,,,,,,,,0.5754851034089933,1.965749242780153,0.7016145810795145,0.019767611601452018,0.024972670980901057,0.020441406790371618,0.3162817856232323,0.3995627356944169,0.3270625086459459,0.4458834445161128,,,,,,,,,,
|
| 10 |
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1,,39,,,,,,,,,,,,,,,,,,,,,,,,,,,0.3770523933091296,1.7886904542457014,0.5239343229008805,0.022298252910559313,0.053635321483596954,0.027982948519603177,0.356772046568949,0.8581651437375513,0.44772717631365083,0.36691221993903933
|
| 11 |
+
1,,39,0.6589388351365908,0.07516339330011207,0.36705111421835146,,,,0.4461351230290479,6.559213974229854,0.8117504759078314,0.23512460406011043,0.4940096170945196,0.2741594304416904,3.761993664961767,7.904153873512314,4.386550887067046,2.1040643939954076,,,,,,,,,,,,,,,,,,,,
|
| 12 |
+
,0.005,40,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
|
| 13 |
+
2,,49,,,,0.06830543171570508,0.07229296041980376,0.07029919606775442,,,,,,,,,,,0.18870390147766117,0.7664823347010171,0.2613530786421026,0.2688552056484639,0.27199189427278725,0.26887350263609794,4.301683290375422,4.351870308364596,4.301976042177567,2.2451935959265414,,,,,,,,,,
|
| 14 |
+
2,,59,,,,0.04999163003037508,0.020995115686822753,0.035493372858598916,,,,,,,,,,,0.16877665004740053,0.7191932640177066,0.22358808114560821,0.14488108677743128,0.14702267054025242,0.14489691400034285,2.3180973884389005,2.3523627286440387,2.3183506240054856,1.2434370192431505,,,,,,,,,,
|
| 15 |
+
2,,59,,,,,,,,,,,,,,,,,,,,,,,,,,,0.2980927796417999,1.7126527244130583,0.4368080979706731,0.012858025568891662,0.02095354416226769,0.014035467058842848,0.20572840910226659,0.33525670659628304,0.22456747294148557,0.2519105943720332
|
| 16 |
+
2,,59,0.43948960216497485,0.03412818658675428,0.23680889437586455,,,,0.35633359061907205,5.664620344264616,0.6629401195922411,0.16097254815472514,0.31834737354532194,0.1847381568240689,2.5755607704756023,5.093557976725151,2.9558105091851026,1.4659471805473372,,,,,,,,,,,,,,,,,,,,
|
| 17 |
+
,0.005,60,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
|
| 18 |
+
3,,69,,,,0.19353891584000982,0.001229079696089641,0.09738399776804973,,,,,,,,,,,0.288605827215063,1.4375539445143417,0.43993058070564933,0.03398817374764462,0.042583738964054874,0.035058232928794925,0.543810779962314,0.681339823424878,0.5609317268607188,0.4162083035886885,,,,,,,,,,
|
| 19 |
+
3,,79,,,,0.006944104058753617,0.0010433882148049053,0.003993746136779261,,,,,,,,,,,0.06849031758755181,0.19690962338787227,0.08333129099416148,0.0323014654917273,0.03236097928555637,0.03230152031723747,0.5168234478676368,0.5177756685689019,0.5168243250757996,0.29265688272759427,,,,,,,,,,
|
| 20 |
+
3,,79,,,,,,,,,,,,,,,,,,,,,,,,,,,0.2565603161390387,1.431994421762429,0.3756277344906815,0.026916970799169347,0.03166547602629066,0.027091958311685583,0.43067153278670955,0.5066476164206506,0.4334713329869693,0.34361592446287414
|
| 21 |
+
3,,79,0.30961820603523665,0.01035593945374029,0.15998707274448848,,,,0.3066400107858788,4.882105589174221,0.5564334695498075,0.08937950503467675,0.17434470853854123,0.10176413638281558,1.430072080554828,2.7895153366166596,1.6282261821250492,0.8683560456703534,,,,,,,,,,,,,,,,,,,,
|
| 22 |
+
,0.005,80,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
|
| 23 |
+
4,,89,,,,0.0062478239451153215,1.4150293724995901e-05,0.0031309871194201587,,,,,,,,,,,0.06322455126352212,0.23894554604776275,0.07904317772657753,0.0037591233387246348,0.003897995399455567,0.003761687616615168,0.060145973419594156,0.062367926391289075,0.060187001865842686,0.06168526234155814,,,,,,,,,,
|
2_training/forces/outputs/2026-03-03/13-26-03/train.log
ADDED
|
@@ -0,0 +1,16 @@
|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
[2026-03-03 13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] Version Information:
|
| 2 |
+
[2026-03-03 13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] torch 2.8.0
|
| 3 |
+
[2026-03-03 13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] e3nn 0.5.9
|
| 4 |
+
[2026-03-03 13:26:03,401][nequip.utils.versions.package_versions][INFO] - [rank: 0] nequip 0.16.3
|
| 5 |
+
[2026-03-03 13:26:03,401][nequip.scripts.train][INFO] - [rank: 0] This `nequip-train` run will perform the following tasks: ['train', 'test']
|
| 6 |
+
[2026-03-03 13:26:03,401][nequip.scripts.train][INFO] - [rank: 0] and use the output directory provided by Hydra: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-26-03
|
| 7 |
+
[2026-03-03 13:26:03,426][nequip.scripts.train][INFO] - [rank: 0] Building datamodule ...
|
| 8 |
+
[2026-03-03 13:26:03,434][nequip.data.datamodule._base_datamodule][INFO] - [rank: 0] Found 1 training dataset(s), 1 validation dataset(s), 1 test dataset(s), and 0 predict dataset(s).
|
| 9 |
+
[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] Computed data statistics:
|
| 10 |
+
[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] num_neighbors_mean: 86.01875
|
| 11 |
+
[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] per_type_num_neighbors_mean_C: 86.01875
|
| 12 |
+
[2026-03-03 13:26:03,815][nequip.data.stats_manager][INFO] - [rank: 0] per_atom_energy_mean: -163.60597463189032
|
| 13 |
+
[2026-03-03 13:26:03,816][nequip.data.stats_manager][INFO] - [rank: 0] forces_rms: 2.293477411300846
|
| 14 |
+
[2026-03-03 13:26:03,816][nequip.data.stats_manager][INFO] - [rank: 0] per_type_forces_rms_C: 2.293477411300846
|
| 15 |
+
[2026-03-03 13:26:03,819][nequip.scripts.train][INFO] - [rank: 0] Building model and training_module from scratch ...
|
| 16 |
+
[2026-03-03 13:26:04,707][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN START
|
2_training/forces/outputs/2026-03-03/13-29-04/.hydra/config.yaml
ADDED
|
@@ -0,0 +1,110 @@
|
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|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
run:
|
| 2 |
+
- train
|
| 3 |
+
- test
|
| 4 |
+
cutoff_radius: 5.0
|
| 5 |
+
num_layers: 4
|
| 6 |
+
l_max: 2
|
| 7 |
+
num_features: 32
|
| 8 |
+
model_type_names:
|
| 9 |
+
- C
|
| 10 |
+
chemical_species: ${model_type_names}
|
| 11 |
+
monitored_metric: val0_epoch/weighted_sum
|
| 12 |
+
data:
|
| 13 |
+
_target_: nequip.data.datamodule.ASEDataModule
|
| 14 |
+
seed: 42
|
| 15 |
+
split_dataset:
|
| 16 |
+
file_path: ${hydra:runtime.cwd}/dataset.xyz
|
| 17 |
+
train: 0.8
|
| 18 |
+
val: 0.1
|
| 19 |
+
test: 0.1
|
| 20 |
+
transforms:
|
| 21 |
+
- _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
|
| 22 |
+
model_type_names: ${model_type_names}
|
| 23 |
+
- _target_: nequip.data.transforms.NeighborListTransform
|
| 24 |
+
r_max: ${cutoff_radius}
|
| 25 |
+
train_dataloader:
|
| 26 |
+
_target_: torch.utils.data.DataLoader
|
| 27 |
+
batch_size: 2
|
| 28 |
+
num_workers: 4
|
| 29 |
+
shuffle: true
|
| 30 |
+
val_dataloader:
|
| 31 |
+
_target_: torch.utils.data.DataLoader
|
| 32 |
+
batch_size: 10
|
| 33 |
+
num_workers: ${data.train_dataloader.num_workers}
|
| 34 |
+
test_dataloader: ${data.val_dataloader}
|
| 35 |
+
stats_manager:
|
| 36 |
+
_target_: nequip.data.CommonDataStatisticsManager
|
| 37 |
+
dataloader_kwargs:
|
| 38 |
+
batch_size: 10
|
| 39 |
+
type_names: ${model_type_names}
|
| 40 |
+
trainer:
|
| 41 |
+
_target_: lightning.Trainer
|
| 42 |
+
accelerator: gpu
|
| 43 |
+
enable_checkpointing: true
|
| 44 |
+
max_epochs: 2000
|
| 45 |
+
log_every_n_steps: 10
|
| 46 |
+
logger:
|
| 47 |
+
_target_: lightning.pytorch.loggers.CSVLogger
|
| 48 |
+
save_dir: ${hydra:runtime.output_dir}
|
| 49 |
+
name: nequip_diamond
|
| 50 |
+
callbacks:
|
| 51 |
+
- _target_: lightning.pytorch.callbacks.EarlyStopping
|
| 52 |
+
monitor: ${monitored_metric}
|
| 53 |
+
min_delta: 0.0001
|
| 54 |
+
patience: 50
|
| 55 |
+
- _target_: lightning.pytorch.callbacks.ModelCheckpoint
|
| 56 |
+
monitor: ${monitored_metric}
|
| 57 |
+
dirpath: ${hydra:runtime.output_dir}
|
| 58 |
+
filename: best
|
| 59 |
+
save_last: true
|
| 60 |
+
- _target_: lightning.pytorch.callbacks.LearningRateMonitor
|
| 61 |
+
logging_interval: epoch
|
| 62 |
+
training_module:
|
| 63 |
+
_target_: nequip.train.EMALightningModule
|
| 64 |
+
ema_decay: 0.999
|
| 65 |
+
loss:
|
| 66 |
+
_target_: nequip.train.EnergyForceLoss
|
| 67 |
+
per_atom_energy: true
|
| 68 |
+
coeffs:
|
| 69 |
+
total_energy: 1.0
|
| 70 |
+
forces: 1.0
|
| 71 |
+
val_metrics:
|
| 72 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 73 |
+
coeffs:
|
| 74 |
+
total_energy_mae: 1.0
|
| 75 |
+
forces_mae: 1.0
|
| 76 |
+
train_metrics: ${training_module.val_metrics}
|
| 77 |
+
test_metrics: ${training_module.val_metrics}
|
| 78 |
+
optimizer:
|
| 79 |
+
_target_: torch.optim.Adam
|
| 80 |
+
lr: 0.005
|
| 81 |
+
lr_scheduler:
|
| 82 |
+
scheduler:
|
| 83 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 84 |
+
factor: 0.5
|
| 85 |
+
patience: 20
|
| 86 |
+
threshold: 0.01
|
| 87 |
+
min_lr: 1.0e-06
|
| 88 |
+
monitor: ${monitored_metric}
|
| 89 |
+
interval: epoch
|
| 90 |
+
frequency: 1
|
| 91 |
+
model:
|
| 92 |
+
_target_: nequip.model.NequIPGNNModel
|
| 93 |
+
seed: 42
|
| 94 |
+
model_dtype: float32
|
| 95 |
+
type_names: ${model_type_names}
|
| 96 |
+
r_max: ${cutoff_radius}
|
| 97 |
+
num_bessels: 8
|
| 98 |
+
bessel_trainable: false
|
| 99 |
+
polynomial_cutoff_p: 6
|
| 100 |
+
num_layers: ${num_layers}
|
| 101 |
+
l_max: ${l_max}
|
| 102 |
+
parity: true
|
| 103 |
+
num_features: ${num_features}
|
| 104 |
+
radial_mlp_depth: 2
|
| 105 |
+
radial_mlp_width: 64
|
| 106 |
+
avg_num_neighbors: ${training_data_stats:num_neighbors_mean}
|
| 107 |
+
per_type_energy_scales: ${training_data_stats:per_type_forces_rms}
|
| 108 |
+
per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean}
|
| 109 |
+
per_type_energy_scales_trainable: false
|
| 110 |
+
per_type_energy_shifts_trainable: false
|
2_training/forces/outputs/2026-03-03/13-29-04/.hydra/hydra.yaml
ADDED
|
@@ -0,0 +1,154 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
hydra:
|
| 2 |
+
run:
|
| 3 |
+
dir: outputs/${now:%Y-%m-%d}/${now:%H-%M-%S}
|
| 4 |
+
sweep:
|
| 5 |
+
dir: multirun/${now:%Y-%m-%d}/${now:%H-%M-%S}
|
| 6 |
+
subdir: ${hydra.job.num}
|
| 7 |
+
launcher:
|
| 8 |
+
_target_: hydra._internal.core_plugins.basic_launcher.BasicLauncher
|
| 9 |
+
sweeper:
|
| 10 |
+
_target_: hydra._internal.core_plugins.basic_sweeper.BasicSweeper
|
| 11 |
+
max_batch_size: null
|
| 12 |
+
params: null
|
| 13 |
+
help:
|
| 14 |
+
app_name: ${hydra.job.name}
|
| 15 |
+
header: '${hydra.help.app_name} is powered by Hydra.
|
| 16 |
+
|
| 17 |
+
'
|
| 18 |
+
footer: 'Powered by Hydra (https://hydra.cc)
|
| 19 |
+
|
| 20 |
+
Use --hydra-help to view Hydra specific help
|
| 21 |
+
|
| 22 |
+
'
|
| 23 |
+
template: '${hydra.help.header}
|
| 24 |
+
|
| 25 |
+
== Configuration groups ==
|
| 26 |
+
|
| 27 |
+
Compose your configuration from those groups (group=option)
|
| 28 |
+
|
| 29 |
+
|
| 30 |
+
$APP_CONFIG_GROUPS
|
| 31 |
+
|
| 32 |
+
|
| 33 |
+
== Config ==
|
| 34 |
+
|
| 35 |
+
Override anything in the config (foo.bar=value)
|
| 36 |
+
|
| 37 |
+
|
| 38 |
+
$CONFIG
|
| 39 |
+
|
| 40 |
+
|
| 41 |
+
${hydra.help.footer}
|
| 42 |
+
|
| 43 |
+
'
|
| 44 |
+
hydra_help:
|
| 45 |
+
template: 'Hydra (${hydra.runtime.version})
|
| 46 |
+
|
| 47 |
+
See https://hydra.cc for more info.
|
| 48 |
+
|
| 49 |
+
|
| 50 |
+
== Flags ==
|
| 51 |
+
|
| 52 |
+
$FLAGS_HELP
|
| 53 |
+
|
| 54 |
+
|
| 55 |
+
== Configuration groups ==
|
| 56 |
+
|
| 57 |
+
Compose your configuration from those groups (For example, append hydra/job_logging=disabled
|
| 58 |
+
to command line)
|
| 59 |
+
|
| 60 |
+
|
| 61 |
+
$HYDRA_CONFIG_GROUPS
|
| 62 |
+
|
| 63 |
+
|
| 64 |
+
Use ''--cfg hydra'' to Show the Hydra config.
|
| 65 |
+
|
| 66 |
+
'
|
| 67 |
+
hydra_help: ???
|
| 68 |
+
hydra_logging:
|
| 69 |
+
version: 1
|
| 70 |
+
formatters:
|
| 71 |
+
simple:
|
| 72 |
+
format: '[%(asctime)s][HYDRA] %(message)s'
|
| 73 |
+
handlers:
|
| 74 |
+
console:
|
| 75 |
+
class: logging.StreamHandler
|
| 76 |
+
formatter: simple
|
| 77 |
+
stream: ext://sys.stdout
|
| 78 |
+
root:
|
| 79 |
+
level: INFO
|
| 80 |
+
handlers:
|
| 81 |
+
- console
|
| 82 |
+
loggers:
|
| 83 |
+
logging_example:
|
| 84 |
+
level: DEBUG
|
| 85 |
+
disable_existing_loggers: false
|
| 86 |
+
job_logging:
|
| 87 |
+
version: 1
|
| 88 |
+
formatters:
|
| 89 |
+
simple:
|
| 90 |
+
format: '[%(asctime)s][%(name)s][%(levelname)s] - %(message)s'
|
| 91 |
+
handlers:
|
| 92 |
+
console:
|
| 93 |
+
class: logging.StreamHandler
|
| 94 |
+
formatter: simple
|
| 95 |
+
stream: ext://sys.stdout
|
| 96 |
+
file:
|
| 97 |
+
class: logging.FileHandler
|
| 98 |
+
formatter: simple
|
| 99 |
+
filename: ${hydra.runtime.output_dir}/${hydra.job.name}.log
|
| 100 |
+
root:
|
| 101 |
+
level: INFO
|
| 102 |
+
handlers:
|
| 103 |
+
- console
|
| 104 |
+
- file
|
| 105 |
+
disable_existing_loggers: false
|
| 106 |
+
env: {}
|
| 107 |
+
mode: RUN
|
| 108 |
+
searchpath: []
|
| 109 |
+
callbacks: {}
|
| 110 |
+
output_subdir: .hydra
|
| 111 |
+
overrides:
|
| 112 |
+
hydra:
|
| 113 |
+
- hydra.mode=RUN
|
| 114 |
+
task: []
|
| 115 |
+
job:
|
| 116 |
+
name: train
|
| 117 |
+
chdir: null
|
| 118 |
+
override_dirname: ''
|
| 119 |
+
id: ???
|
| 120 |
+
num: ???
|
| 121 |
+
config_name: train
|
| 122 |
+
env_set: {}
|
| 123 |
+
env_copy: []
|
| 124 |
+
config:
|
| 125 |
+
override_dirname:
|
| 126 |
+
kv_sep: '='
|
| 127 |
+
item_sep: ','
|
| 128 |
+
exclude_keys: []
|
| 129 |
+
runtime:
|
| 130 |
+
version: 1.3.2
|
| 131 |
+
version_base: '1.3'
|
| 132 |
+
cwd: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces
|
| 133 |
+
config_sources:
|
| 134 |
+
- path: hydra.conf
|
| 135 |
+
schema: pkg
|
| 136 |
+
provider: hydra
|
| 137 |
+
- path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces
|
| 138 |
+
schema: file
|
| 139 |
+
provider: main
|
| 140 |
+
- path: ''
|
| 141 |
+
schema: structured
|
| 142 |
+
provider: schema
|
| 143 |
+
output_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04
|
| 144 |
+
choices:
|
| 145 |
+
hydra/env: default
|
| 146 |
+
hydra/callbacks: null
|
| 147 |
+
hydra/job_logging: default
|
| 148 |
+
hydra/hydra_logging: default
|
| 149 |
+
hydra/hydra_help: default
|
| 150 |
+
hydra/help: default
|
| 151 |
+
hydra/sweeper: basic
|
| 152 |
+
hydra/launcher: basic
|
| 153 |
+
hydra/output: default
|
| 154 |
+
verbose: false
|
2_training/forces/outputs/2026-03-03/13-29-04/.hydra/overrides.yaml
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
+
[]
|
2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:17846ea3985aecd3dfd4f1ba76967543d1077e3002f1beda518dd2dade098565
|
| 3 |
+
size 12381899
|
2_training/forces/outputs/2026-03-03/13-29-04/last.ckpt
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:17846ea3985aecd3dfd4f1ba76967543d1077e3002f1beda518dd2dade098565
|
| 3 |
+
size 12381899
|
2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/hparams.yaml
ADDED
|
@@ -0,0 +1,186 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
model:
|
| 2 |
+
_target_: nequip.model.NequIPGNNModel
|
| 3 |
+
seed: 42
|
| 4 |
+
model_dtype: float32
|
| 5 |
+
type_names:
|
| 6 |
+
- C
|
| 7 |
+
r_max: 5.0
|
| 8 |
+
num_bessels: 8
|
| 9 |
+
bessel_trainable: false
|
| 10 |
+
polynomial_cutoff_p: 6
|
| 11 |
+
num_layers: 4
|
| 12 |
+
l_max: 2
|
| 13 |
+
parity: true
|
| 14 |
+
num_features: 32
|
| 15 |
+
radial_mlp_depth: 2
|
| 16 |
+
radial_mlp_width: 64
|
| 17 |
+
avg_num_neighbors: 86.01875
|
| 18 |
+
per_type_energy_scales:
|
| 19 |
+
C: 2.293477411300846
|
| 20 |
+
per_type_energy_shifts: -163.60597463189032
|
| 21 |
+
per_type_energy_scales_trainable: false
|
| 22 |
+
per_type_energy_shifts_trainable: false
|
| 23 |
+
optimizer:
|
| 24 |
+
_target_: torch.optim.Adam
|
| 25 |
+
lr: 0.005
|
| 26 |
+
lr_scheduler:
|
| 27 |
+
scheduler:
|
| 28 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 29 |
+
factor: 0.5
|
| 30 |
+
patience: 20
|
| 31 |
+
threshold: 0.01
|
| 32 |
+
min_lr: 1.0e-06
|
| 33 |
+
monitor: val0_epoch/weighted_sum
|
| 34 |
+
interval: epoch
|
| 35 |
+
frequency: 1
|
| 36 |
+
loss:
|
| 37 |
+
_target_: nequip.train.EnergyForceLoss
|
| 38 |
+
per_atom_energy: true
|
| 39 |
+
coeffs:
|
| 40 |
+
total_energy: 1.0
|
| 41 |
+
forces: 1.0
|
| 42 |
+
train_metrics:
|
| 43 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 44 |
+
coeffs:
|
| 45 |
+
total_energy_mae: 1.0
|
| 46 |
+
forces_mae: 1.0
|
| 47 |
+
val_metrics:
|
| 48 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 49 |
+
coeffs:
|
| 50 |
+
total_energy_mae: 1.0
|
| 51 |
+
forces_mae: 1.0
|
| 52 |
+
test_metrics:
|
| 53 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 54 |
+
coeffs:
|
| 55 |
+
total_energy_mae: 1.0
|
| 56 |
+
forces_mae: 1.0
|
| 57 |
+
num_datasets:
|
| 58 |
+
train: 1
|
| 59 |
+
val: 1
|
| 60 |
+
test: 1
|
| 61 |
+
predict: 0
|
| 62 |
+
info_dict:
|
| 63 |
+
versions:
|
| 64 |
+
torch: 2.8.0
|
| 65 |
+
e3nn: 0.5.9
|
| 66 |
+
nequip: 0.16.3
|
| 67 |
+
data:
|
| 68 |
+
_target_: nequip.data.datamodule.ASEDataModule
|
| 69 |
+
seed: 42
|
| 70 |
+
split_dataset:
|
| 71 |
+
file_path: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz
|
| 72 |
+
train: 0.8
|
| 73 |
+
val: 0.1
|
| 74 |
+
test: 0.1
|
| 75 |
+
transforms:
|
| 76 |
+
- _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
|
| 77 |
+
model_type_names:
|
| 78 |
+
- C
|
| 79 |
+
- _target_: nequip.data.transforms.NeighborListTransform
|
| 80 |
+
r_max: 5.0
|
| 81 |
+
train_dataloader:
|
| 82 |
+
_target_: torch.utils.data.DataLoader
|
| 83 |
+
batch_size: 2
|
| 84 |
+
num_workers: 4
|
| 85 |
+
shuffle: true
|
| 86 |
+
val_dataloader:
|
| 87 |
+
_target_: torch.utils.data.DataLoader
|
| 88 |
+
batch_size: 10
|
| 89 |
+
num_workers: 4
|
| 90 |
+
test_dataloader:
|
| 91 |
+
_target_: torch.utils.data.DataLoader
|
| 92 |
+
batch_size: 10
|
| 93 |
+
num_workers: 4
|
| 94 |
+
stats_manager:
|
| 95 |
+
_target_: nequip.data.CommonDataStatisticsManager
|
| 96 |
+
dataloader_kwargs:
|
| 97 |
+
batch_size: 10
|
| 98 |
+
type_names:
|
| 99 |
+
- C
|
| 100 |
+
trainer:
|
| 101 |
+
_target_: lightning.Trainer
|
| 102 |
+
accelerator: gpu
|
| 103 |
+
enable_checkpointing: true
|
| 104 |
+
max_epochs: 2000
|
| 105 |
+
log_every_n_steps: 10
|
| 106 |
+
logger:
|
| 107 |
+
_target_: lightning.pytorch.loggers.CSVLogger
|
| 108 |
+
save_dir: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04
|
| 109 |
+
name: nequip_diamond
|
| 110 |
+
callbacks:
|
| 111 |
+
- _target_: lightning.pytorch.callbacks.EarlyStopping
|
| 112 |
+
monitor: val0_epoch/weighted_sum
|
| 113 |
+
min_delta: 0.0001
|
| 114 |
+
patience: 50
|
| 115 |
+
- _target_: lightning.pytorch.callbacks.ModelCheckpoint
|
| 116 |
+
monitor: val0_epoch/weighted_sum
|
| 117 |
+
dirpath: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04
|
| 118 |
+
filename: best
|
| 119 |
+
save_last: true
|
| 120 |
+
- _target_: lightning.pytorch.callbacks.LearningRateMonitor
|
| 121 |
+
logging_interval: epoch
|
| 122 |
+
global_options:
|
| 123 |
+
allow_tf32: false
|
| 124 |
+
runs:
|
| 125 |
+
- train
|
| 126 |
+
- test
|
| 127 |
+
training_module:
|
| 128 |
+
_target_: nequip.train.EMALightningModule
|
| 129 |
+
ema_decay: 0.999
|
| 130 |
+
loss:
|
| 131 |
+
_target_: nequip.train.EnergyForceLoss
|
| 132 |
+
per_atom_energy: true
|
| 133 |
+
coeffs:
|
| 134 |
+
total_energy: 1.0
|
| 135 |
+
forces: 1.0
|
| 136 |
+
val_metrics:
|
| 137 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 138 |
+
coeffs:
|
| 139 |
+
total_energy_mae: 1.0
|
| 140 |
+
forces_mae: 1.0
|
| 141 |
+
train_metrics:
|
| 142 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 143 |
+
coeffs:
|
| 144 |
+
total_energy_mae: 1.0
|
| 145 |
+
forces_mae: 1.0
|
| 146 |
+
test_metrics:
|
| 147 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 148 |
+
coeffs:
|
| 149 |
+
total_energy_mae: 1.0
|
| 150 |
+
forces_mae: 1.0
|
| 151 |
+
optimizer:
|
| 152 |
+
_target_: torch.optim.Adam
|
| 153 |
+
lr: 0.005
|
| 154 |
+
lr_scheduler:
|
| 155 |
+
scheduler:
|
| 156 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 157 |
+
factor: 0.5
|
| 158 |
+
patience: 20
|
| 159 |
+
threshold: 0.01
|
| 160 |
+
min_lr: 1.0e-06
|
| 161 |
+
monitor: val0_epoch/weighted_sum
|
| 162 |
+
interval: epoch
|
| 163 |
+
frequency: 1
|
| 164 |
+
model:
|
| 165 |
+
_target_: nequip.model.NequIPGNNModel
|
| 166 |
+
seed: 42
|
| 167 |
+
model_dtype: float32
|
| 168 |
+
type_names:
|
| 169 |
+
- C
|
| 170 |
+
r_max: 5.0
|
| 171 |
+
num_bessels: 8
|
| 172 |
+
bessel_trainable: false
|
| 173 |
+
polynomial_cutoff_p: 6
|
| 174 |
+
num_layers: 4
|
| 175 |
+
l_max: 2
|
| 176 |
+
parity: true
|
| 177 |
+
num_features: 32
|
| 178 |
+
radial_mlp_depth: 2
|
| 179 |
+
radial_mlp_width: 64
|
| 180 |
+
avg_num_neighbors: 86.01875
|
| 181 |
+
per_type_energy_scales:
|
| 182 |
+
C: 2.293477411300846
|
| 183 |
+
per_type_energy_shifts: -163.60597463189032
|
| 184 |
+
per_type_energy_scales_trainable: false
|
| 185 |
+
per_type_energy_shifts_trainable: false
|
| 186 |
+
ema_decay: 0.999
|
2_training/forces/outputs/2026-03-03/13-29-04/nequip_diamond/version_0/metrics.csv
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2_training/forces/outputs/2026-03-03/13-29-04/train.log
ADDED
|
@@ -0,0 +1,19 @@
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|
| 1 |
+
[2026-03-03 13:29:04,337][nequip.utils.versions.package_versions][INFO] - [rank: 0] Version Information:
|
| 2 |
+
[2026-03-03 13:29:04,337][nequip.utils.versions.package_versions][INFO] - [rank: 0] torch 2.8.0
|
| 3 |
+
[2026-03-03 13:29:04,337][nequip.utils.versions.package_versions][INFO] - [rank: 0] e3nn 0.5.9
|
| 4 |
+
[2026-03-03 13:29:04,337][nequip.utils.versions.package_versions][INFO] - [rank: 0] nequip 0.16.3
|
| 5 |
+
[2026-03-03 13:29:04,337][nequip.scripts.train][INFO] - [rank: 0] This `nequip-train` run will perform the following tasks: ['train', 'test']
|
| 6 |
+
[2026-03-03 13:29:04,337][nequip.scripts.train][INFO] - [rank: 0] and use the output directory provided by Hydra: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04
|
| 7 |
+
[2026-03-03 13:29:04,368][nequip.scripts.train][INFO] - [rank: 0] Building datamodule ...
|
| 8 |
+
[2026-03-03 13:29:04,376][nequip.data.datamodule._base_datamodule][INFO] - [rank: 0] Found 1 training dataset(s), 1 validation dataset(s), 1 test dataset(s), and 0 predict dataset(s).
|
| 9 |
+
[2026-03-03 13:29:04,752][nequip.data.stats_manager][INFO] - [rank: 0] Computed data statistics:
|
| 10 |
+
[2026-03-03 13:29:04,752][nequip.data.stats_manager][INFO] - [rank: 0] num_neighbors_mean: 86.01875
|
| 11 |
+
[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] per_type_num_neighbors_mean_C: 86.01875
|
| 12 |
+
[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] per_atom_energy_mean: -163.60597463189032
|
| 13 |
+
[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] forces_rms: 2.293477411300846
|
| 14 |
+
[2026-03-03 13:29:04,753][nequip.data.stats_manager][INFO] - [rank: 0] per_type_forces_rms_C: 2.293477411300846
|
| 15 |
+
[2026-03-03 13:29:04,757][nequip.scripts.train][INFO] - [rank: 0] Building model and training_module from scratch ...
|
| 16 |
+
[2026-03-03 13:29:05,655][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN START
|
| 17 |
+
[2026-03-03 13:38:14,891][nequip.scripts.train][INFO] - [rank: 0] TRAIN RUN END
|
| 18 |
+
[2026-03-03 13:38:14,891][nequip.scripts.train][INFO] - [rank: 0] TEST RUN START
|
| 19 |
+
[2026-03-03 13:38:15,232][nequip.scripts.train][INFO] - [rank: 0] TEST RUN END
|
2_training/forces/phonon_comparison_ref.png
ADDED
|
Git LFS Details
|
2_training/forces/phonon_slides.py
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
#!/usr/bin/env python
|
| 2 |
+
"""Phonon bar chart for slides - APS style.
|
| 3 |
+
Uses pre-computed data: _phonopy_freqs_ref.json and reference qpoints.yaml.
|
| 4 |
+
Outputs: pictures_ml/nequip_phonons.png
|
| 5 |
+
"""
|
| 6 |
+
import json
|
| 7 |
+
import os
|
| 8 |
+
import re
|
| 9 |
+
|
| 10 |
+
import numpy as np
|
| 11 |
+
import yaml
|
| 12 |
+
import matplotlib
|
| 13 |
+
matplotlib.use('Agg')
|
| 14 |
+
import matplotlib.pyplot as plt
|
| 15 |
+
|
| 16 |
+
SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__))
|
| 17 |
+
OUT_PATH = '/home/apolyukhin/git/aps_slides/random_slides/pictures_ml/nequip_phonons.png'
|
| 18 |
+
|
| 19 |
+
REF_QE_QPOINTS_YAML = (
|
| 20 |
+
'/home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/qpoints.yaml'
|
| 21 |
+
)
|
| 22 |
+
|
| 23 |
+
# =============================================================================
|
| 24 |
+
# APS slides style
|
| 25 |
+
# =============================================================================
|
| 26 |
+
marp_text_color = "#575279"
|
| 27 |
+
color_dfpt = "mediumseagreen" # DFT color
|
| 28 |
+
color_ml = "black" # ML color
|
| 29 |
+
alpha = 0.8
|
| 30 |
+
legend_alpha = 0.5
|
| 31 |
+
line_width = 3
|
| 32 |
+
fontsize = 22
|
| 33 |
+
|
| 34 |
+
plt.rcParams.update({
|
| 35 |
+
'font.size': fontsize,
|
| 36 |
+
'mathtext.fontset': 'cm',
|
| 37 |
+
'text.color': marp_text_color,
|
| 38 |
+
'axes.labelcolor': marp_text_color,
|
| 39 |
+
'xtick.color': marp_text_color,
|
| 40 |
+
'ytick.color': marp_text_color,
|
| 41 |
+
'axes.edgecolor': marp_text_color,
|
| 42 |
+
'axes.labelpad': 10,
|
| 43 |
+
})
|
| 44 |
+
|
| 45 |
+
cm1_per_thz = 33.35641
|
| 46 |
+
|
| 47 |
+
# =============================================================================
|
| 48 |
+
# Load data
|
| 49 |
+
# =============================================================================
|
| 50 |
+
freqs_json = os.path.join(SCRIPT_DIR, '_phonopy_freqs_ref.json')
|
| 51 |
+
with open(freqs_json) as f:
|
| 52 |
+
ml_thz = np.array(json.load(f)['freqs_thz'])
|
| 53 |
+
|
| 54 |
+
with open(REF_QE_QPOINTS_YAML) as f:
|
| 55 |
+
data = yaml.safe_load(f)
|
| 56 |
+
qe_cm1 = np.array([b['frequency'] for b in data['phonon'][0]['band']])
|
| 57 |
+
qe_thz = qe_cm1 / cm1_per_thz
|
| 58 |
+
|
| 59 |
+
dfpt_cm1 = qe_thz * cm1_per_thz
|
| 60 |
+
ml_cm1 = ml_thz * cm1_per_thz
|
| 61 |
+
|
| 62 |
+
n = max(len(dfpt_cm1), len(ml_cm1))
|
| 63 |
+
modes = np.arange(1, n + 1)
|
| 64 |
+
d = np.pad(dfpt_cm1, (0, n - len(dfpt_cm1)))
|
| 65 |
+
m = np.pad(ml_cm1, (0, n - len(ml_cm1)))
|
| 66 |
+
|
| 67 |
+
# MAE
|
| 68 |
+
mae = np.mean(np.abs(d - m))
|
| 69 |
+
print(f'MAE: {mae:.1f} cm-1')
|
| 70 |
+
|
| 71 |
+
# =============================================================================
|
| 72 |
+
# Plot
|
| 73 |
+
# =============================================================================
|
| 74 |
+
fig, ax = plt.subplots(figsize=(8, 5.5), facecolor='none')
|
| 75 |
+
ax.set_facecolor('none')
|
| 76 |
+
|
| 77 |
+
w = 0.35
|
| 78 |
+
ax.bar(modes - w/2, d, w, label='DFPT', color=color_dfpt, alpha=alpha)
|
| 79 |
+
ax.bar(modes + w/2, m, w, label='ML (NequIP)', color=color_ml, alpha=alpha)
|
| 80 |
+
|
| 81 |
+
ax.set_xlabel('Mode')
|
| 82 |
+
ax.set_ylabel('Frequency (cm$^{-1}$)')
|
| 83 |
+
ax.set_xticks(modes)
|
| 84 |
+
ax.legend(loc='upper left', framealpha=legend_alpha, fontsize=0.75*fontsize)
|
| 85 |
+
|
| 86 |
+
plt.tight_layout()
|
| 87 |
+
plt.savefig(OUT_PATH, dpi=300, transparent=True, bbox_inches='tight')
|
| 88 |
+
print(f'Saved: {OUT_PATH}')
|
2_training/forces/train.yaml
ADDED
|
@@ -0,0 +1,132 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# NequIP training config for diamond ML interatomic potential
|
| 2 |
+
# Trained on 50 displaced 2x2x2 FCC diamond supercells (QE PBE, ecutwfc=60 Ry)
|
| 3 |
+
|
| 4 |
+
run: [train, test]
|
| 5 |
+
|
| 6 |
+
cutoff_radius: 5.0 # Angstrom — covers ~5 neighbor shells in diamond
|
| 7 |
+
num_layers: 4
|
| 8 |
+
l_max: 2 # l=2 for better angular accuracy (diamond has sp3 bonding)
|
| 9 |
+
num_features: 32 # 32 is safe for 6GB GPU with l_max=2
|
| 10 |
+
|
| 11 |
+
model_type_names: [C]
|
| 12 |
+
chemical_species: ${model_type_names}
|
| 13 |
+
monitored_metric: val0_epoch/weighted_sum
|
| 14 |
+
|
| 15 |
+
data:
|
| 16 |
+
_target_: nequip.data.datamodule.ASEDataModule
|
| 17 |
+
seed: 42
|
| 18 |
+
|
| 19 |
+
split_dataset:
|
| 20 |
+
file_path: ${hydra:runtime.cwd}/dataset.xyz
|
| 21 |
+
train: 0.8 # 40 train
|
| 22 |
+
val: 0.1 # 5 val
|
| 23 |
+
test: 0.1 # 5 test
|
| 24 |
+
|
| 25 |
+
transforms:
|
| 26 |
+
- _target_: nequip.data.transforms.ChemicalSpeciesToAtomTypeMapper
|
| 27 |
+
model_type_names: ${model_type_names}
|
| 28 |
+
- _target_: nequip.data.transforms.NeighborListTransform
|
| 29 |
+
r_max: ${cutoff_radius}
|
| 30 |
+
|
| 31 |
+
train_dataloader:
|
| 32 |
+
_target_: torch.utils.data.DataLoader
|
| 33 |
+
batch_size: 2
|
| 34 |
+
num_workers: 4
|
| 35 |
+
shuffle: true
|
| 36 |
+
val_dataloader:
|
| 37 |
+
_target_: torch.utils.data.DataLoader
|
| 38 |
+
batch_size: 10
|
| 39 |
+
num_workers: ${data.train_dataloader.num_workers}
|
| 40 |
+
test_dataloader: ${data.val_dataloader}
|
| 41 |
+
|
| 42 |
+
stats_manager:
|
| 43 |
+
_target_: nequip.data.CommonDataStatisticsManager
|
| 44 |
+
dataloader_kwargs:
|
| 45 |
+
batch_size: 10
|
| 46 |
+
type_names: ${model_type_names}
|
| 47 |
+
|
| 48 |
+
trainer:
|
| 49 |
+
_target_: lightning.Trainer
|
| 50 |
+
accelerator: gpu
|
| 51 |
+
enable_checkpointing: true
|
| 52 |
+
max_epochs: 2000
|
| 53 |
+
log_every_n_steps: 10
|
| 54 |
+
|
| 55 |
+
logger:
|
| 56 |
+
_target_: lightning.pytorch.loggers.CSVLogger
|
| 57 |
+
save_dir: ${hydra:runtime.output_dir}
|
| 58 |
+
name: nequip_diamond
|
| 59 |
+
|
| 60 |
+
callbacks:
|
| 61 |
+
- _target_: lightning.pytorch.callbacks.EarlyStopping
|
| 62 |
+
monitor: ${monitored_metric}
|
| 63 |
+
min_delta: 1e-4
|
| 64 |
+
patience: 50
|
| 65 |
+
|
| 66 |
+
- _target_: lightning.pytorch.callbacks.ModelCheckpoint
|
| 67 |
+
monitor: ${monitored_metric}
|
| 68 |
+
dirpath: ${hydra:runtime.output_dir}
|
| 69 |
+
filename: best
|
| 70 |
+
save_last: true
|
| 71 |
+
|
| 72 |
+
- _target_: lightning.pytorch.callbacks.LearningRateMonitor
|
| 73 |
+
logging_interval: epoch
|
| 74 |
+
|
| 75 |
+
training_module:
|
| 76 |
+
_target_: nequip.train.EMALightningModule
|
| 77 |
+
ema_decay: 0.999
|
| 78 |
+
|
| 79 |
+
loss:
|
| 80 |
+
_target_: nequip.train.EnergyForceLoss
|
| 81 |
+
per_atom_energy: true
|
| 82 |
+
coeffs:
|
| 83 |
+
total_energy: 1.0
|
| 84 |
+
forces: 1.0
|
| 85 |
+
|
| 86 |
+
val_metrics:
|
| 87 |
+
_target_: nequip.train.EnergyForceMetrics
|
| 88 |
+
coeffs:
|
| 89 |
+
total_energy_mae: 1.0
|
| 90 |
+
forces_mae: 1.0
|
| 91 |
+
train_metrics: ${training_module.val_metrics}
|
| 92 |
+
test_metrics: ${training_module.val_metrics}
|
| 93 |
+
|
| 94 |
+
optimizer:
|
| 95 |
+
_target_: torch.optim.Adam
|
| 96 |
+
lr: 0.005
|
| 97 |
+
|
| 98 |
+
lr_scheduler:
|
| 99 |
+
scheduler:
|
| 100 |
+
_target_: torch.optim.lr_scheduler.ReduceLROnPlateau
|
| 101 |
+
factor: 0.5
|
| 102 |
+
patience: 20
|
| 103 |
+
threshold: 0.01
|
| 104 |
+
min_lr: 1e-6
|
| 105 |
+
monitor: ${monitored_metric}
|
| 106 |
+
interval: epoch
|
| 107 |
+
frequency: 1
|
| 108 |
+
|
| 109 |
+
model:
|
| 110 |
+
_target_: nequip.model.NequIPGNNModel
|
| 111 |
+
seed: 42
|
| 112 |
+
model_dtype: float32
|
| 113 |
+
type_names: ${model_type_names}
|
| 114 |
+
r_max: ${cutoff_radius}
|
| 115 |
+
|
| 116 |
+
num_bessels: 8
|
| 117 |
+
bessel_trainable: false
|
| 118 |
+
polynomial_cutoff_p: 6
|
| 119 |
+
|
| 120 |
+
num_layers: ${num_layers}
|
| 121 |
+
l_max: ${l_max}
|
| 122 |
+
parity: true
|
| 123 |
+
num_features: ${num_features}
|
| 124 |
+
|
| 125 |
+
radial_mlp_depth: 2
|
| 126 |
+
radial_mlp_width: 64
|
| 127 |
+
|
| 128 |
+
avg_num_neighbors: ${training_data_stats:num_neighbors_mean}
|
| 129 |
+
per_type_energy_scales: ${training_data_stats:per_type_forces_rms}
|
| 130 |
+
per_type_energy_shifts: ${training_data_stats:per_atom_energy_mean}
|
| 131 |
+
per_type_energy_scales_trainable: false
|
| 132 |
+
per_type_energy_shifts_trainable: false
|
2_training/forces/train_force.py
ADDED
|
@@ -0,0 +1,477 @@
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|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
#!/usr/bin/env python
|
| 2 |
+
"""Train NequIP force field for diamond; compare DFPT and ML phonons at Gamma.
|
| 3 |
+
|
| 4 |
+
Steps:
|
| 5 |
+
1. Build forces/dataset.xyz from QE displaced configs
|
| 6 |
+
(re-runs SCF with tprnfor=.true. for any disp without forces)
|
| 7 |
+
2. Run DFPT (ph.x) on pristine UC at q=Gamma
|
| 8 |
+
3. Train NequIP MLIP (nequip-train train.yaml) in deeph conda env
|
| 9 |
+
4. Compile model to diamond_ase.nequip.pt2 (nequip-compile)
|
| 10 |
+
5. Run phonopy + NequIP calculator to get ML Gamma frequencies
|
| 11 |
+
6. Plot + print comparison: DFPT vs ML phonons
|
| 12 |
+
|
| 13 |
+
Usage:
|
| 14 |
+
python train_force.py [params.json]
|
| 15 |
+
python train_force.py [params.json] --skip-training # use existing checkpoint
|
| 16 |
+
"""
|
| 17 |
+
import glob
|
| 18 |
+
import json
|
| 19 |
+
import os
|
| 20 |
+
import re
|
| 21 |
+
import subprocess
|
| 22 |
+
import sys
|
| 23 |
+
|
| 24 |
+
import numpy as np
|
| 25 |
+
import matplotlib
|
| 26 |
+
matplotlib.use('Agg')
|
| 27 |
+
import matplotlib.pyplot as plt
|
| 28 |
+
|
| 29 |
+
SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__))
|
| 30 |
+
DATA_DIR = os.path.abspath(os.path.join(SCRIPT_DIR, '..', '..', '1_data_prepare', 'data'))
|
| 31 |
+
PARAMS_DEFAULT = os.path.abspath(os.path.join(SCRIPT_DIR, '..', '..', '1_data_prepare', 'params.json'))
|
| 32 |
+
|
| 33 |
+
DATASET_XYZ = os.path.join(SCRIPT_DIR, 'dataset.xyz')
|
| 34 |
+
DFPT_DIR = os.path.join(SCRIPT_DIR, 'dfpt')
|
| 35 |
+
OUTPUTS_DIR = os.path.join(SCRIPT_DIR, 'outputs')
|
| 36 |
+
PT2_PATH = os.path.join(SCRIPT_DIR, 'diamond_ase.nequip.pth')
|
| 37 |
+
PT2_REF_PATH = os.path.join(SCRIPT_DIR, 'diamond_ase_ref.nequip.pt2')
|
| 38 |
+
TRAIN_YAML = os.path.join(SCRIPT_DIR, 'train.yaml')
|
| 39 |
+
|
| 40 |
+
# Reference QE phonon frequencies (phonopy+QE finite difference, not DFPT)
|
| 41 |
+
REF_QE_QPOINTS_YAML = (
|
| 42 |
+
'/home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/qpoints.yaml'
|
| 43 |
+
)
|
| 44 |
+
|
| 45 |
+
RY2EV = 13.605693122994 # Rydberg → eV
|
| 46 |
+
RY_BOHR2EVANG = 25.71104309541616 # Ry/bohr → eV/Å
|
| 47 |
+
|
| 48 |
+
|
| 49 |
+
def load_params(path=None):
|
| 50 |
+
with open(path or PARAMS_DEFAULT) as f:
|
| 51 |
+
return json.load(f)
|
| 52 |
+
|
| 53 |
+
|
| 54 |
+
# ---------------------------------------------------------------------------
|
| 55 |
+
# Step 1: Build forces dataset
|
| 56 |
+
# ---------------------------------------------------------------------------
|
| 57 |
+
|
| 58 |
+
def has_forces_in_pwout(pw_out_path):
|
| 59 |
+
"""Return True if pw.out already contains force output."""
|
| 60 |
+
try:
|
| 61 |
+
with open(pw_out_path) as f:
|
| 62 |
+
for line in f:
|
| 63 |
+
if 'Forces acting on atoms' in line:
|
| 64 |
+
return True
|
| 65 |
+
except FileNotFoundError:
|
| 66 |
+
pass
|
| 67 |
+
return False
|
| 68 |
+
|
| 69 |
+
|
| 70 |
+
def add_tprnfor_to_pwin(pw_in_path):
|
| 71 |
+
"""Patch pw.in to add tprnfor = .true. in &CONTROL (idempotent)."""
|
| 72 |
+
with open(pw_in_path) as f:
|
| 73 |
+
content = f.read()
|
| 74 |
+
if 'tprnfor' in content:
|
| 75 |
+
return
|
| 76 |
+
content = content.replace('&CONTROL', '&CONTROL\n tprnfor = .true.')
|
| 77 |
+
with open(pw_in_path, 'w') as f:
|
| 78 |
+
f.write(content)
|
| 79 |
+
|
| 80 |
+
|
| 81 |
+
def read_qe_forces(pw_out_path):
|
| 82 |
+
"""Parse energy (eV) and forces (eV/Å) from a QE pw.out with tprnfor."""
|
| 83 |
+
with open(pw_out_path) as f:
|
| 84 |
+
text = f.read()
|
| 85 |
+
|
| 86 |
+
energy_match = re.search(r'!\s+total energy\s+=\s+([-\d.]+)\s+Ry', text)
|
| 87 |
+
if not energy_match:
|
| 88 |
+
raise ValueError(f'No converged energy in {pw_out_path}')
|
| 89 |
+
energy_ev = float(energy_match.group(1)) * RY2EV
|
| 90 |
+
|
| 91 |
+
# Locate "Forces acting on atoms" header and read only the TOTAL forces block.
|
| 92 |
+
# QE also prints decompositions (non-local, ionic, ...) with the same
|
| 93 |
+
# "atom N type T force = fx fy fz" format, so we stop at the first blank line
|
| 94 |
+
# or "The ... to forces" line after the initial block.
|
| 95 |
+
m = re.search(r'Forces acting on atoms.*?\n', text)
|
| 96 |
+
if not m:
|
| 97 |
+
raise ValueError(f'No forces in {pw_out_path}')
|
| 98 |
+
block_start = m.end()
|
| 99 |
+
|
| 100 |
+
forces = []
|
| 101 |
+
for line in text[block_start:].split('\n'):
|
| 102 |
+
if not line.strip():
|
| 103 |
+
if forces:
|
| 104 |
+
break # blank line ends the total-force block
|
| 105 |
+
continue
|
| 106 |
+
if line.strip().startswith('The '):
|
| 107 |
+
break # start of decomposition sub-section
|
| 108 |
+
parts = line.split()
|
| 109 |
+
if len(parts) >= 9 and 'atom' in parts:
|
| 110 |
+
forces.append([float(parts[-3]), float(parts[-2]), float(parts[-1])])
|
| 111 |
+
if not forces:
|
| 112 |
+
raise ValueError(f'Could not parse force lines in {pw_out_path}')
|
| 113 |
+
return energy_ev, np.array(forces) * RY_BOHR2EVANG
|
| 114 |
+
|
| 115 |
+
|
| 116 |
+
def build_forces_dataset(params):
|
| 117 |
+
"""Build dataset.xyz from all disp-XX QE outputs; re-run SCF if forces missing."""
|
| 118 |
+
if os.path.exists(DATASET_XYZ):
|
| 119 |
+
print(f' Dataset exists: {DATASET_XYZ}')
|
| 120 |
+
return
|
| 121 |
+
|
| 122 |
+
from ase.io import read as ase_read, write as ase_write
|
| 123 |
+
from ase.calculators.singlepoint import SinglePointCalculator
|
| 124 |
+
|
| 125 |
+
qe_setup = params['paths']['qe_setup']
|
| 126 |
+
np_qe = params['execution']['mpi_np']
|
| 127 |
+
disp_dirs = sorted(glob.glob(os.path.join(DATA_DIR, 'disp-*')))
|
| 128 |
+
print(f' Processing {len(disp_dirs)} displaced configs...')
|
| 129 |
+
|
| 130 |
+
atoms_list = []
|
| 131 |
+
for disp_dir in disp_dirs:
|
| 132 |
+
label = os.path.basename(disp_dir)
|
| 133 |
+
scf_dir = os.path.join(disp_dir, 'scf')
|
| 134 |
+
pw_in = os.path.join(scf_dir, 'pw.in')
|
| 135 |
+
pw_out = os.path.join(scf_dir, 'pw.out')
|
| 136 |
+
|
| 137 |
+
if not has_forces_in_pwout(pw_out):
|
| 138 |
+
print(f' [{label}] Re-running SCF with tprnfor=.true. ...')
|
| 139 |
+
add_tprnfor_to_pwin(pw_in)
|
| 140 |
+
bash_cmd = (f"source {qe_setup} 2>/dev/null; "
|
| 141 |
+
f"mpirun -np {np_qe} pw.x < pw.in > pw.out 2>&1")
|
| 142 |
+
subprocess.run(['bash', '-c', bash_cmd], cwd=scf_dir, check=True)
|
| 143 |
+
else:
|
| 144 |
+
print(f' [{label}] Forces already in pw.out')
|
| 145 |
+
|
| 146 |
+
energy_ev, forces_evang = read_qe_forces(pw_out)
|
| 147 |
+
atoms = ase_read(pw_out, format='espresso-out')
|
| 148 |
+
atoms.calc = SinglePointCalculator(
|
| 149 |
+
atoms, energy=energy_ev, forces=forces_evang)
|
| 150 |
+
atoms_list.append(atoms)
|
| 151 |
+
fmax = np.abs(forces_evang).max()
|
| 152 |
+
print(f' [{label}] E={energy_ev:.4f} eV |F|max={fmax:.4f} eV/Å')
|
| 153 |
+
|
| 154 |
+
ase_write(DATASET_XYZ, atoms_list, format='extxyz')
|
| 155 |
+
print(f' Wrote {len(atoms_list)} structures → {DATASET_XYZ}')
|
| 156 |
+
|
| 157 |
+
|
| 158 |
+
# ---------------------------------------------------------------------------
|
| 159 |
+
# Step 2: DFPT at Gamma
|
| 160 |
+
# ---------------------------------------------------------------------------
|
| 161 |
+
|
| 162 |
+
def run_dfpt(params):
|
| 163 |
+
"""Run ph.x on pristine UC at q=Gamma; skip if ph.out already exists."""
|
| 164 |
+
ph_out = os.path.join(DFPT_DIR, 'ph.out')
|
| 165 |
+
if os.path.exists(ph_out):
|
| 166 |
+
print(f' DFPT output exists: {ph_out}')
|
| 167 |
+
return
|
| 168 |
+
|
| 169 |
+
uc_scf_dir = os.path.join(DATA_DIR, 'bands', 'uc', 'scf')
|
| 170 |
+
os.makedirs(DFPT_DIR, exist_ok=True)
|
| 171 |
+
|
| 172 |
+
ph_in_text = (
|
| 173 |
+
"Phonons at Gamma\n"
|
| 174 |
+
"&inputph\n"
|
| 175 |
+
" prefix = 'diamond'\n"
|
| 176 |
+
f" outdir = '{uc_scf_dir}/'\n"
|
| 177 |
+
f" fildyn = '{DFPT_DIR}/dynmat.dat'\n"
|
| 178 |
+
" ldisp = .false.\n"
|
| 179 |
+
"/\n"
|
| 180 |
+
"0.0 0.0 0.0\n"
|
| 181 |
+
)
|
| 182 |
+
with open(os.path.join(DFPT_DIR, 'ph.in'), 'w') as f:
|
| 183 |
+
f.write(ph_in_text)
|
| 184 |
+
|
| 185 |
+
qe_setup = params['paths']['qe_setup']
|
| 186 |
+
np_qe = params['execution']['mpi_np']
|
| 187 |
+
bash_cmd = (f"source {qe_setup} 2>/dev/null; "
|
| 188 |
+
f"mpirun -np {np_qe} ph.x < ph.in > ph.out 2>&1")
|
| 189 |
+
print(' Running ph.x at q=Gamma ...')
|
| 190 |
+
subprocess.run(['bash', '-c', bash_cmd], cwd=DFPT_DIR, check=True)
|
| 191 |
+
print(f' DFPT done: {ph_out}')
|
| 192 |
+
|
| 193 |
+
|
| 194 |
+
def parse_dfpt_gamma_freqs():
|
| 195 |
+
"""Parse Gamma phonon frequencies from ph.out → (thz_array, cm1_array)."""
|
| 196 |
+
ph_out = os.path.join(DFPT_DIR, 'ph.out')
|
| 197 |
+
freqs_thz, freqs_cm1 = [], []
|
| 198 |
+
with open(ph_out) as f:
|
| 199 |
+
for line in f:
|
| 200 |
+
m = re.search(
|
| 201 |
+
r'freq\s*\(\s*\d+\)\s*=\s*([\d.]+)\s*\[THz\]\s*=\s*([\d.]+)\s*\[cm-1\]',
|
| 202 |
+
line)
|
| 203 |
+
if m:
|
| 204 |
+
freqs_thz.append(float(m.group(1)))
|
| 205 |
+
freqs_cm1.append(float(m.group(2)))
|
| 206 |
+
return np.array(freqs_thz), np.array(freqs_cm1)
|
| 207 |
+
|
| 208 |
+
|
| 209 |
+
def parse_phonopy_qpoints_yaml(yaml_path=None):
|
| 210 |
+
"""Read Gamma phonon frequencies from a phonopy qpoints.yaml → (thz, cm1)."""
|
| 211 |
+
import yaml as _yaml
|
| 212 |
+
path = yaml_path or REF_QE_QPOINTS_YAML
|
| 213 |
+
with open(path) as f:
|
| 214 |
+
data = _yaml.safe_load(f)
|
| 215 |
+
cm1 = np.array([b['frequency'] for b in data['phonon'][0]['band']])
|
| 216 |
+
thz = cm1 / 33.35641
|
| 217 |
+
return thz, cm1
|
| 218 |
+
|
| 219 |
+
|
| 220 |
+
# ---------------------------------------------------------------------------
|
| 221 |
+
# Step 3: NequIP training
|
| 222 |
+
# ---------------------------------------------------------------------------
|
| 223 |
+
|
| 224 |
+
def find_best_checkpoint():
|
| 225 |
+
"""Return (ckpt_path, run_dir) for latest best.ckpt, or (None, None)."""
|
| 226 |
+
for run_dir in sorted(glob.glob(os.path.join(OUTPUTS_DIR, '*', '*')),
|
| 227 |
+
reverse=True):
|
| 228 |
+
ckpt = os.path.join(run_dir, 'best.ckpt')
|
| 229 |
+
if os.path.exists(ckpt):
|
| 230 |
+
return ckpt, run_dir
|
| 231 |
+
return None, None
|
| 232 |
+
|
| 233 |
+
|
| 234 |
+
def run_nequip_training(params):
|
| 235 |
+
"""Run nequip-train train.yaml in the deeph conda env."""
|
| 236 |
+
t = params.get('forces', {})
|
| 237 |
+
conda_env = t.get('conda_env', 'deeph')
|
| 238 |
+
conda_base = params['paths']['conda_base']
|
| 239 |
+
activate = (f'source {conda_base}/etc/profile.d/conda.sh'
|
| 240 |
+
f' && conda activate {conda_env}')
|
| 241 |
+
print(f' Running nequip-train (conda: {conda_env}) ...')
|
| 242 |
+
# nequip-train uses Hydra: pass --config-path (dir) and --config-name (no .yaml)
|
| 243 |
+
subprocess.run(
|
| 244 |
+
['bash', '-c',
|
| 245 |
+
f'{activate} && nequip-train --config-path {SCRIPT_DIR} --config-name train'],
|
| 246 |
+
cwd=SCRIPT_DIR, check=True)
|
| 247 |
+
|
| 248 |
+
|
| 249 |
+
# ---------------------------------------------------------------------------
|
| 250 |
+
# Step 4: Compile model
|
| 251 |
+
# ---------------------------------------------------------------------------
|
| 252 |
+
|
| 253 |
+
def compile_model(params):
|
| 254 |
+
"""Compile best.ckpt → diamond_ase.nequip.pt2 via nequip-compile."""
|
| 255 |
+
if os.path.exists(PT2_PATH):
|
| 256 |
+
print(f' Compiled model exists: {PT2_PATH}')
|
| 257 |
+
return
|
| 258 |
+
|
| 259 |
+
ckpt, _ = find_best_checkpoint()
|
| 260 |
+
if ckpt is None:
|
| 261 |
+
print(' ERROR: No checkpoint found; training may not have completed.')
|
| 262 |
+
return
|
| 263 |
+
|
| 264 |
+
t = params.get('forces', {})
|
| 265 |
+
conda_env = t.get('conda_env', 'deeph')
|
| 266 |
+
conda_base = params['paths']['conda_base']
|
| 267 |
+
activate = (f'source {conda_base}/etc/profile.d/conda.sh'
|
| 268 |
+
f' && conda activate {conda_env}')
|
| 269 |
+
|
| 270 |
+
device = t.get('device', 'cuda')
|
| 271 |
+
cmd = (f'{activate} && nequip-compile --mode torchscript'
|
| 272 |
+
f' --device {device} --target ase {ckpt} {PT2_PATH}')
|
| 273 |
+
print(f' Compiling {os.path.basename(ckpt)} → diamond_ase.nequip.pt2 ...')
|
| 274 |
+
subprocess.run(['bash', '-c', cmd], cwd=SCRIPT_DIR, check=True)
|
| 275 |
+
print(f' Compiled: {PT2_PATH}')
|
| 276 |
+
|
| 277 |
+
|
| 278 |
+
# ---------------------------------------------------------------------------
|
| 279 |
+
# Step 5: Phonopy + NequIP at Gamma
|
| 280 |
+
# ---------------------------------------------------------------------------
|
| 281 |
+
|
| 282 |
+
def run_phonopy_ml(params, model_path=None, freqs_json=None):
|
| 283 |
+
"""Compute ML Gamma phonon frequencies using phonopy + NequIP calculator.
|
| 284 |
+
|
| 285 |
+
Runs in the deeph conda env via a subprocess launcher.
|
| 286 |
+
Returns freqs_thz as a (nbands,) numpy array.
|
| 287 |
+
"""
|
| 288 |
+
model_path = model_path or PT2_PATH
|
| 289 |
+
freqs_json = freqs_json or os.path.join(SCRIPT_DIR, '_phonopy_freqs.json')
|
| 290 |
+
|
| 291 |
+
t = params.get('forces', {})
|
| 292 |
+
conda_env = t.get('conda_env', 'deeph')
|
| 293 |
+
conda_base = params['paths']['conda_base']
|
| 294 |
+
device = t.get('device', 'cuda')
|
| 295 |
+
|
| 296 |
+
# Use the original scf.in (ibrav=0, CELL_PARAMETERS angstrom) — the bands
|
| 297 |
+
# pw.in uses 'alat' units which newer ASE versions cannot parse.
|
| 298 |
+
uc_pw_in = os.path.abspath(os.path.join(DATA_DIR, '..', 'scf.in'))
|
| 299 |
+
|
| 300 |
+
launcher = os.path.join(SCRIPT_DIR, '_phonopy_launcher.py')
|
| 301 |
+
with open(launcher, 'w') as f:
|
| 302 |
+
f.write(f"""import json, numpy as np
|
| 303 |
+
import phonopy
|
| 304 |
+
from phonopy.structure.atoms import PhonopyAtoms
|
| 305 |
+
from nequip.ase import NequIPCalculator
|
| 306 |
+
from ase import Atoms
|
| 307 |
+
from ase.io import read as ase_read
|
| 308 |
+
|
| 309 |
+
uc = ase_read('{uc_pw_in}', format='espresso-in')
|
| 310 |
+
calc = NequIPCalculator.from_compiled_model(
|
| 311 |
+
'{model_path}', device='{device}', chemical_species_to_atom_type_map=True)
|
| 312 |
+
|
| 313 |
+
sc_matrix = [[4, 0, 0], [0, 4, 0], [0, 0, 4]]
|
| 314 |
+
ph = phonopy.Phonopy(
|
| 315 |
+
unitcell=PhonopyAtoms(
|
| 316 |
+
symbols=uc.get_chemical_symbols(),
|
| 317 |
+
cell=uc.get_cell(),
|
| 318 |
+
scaled_positions=uc.get_scaled_positions(),
|
| 319 |
+
),
|
| 320 |
+
supercell_matrix=sc_matrix,
|
| 321 |
+
primitive_matrix='auto',
|
| 322 |
+
)
|
| 323 |
+
ph.generate_displacements(distance=0.01)
|
| 324 |
+
supercells = ph.supercells_with_displacements
|
| 325 |
+
print(f' Phonopy: {{len(supercells)}} displacements ({{len(supercells[0])}} atoms each)')
|
| 326 |
+
|
| 327 |
+
forces_list = []
|
| 328 |
+
for i, sc in enumerate(supercells):
|
| 329 |
+
a = Atoms(symbols=sc.get_chemical_symbols(),
|
| 330 |
+
positions=sc.get_positions(),
|
| 331 |
+
cell=sc.get_cell(), pbc=True)
|
| 332 |
+
a.calc = calc
|
| 333 |
+
f = a.get_forces()
|
| 334 |
+
forces_list.append(f)
|
| 335 |
+
if (i + 1) % 5 == 0 or i == 0:
|
| 336 |
+
print(f' [{{i+1}}/{{len(supercells)}}] |F|max={{np.abs(f).max():.4f}} eV/A')
|
| 337 |
+
|
| 338 |
+
ph.forces = forces_list
|
| 339 |
+
ph.produce_force_constants()
|
| 340 |
+
ph.run_qpoints([[0, 0, 0]], with_eigenvectors=False)
|
| 341 |
+
freqs_thz = ph.get_qpoints_dict()['frequencies'][0].tolist()
|
| 342 |
+
|
| 343 |
+
with open('{freqs_json}', 'w') as fp:
|
| 344 |
+
json.dump({{'freqs_thz': freqs_thz}}, fp)
|
| 345 |
+
print(f' Gamma freqs written to {freqs_json}')
|
| 346 |
+
""")
|
| 347 |
+
|
| 348 |
+
activate = (f'source {conda_base}/etc/profile.d/conda.sh'
|
| 349 |
+
f' && conda activate {conda_env}')
|
| 350 |
+
print(f' Running phonopy + NequIP in {conda_env} env ...')
|
| 351 |
+
subprocess.run(['bash', '-c', f'{activate} && python {launcher}'],
|
| 352 |
+
cwd=SCRIPT_DIR, check=True)
|
| 353 |
+
|
| 354 |
+
with open(freqs_json) as fp:
|
| 355 |
+
data = json.load(fp)
|
| 356 |
+
return np.array(data['freqs_thz'])
|
| 357 |
+
|
| 358 |
+
|
| 359 |
+
# ---------------------------------------------------------------------------
|
| 360 |
+
# Step 6: Compare and plot
|
| 361 |
+
# ---------------------------------------------------------------------------
|
| 362 |
+
|
| 363 |
+
def print_phonon_table(dfpt_thz, dfpt_cm1, ml_thz):
|
| 364 |
+
"""Print mode-by-mode comparison table."""
|
| 365 |
+
cm1_per_thz = 33.35641
|
| 366 |
+
ml_cm1 = ml_thz * cm1_per_thz
|
| 367 |
+
n = max(len(dfpt_thz), len(ml_thz))
|
| 368 |
+
print(f"{'Mode':>5} {'DFPT (THz)':>11} {'DFPT (cm-1)':>12} "
|
| 369 |
+
f"{'ML (THz)':>10} {'ML (cm-1)':>11} {'Err (cm-1)':>12}")
|
| 370 |
+
print('-' * 65)
|
| 371 |
+
for i in range(n):
|
| 372 |
+
d_thz = dfpt_thz[i] if i < len(dfpt_thz) else 0.0
|
| 373 |
+
d_cm1 = dfpt_cm1[i] if i < len(dfpt_cm1) else 0.0
|
| 374 |
+
m_thz = ml_thz[i] if i < len(ml_thz) else 0.0
|
| 375 |
+
m_cm1 = ml_cm1[i] if i < len(ml_cm1) else 0.0
|
| 376 |
+
print(f'{i+1:>5} {d_thz:>11.4f} {d_cm1:>12.2f} '
|
| 377 |
+
f'{m_thz:>10.4f} {m_cm1:>11.2f} {m_cm1-d_cm1:>+12.2f}')
|
| 378 |
+
opt_d = dfpt_thz[dfpt_thz > 1.0]
|
| 379 |
+
opt_m = ml_thz[ml_thz > 1.0]
|
| 380 |
+
if len(opt_d) and len(opt_m):
|
| 381 |
+
err_pct = (np.mean(opt_m) - np.mean(opt_d)) / np.mean(opt_d) * 100
|
| 382 |
+
print(f'\nOptical: DFPT={np.mean(opt_d):.2f} THz, '
|
| 383 |
+
f'ML={np.mean(opt_m):.2f} THz, err={err_pct:+.1f}%')
|
| 384 |
+
|
| 385 |
+
|
| 386 |
+
def plot_phonon_comparison(dfpt_thz, ml_thz, outpath):
|
| 387 |
+
"""Bar chart of DFPT vs ML Gamma phonon frequencies."""
|
| 388 |
+
cm1_per_thz = 33.35641
|
| 389 |
+
dfpt_cm1 = dfpt_thz * cm1_per_thz
|
| 390 |
+
ml_cm1 = ml_thz * cm1_per_thz
|
| 391 |
+
n = max(len(dfpt_cm1), len(ml_cm1))
|
| 392 |
+
modes = np.arange(1, n + 1)
|
| 393 |
+
d = np.pad(dfpt_cm1, (0, n - len(dfpt_cm1)))
|
| 394 |
+
m = np.pad(ml_cm1, (0, n - len(ml_cm1)))
|
| 395 |
+
|
| 396 |
+
fig, ax = plt.subplots(figsize=(6, 4))
|
| 397 |
+
w = 0.35
|
| 398 |
+
ax.bar(modes - w/2, d, w, label='DFPT (ph.x)', color='steelblue')
|
| 399 |
+
ax.bar(modes + w/2, m, w, label='ML (NequIP)', color='tomato')
|
| 400 |
+
ax.set_xlabel('Mode')
|
| 401 |
+
ax.set_ylabel('Frequency (cm$^{-1}$)')
|
| 402 |
+
ax.set_xticks(modes)
|
| 403 |
+
ax.set_title('Diamond $\\Gamma$-point phonons: DFPT vs ML (NequIP)')
|
| 404 |
+
ax.legend()
|
| 405 |
+
fig.tight_layout()
|
| 406 |
+
fig.savefig(outpath, dpi=150)
|
| 407 |
+
plt.close(fig)
|
| 408 |
+
print(f' Saved: {outpath}')
|
| 409 |
+
|
| 410 |
+
|
| 411 |
+
# ---------------------------------------------------------------------------
|
| 412 |
+
# Main
|
| 413 |
+
# ---------------------------------------------------------------------------
|
| 414 |
+
|
| 415 |
+
def main():
|
| 416 |
+
skip_training = '--skip-training' in sys.argv
|
| 417 |
+
use_ref_model = '--ref-model' in sys.argv
|
| 418 |
+
params_path = next((a for a in sys.argv[1:] if not a.startswith('--')), None)
|
| 419 |
+
params = load_params(params_path)
|
| 420 |
+
|
| 421 |
+
# Diagnostic: run phonopy with reference model and compare to reference QE phonopy+QE data
|
| 422 |
+
if use_ref_model:
|
| 423 |
+
print('=== DIAGNOSTIC: reference NequIP model ===')
|
| 424 |
+
freqs_json = os.path.join(SCRIPT_DIR, '_phonopy_freqs_ref.json')
|
| 425 |
+
if os.path.exists(freqs_json):
|
| 426 |
+
print(f' Using cached: {freqs_json}')
|
| 427 |
+
with open(freqs_json) as fp:
|
| 428 |
+
ml_freqs_thz = np.array(json.load(fp)['freqs_thz'])
|
| 429 |
+
else:
|
| 430 |
+
print(' Running phonopy with reference model...')
|
| 431 |
+
ml_freqs_thz = run_phonopy_ml(params, model_path=PT2_REF_PATH,
|
| 432 |
+
freqs_json=freqs_json)
|
| 433 |
+
qe_thz, qe_cm1 = parse_phonopy_qpoints_yaml()
|
| 434 |
+
print('\nGamma phonons — reference model vs reference QE (phonopy+QE):')
|
| 435 |
+
print_phonon_table(qe_thz, qe_cm1, ml_freqs_thz)
|
| 436 |
+
outpath = os.path.join(SCRIPT_DIR, 'phonon_comparison_ref.png')
|
| 437 |
+
plot_phonon_comparison(qe_thz, ml_freqs_thz, outpath)
|
| 438 |
+
print('\ntrain_force.py --ref-model done.')
|
| 439 |
+
return
|
| 440 |
+
|
| 441 |
+
print('Step 1: Building forces dataset...')
|
| 442 |
+
build_forces_dataset(params)
|
| 443 |
+
|
| 444 |
+
print('\nStep 2: Running DFPT at q=Gamma...')
|
| 445 |
+
run_dfpt(params)
|
| 446 |
+
|
| 447 |
+
print('\nStep 3: NequIP training...')
|
| 448 |
+
ckpt, _ = find_best_checkpoint()
|
| 449 |
+
if skip_training and ckpt:
|
| 450 |
+
print(f' --skip-training: using existing checkpoint: {ckpt}')
|
| 451 |
+
elif ckpt and os.path.exists(PT2_PATH):
|
| 452 |
+
print(f' Using existing checkpoint: {ckpt}')
|
| 453 |
+
else:
|
| 454 |
+
run_nequip_training(params)
|
| 455 |
+
ckpt, _ = find_best_checkpoint()
|
| 456 |
+
if ckpt is None:
|
| 457 |
+
print('ERROR: Training did not produce a checkpoint.')
|
| 458 |
+
sys.exit(1)
|
| 459 |
+
|
| 460 |
+
print('\nStep 4: Compiling model...')
|
| 461 |
+
compile_model(params)
|
| 462 |
+
|
| 463 |
+
print('\nStep 5: Running phonopy + NequIP at Gamma...')
|
| 464 |
+
ml_freqs_thz = run_phonopy_ml(params)
|
| 465 |
+
|
| 466 |
+
print('\nStep 6: Comparing phonons...')
|
| 467 |
+
dfpt_thz, dfpt_cm1 = parse_dfpt_gamma_freqs()
|
| 468 |
+
print_phonon_table(dfpt_thz, dfpt_cm1, ml_freqs_thz)
|
| 469 |
+
|
| 470 |
+
outpath = os.path.join(SCRIPT_DIR, 'phonon_comparison.png')
|
| 471 |
+
plot_phonon_comparison(dfpt_thz, ml_freqs_thz, outpath)
|
| 472 |
+
|
| 473 |
+
print('\ntrain_force.py done.')
|
| 474 |
+
|
| 475 |
+
|
| 476 |
+
if __name__ == '__main__':
|
| 477 |
+
main()
|
3_epc/diamond.jl
ADDED
|
@@ -0,0 +1,166 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
| 1 |
+
#!/usr/bin/env julia
|
| 2 |
+
#=
|
| 3 |
+
DFT electron-phonon coupling calculation for diamond using ElectronPhonon.jl.
|
| 4 |
+
|
| 5 |
+
Workflow (set one flag to true at a time):
|
| 6 |
+
create = true → create EPC displacement structures in displacements/
|
| 7 |
+
run = true → run QE SCF + pw2bgw for all structures
|
| 8 |
+
prepare = true → read QE output, create JLD2 eigenvalue/phonon files
|
| 9 |
+
calc_ep = true → compute DFT EPC matrix elements → displacements/out_dft/
|
| 10 |
+
|
| 11 |
+
Usage:
|
| 12 |
+
cd example/diamond/3_epc
|
| 13 |
+
julia diamond.jl
|
| 14 |
+
=#
|
| 15 |
+
using ElectronPhonon, PythonCall, ProgressMeter
|
| 16 |
+
|
| 17 |
+
# ============================================================
|
| 18 |
+
# Workflow flags — set ONE to true at a time
|
| 19 |
+
# ============================================================
|
| 20 |
+
create = false
|
| 21 |
+
from_scratch = false
|
| 22 |
+
run = false
|
| 23 |
+
prepare = false
|
| 24 |
+
calc_ep = true
|
| 25 |
+
|
| 26 |
+
# ============================================================
|
| 27 |
+
# Paths
|
| 28 |
+
# ============================================================
|
| 29 |
+
SCRIPT_DIR = @__DIR__
|
| 30 |
+
path_to_calc = SCRIPT_DIR * "/"
|
| 31 |
+
|
| 32 |
+
# Path to the QE binary directory (must contain pw.x and pw2bgw.x).
|
| 33 |
+
# Update this to match your local QE installation.
|
| 34 |
+
path_to_qe = "/home/apolyukhin/Development/q-e_tmp/"
|
| 35 |
+
|
| 36 |
+
mpi_ranks = 8 # from params.json execution.mpi_np
|
| 37 |
+
|
| 38 |
+
# ============================================================
|
| 39 |
+
# Diamond FCC primitive cell (a = 3.567 Å, matches scf.in)
|
| 40 |
+
# ============================================================
|
| 41 |
+
a = 3.567
|
| 42 |
+
sc_size = [1, 1, 1]
|
| 43 |
+
k_mesh = [6, 6, 6]
|
| 44 |
+
natoms = 2
|
| 45 |
+
Ndisplace = 6 * natoms # 12: 2 atoms × 3 directions × 2 signs
|
| 46 |
+
|
| 47 |
+
pseudo_dir = SCRIPT_DIR * "/../pseudos/"
|
| 48 |
+
|
| 49 |
+
unitcell = Dict(
|
| 50 |
+
:symbols => pylist(["C", "C"]),
|
| 51 |
+
:cell => pylist([
|
| 52 |
+
[0.0, a/2, a/2],
|
| 53 |
+
[a/2, 0.0, a/2],
|
| 54 |
+
[a/2, a/2, 0.0]
|
| 55 |
+
]),
|
| 56 |
+
:scaled_positions => pylist([
|
| 57 |
+
(0.0, 0.0, 0.0),
|
| 58 |
+
(0.25, 0.25, 0.25)
|
| 59 |
+
]),
|
| 60 |
+
:masses => pylist([12.011, 12.011]),
|
| 61 |
+
)
|
| 62 |
+
|
| 63 |
+
scf_parameters = Dict(
|
| 64 |
+
:format => "espresso-in",
|
| 65 |
+
:kpts => pytuple((k_mesh[1], k_mesh[2], k_mesh[3])),
|
| 66 |
+
:calculation => "scf",
|
| 67 |
+
:prefix => "scf",
|
| 68 |
+
:outdir => "./tmp/",
|
| 69 |
+
:pseudo_dir => pseudo_dir,
|
| 70 |
+
:ecutwfc => 60,
|
| 71 |
+
:conv_thr => 1.0e-13,
|
| 72 |
+
:pseudopotentials => Dict("C" => "C.upf"),
|
| 73 |
+
:diagonalization => "david",
|
| 74 |
+
:mixing_mode => "plain",
|
| 75 |
+
:mixing_beta => 0.7,
|
| 76 |
+
:crystal_coordinates => true,
|
| 77 |
+
:verbosity => "high",
|
| 78 |
+
:tstress => false,
|
| 79 |
+
:ibrav => 0,
|
| 80 |
+
:tprnfor => true,
|
| 81 |
+
:nbnd => 8,
|
| 82 |
+
:electron_maxstep => 1000,
|
| 83 |
+
:nosym => true,
|
| 84 |
+
:noinv => true,
|
| 85 |
+
)
|
| 86 |
+
|
| 87 |
+
abs_disp = 1e-3 # Angstrom
|
| 88 |
+
|
| 89 |
+
model = create_model(
|
| 90 |
+
path_to_calc = path_to_calc,
|
| 91 |
+
abs_disp = abs_disp,
|
| 92 |
+
path_to_qe = path_to_qe,
|
| 93 |
+
mpi_ranks = mpi_ranks,
|
| 94 |
+
sc_size = sc_size,
|
| 95 |
+
k_mesh = k_mesh,
|
| 96 |
+
Ndispalce = Ndisplace,
|
| 97 |
+
unitcell = unitcell,
|
| 98 |
+
scf_parameters = scf_parameters,
|
| 99 |
+
use_symm = false,
|
| 100 |
+
)
|
| 101 |
+
|
| 102 |
+
# ============================================================
|
| 103 |
+
# Step 1: Create displacement structures
|
| 104 |
+
# ============================================================
|
| 105 |
+
if create
|
| 106 |
+
println("Creating displacement structures in displacements/...")
|
| 107 |
+
create_disp_calc!(model; from_scratch = from_scratch)
|
| 108 |
+
println("Done. Created displacements/scf_0/ and displacements/group_1..$(Ndisplace)/")
|
| 109 |
+
end
|
| 110 |
+
|
| 111 |
+
# ============================================================
|
| 112 |
+
# Step 2: Run QE SCF + pw2bgw
|
| 113 |
+
# ============================================================
|
| 114 |
+
if run
|
| 115 |
+
println("Running QE SCF + pw2bgw for all $(Ndisplace + 1) structures...")
|
| 116 |
+
run_calculations(model)
|
| 117 |
+
println("Done. QE calculations complete.")
|
| 118 |
+
println("Next: run HPRO reconstruction via ml_epc.py (step 'hpro'), then set prepare=true")
|
| 119 |
+
end
|
| 120 |
+
|
| 121 |
+
# ============================================================
|
| 122 |
+
# Step 3: Prepare model
|
| 123 |
+
# ============================================================
|
| 124 |
+
if prepare
|
| 125 |
+
println("Preparing model (reading QE output, creating JLD2 files)...")
|
| 126 |
+
prepare_model(model)
|
| 127 |
+
electrons = create_electrons(model)
|
| 128 |
+
phonons = create_phonons(model)
|
| 129 |
+
println("Done. Eigenvalue and phonon JLD2 files created.")
|
| 130 |
+
end
|
| 131 |
+
|
| 132 |
+
# ============================================================
|
| 133 |
+
# Step 4: Compute DFT EPC matrix elements
|
| 134 |
+
# ============================================================
|
| 135 |
+
if calc_ep
|
| 136 |
+
electrons = load_electrons(model)
|
| 137 |
+
phonons = load_phonons(model)
|
| 138 |
+
|
| 139 |
+
disp_dir = path_to_calc * "displacements/"
|
| 140 |
+
out_dir = disp_dir * "out/"
|
| 141 |
+
out_dft = disp_dir * "out_dft/"
|
| 142 |
+
|
| 143 |
+
ik_list = collect(1:prod(k_mesh))
|
| 144 |
+
iq_list = [1]
|
| 145 |
+
|
| 146 |
+
progress = Progress(length(ik_list) * length(iq_list), dt=5.0)
|
| 147 |
+
println("Calculating DFT EPC for $(length(ik_list)) k-points...")
|
| 148 |
+
|
| 149 |
+
for ik in ik_list
|
| 150 |
+
for iq in iq_list
|
| 151 |
+
electron_phonon(model, ik, iq, electrons, phonons; phonons_dfpt=false)
|
| 152 |
+
next!(progress)
|
| 153 |
+
end
|
| 154 |
+
end
|
| 155 |
+
|
| 156 |
+
# Rename out/ → out_dft/ to preserve DFT reference
|
| 157 |
+
if isdir(out_dft)
|
| 158 |
+
rm(out_dft; recursive=true)
|
| 159 |
+
end
|
| 160 |
+
if isdir(out_dir)
|
| 161 |
+
mv(out_dir, out_dft)
|
| 162 |
+
println("Done. DFT EPC saved to: displacements/out_dft/ ($(length(readdir(out_dft))) files)")
|
| 163 |
+
else
|
| 164 |
+
println("WARNING: out/ not found after EPC calculation.")
|
| 165 |
+
end
|
| 166 |
+
end
|
3_epc/diamond_ml.jl
ADDED
|
@@ -0,0 +1,432 @@
|
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|
| 1 |
+
#!/usr/bin/env julia
|
| 2 |
+
#=
|
| 3 |
+
EPC with ML/HPRO AO brackets for diamond + comparison plots.
|
| 4 |
+
|
| 5 |
+
Loads precomputed AO brackets from ml_epc.py and runs EPC using
|
| 6 |
+
ElectronPhonon.jl with ML/HPRO eigenvectors instead of DFT wavefunctions.
|
| 7 |
+
Compares results against DFT EPC from diamond.jl (out_dft/).
|
| 8 |
+
|
| 9 |
+
Prerequisites:
|
| 10 |
+
1. diamond.jl (create + run + prepare + calc_ep) → displacements/out_dft/
|
| 11 |
+
2. ml_epc.py (all steps) → displacements/scf_0/ao_brackets_{hpro,e3}.npz
|
| 12 |
+
|
| 13 |
+
Usage:
|
| 14 |
+
cd example/diamond/3_epc
|
| 15 |
+
julia diamond_ml.jl
|
| 16 |
+
=#
|
| 17 |
+
using ElectronPhonon, PythonCall, NPZ, Printf, Statistics
|
| 18 |
+
|
| 19 |
+
# ============================================================
|
| 20 |
+
# Paths (same model as diamond.jl)
|
| 21 |
+
# ============================================================
|
| 22 |
+
SCRIPT_DIR = @__DIR__
|
| 23 |
+
path_to_calc = SCRIPT_DIR * "/"
|
| 24 |
+
path_to_qe = "/home/apolyukhin/Development/q-e_tmp/"
|
| 25 |
+
mpi_ranks = 8
|
| 26 |
+
|
| 27 |
+
a = 3.567
|
| 28 |
+
sc_size = [1, 1, 1]
|
| 29 |
+
k_mesh = [6, 6, 6]
|
| 30 |
+
natoms = 2
|
| 31 |
+
Ndisplace = 6 * natoms
|
| 32 |
+
|
| 33 |
+
pseudo_dir = SCRIPT_DIR * "/../pseudos/"
|
| 34 |
+
|
| 35 |
+
unitcell = Dict(
|
| 36 |
+
:symbols => pylist(["C", "C"]),
|
| 37 |
+
:cell => pylist([
|
| 38 |
+
[0.0, a/2, a/2],
|
| 39 |
+
[a/2, 0.0, a/2],
|
| 40 |
+
[a/2, a/2, 0.0]
|
| 41 |
+
]),
|
| 42 |
+
:scaled_positions => pylist([
|
| 43 |
+
(0.0, 0.0, 0.0),
|
| 44 |
+
(0.25, 0.25, 0.25)
|
| 45 |
+
]),
|
| 46 |
+
:masses => pylist([12.011, 12.011]),
|
| 47 |
+
)
|
| 48 |
+
|
| 49 |
+
scf_parameters = Dict(
|
| 50 |
+
:format => "espresso-in",
|
| 51 |
+
:kpts => pytuple((k_mesh[1], k_mesh[2], k_mesh[3])),
|
| 52 |
+
:calculation => "scf",
|
| 53 |
+
:prefix => "scf",
|
| 54 |
+
:outdir => "./tmp/",
|
| 55 |
+
:pseudo_dir => pseudo_dir,
|
| 56 |
+
:ecutwfc => 60,
|
| 57 |
+
:conv_thr => 1.0e-13,
|
| 58 |
+
:pseudopotentials => Dict("C" => "C.upf"),
|
| 59 |
+
:diagonalization => "david",
|
| 60 |
+
:mixing_mode => "plain",
|
| 61 |
+
:mixing_beta => 0.7,
|
| 62 |
+
:crystal_coordinates => true,
|
| 63 |
+
:verbosity => "high",
|
| 64 |
+
:tstress => false,
|
| 65 |
+
:ibrav => 0,
|
| 66 |
+
:tprnfor => true,
|
| 67 |
+
:nbnd => 8,
|
| 68 |
+
:electron_maxstep => 1000,
|
| 69 |
+
:nosym => true,
|
| 70 |
+
:noinv => true,
|
| 71 |
+
)
|
| 72 |
+
|
| 73 |
+
model = create_model(
|
| 74 |
+
path_to_calc = path_to_calc,
|
| 75 |
+
abs_disp = 1e-3,
|
| 76 |
+
path_to_qe = path_to_qe,
|
| 77 |
+
mpi_ranks = mpi_ranks,
|
| 78 |
+
sc_size = sc_size,
|
| 79 |
+
k_mesh = k_mesh,
|
| 80 |
+
Ndispalce = Ndisplace,
|
| 81 |
+
unitcell = unitcell,
|
| 82 |
+
scf_parameters = scf_parameters,
|
| 83 |
+
use_symm = false,
|
| 84 |
+
)
|
| 85 |
+
|
| 86 |
+
# Load DFT electrons/phonons (for k_list and phonons reference)
|
| 87 |
+
println("Loading DFT electrons and phonons...")
|
| 88 |
+
electrons_dft = load_electrons(model)
|
| 89 |
+
phonons = load_phonons(model)
|
| 90 |
+
|
| 91 |
+
disp_dir = path_to_calc * "displacements/"
|
| 92 |
+
scf0_dir = disp_dir * "scf_0/"
|
| 93 |
+
|
| 94 |
+
# ============================================================
|
| 95 |
+
# Helper: load AO brackets from npz
|
| 96 |
+
# ============================================================
|
| 97 |
+
|
| 98 |
+
function load_ao_brackets(npz_file)
|
| 99 |
+
data = npzread(npz_file)
|
| 100 |
+
U_raw = data["U_list"] # (n_dirs, nk, nk, nbands, nbands) complex128
|
| 101 |
+
V_raw = data["V_list"]
|
| 102 |
+
ek_raw = data["ek_list"] # (nk, nbands)
|
| 103 |
+
ep_raw = data["ep_list"] # (n_dirs, nk, nbands)
|
| 104 |
+
epm_raw = data["epm_list"]
|
| 105 |
+
|
| 106 |
+
ndisp = size(U_raw, 1)
|
| 107 |
+
nk = size(U_raw, 2)
|
| 108 |
+
|
| 109 |
+
U_list = [U_raw[d, :, :, :, :] for d in 1:ndisp]
|
| 110 |
+
V_list = [V_raw[d, :, :, :, :] for d in 1:ndisp]
|
| 111 |
+
ek_list = [ek_raw[ik, :] for ik in 1:nk]
|
| 112 |
+
ep_list = [[ep_raw[d, ik, :] for ik in 1:nk] for d in 1:ndisp]
|
| 113 |
+
epm_list = [[epm_raw[d, ik, :] for ik in 1:nk] for d in 1:ndisp]
|
| 114 |
+
|
| 115 |
+
return U_list, V_list, ek_list, ep_list, epm_list
|
| 116 |
+
end
|
| 117 |
+
|
| 118 |
+
# ============================================================
|
| 119 |
+
# Helper: run EPC for one source and save to out_{source}_ao/
|
| 120 |
+
# ============================================================
|
| 121 |
+
|
| 122 |
+
function run_epc_ao(source::String)
|
| 123 |
+
npz_file = scf0_dir * "ao_brackets_$(source).npz"
|
| 124 |
+
if !isfile(npz_file)
|
| 125 |
+
println("WARNING: $(npz_file) not found — run ml_epc.py first")
|
| 126 |
+
return false
|
| 127 |
+
end
|
| 128 |
+
|
| 129 |
+
println("\n" * "="^60)
|
| 130 |
+
println("Running EPC with AO brackets from $(uppercase(source))")
|
| 131 |
+
println("="^60)
|
| 132 |
+
|
| 133 |
+
U_list, V_list, ek_list, ep_list, epm_list = load_ao_brackets(npz_file)
|
| 134 |
+
|
| 135 |
+
println(" Displacements: $(length(U_list)), k-points: $(length(ek_list))")
|
| 136 |
+
println(" Gamma eigenvalues (eV): ", round.(ek_list[1], digits=4))
|
| 137 |
+
|
| 138 |
+
nk_total = prod(k_mesh)
|
| 139 |
+
out_dir = disp_dir * "out/"
|
| 140 |
+
out_ao_dir = disp_dir * "out_$(source)_ao/"
|
| 141 |
+
out_backup = disp_dir * "out_backup/"
|
| 142 |
+
|
| 143 |
+
# Skip if output already complete
|
| 144 |
+
if isdir(out_ao_dir) && length(readdir(out_ao_dir)) >= nk_total
|
| 145 |
+
println(" Cached output found ($(length(readdir(out_ao_dir))) files) — skipping EPC run")
|
| 146 |
+
return true
|
| 147 |
+
end
|
| 148 |
+
|
| 149 |
+
electrons_ao = Electrons(
|
| 150 |
+
U_list, V_list,
|
| 151 |
+
ek_list, ep_list, epm_list,
|
| 152 |
+
electrons_dft.k_list,
|
| 153 |
+
)
|
| 154 |
+
|
| 155 |
+
if isdir(out_dir)
|
| 156 |
+
mv(out_dir, out_backup; force=true)
|
| 157 |
+
end
|
| 158 |
+
mkpath(out_dir)
|
| 159 |
+
|
| 160 |
+
println("Calculating EPC for $(nk_total) k-points...")
|
| 161 |
+
for ik in 1:nk_total
|
| 162 |
+
electron_phonon(model, ik, 1, electrons_ao, phonons; phonons_dfpt=false)
|
| 163 |
+
if ik % 50 == 0
|
| 164 |
+
println(" Done $(ik) / $(nk_total)")
|
| 165 |
+
end
|
| 166 |
+
end
|
| 167 |
+
|
| 168 |
+
if isdir(out_ao_dir)
|
| 169 |
+
rm(out_ao_dir; recursive=true)
|
| 170 |
+
end
|
| 171 |
+
mv(out_dir, out_ao_dir)
|
| 172 |
+
if isdir(out_backup)
|
| 173 |
+
mv(out_backup, out_dir)
|
| 174 |
+
end
|
| 175 |
+
|
| 176 |
+
println("Done! Files saved to: out_$(source)_ao/ ($(length(readdir(out_ao_dir))) files)")
|
| 177 |
+
return true
|
| 178 |
+
end
|
| 179 |
+
|
| 180 |
+
# Run EPC for both sources
|
| 181 |
+
run_epc_ao("hpro")
|
| 182 |
+
run_epc_ao("e3")
|
| 183 |
+
|
| 184 |
+
# ============================================================
|
| 185 |
+
# EPC comparison: parse comparison files
|
| 186 |
+
# ============================================================
|
| 187 |
+
|
| 188 |
+
function parse_epc_dir(dir::String, nk::Int=216)
|
| 189 |
+
g = Dict{Tuple{Int,Int,Int}, Float64}()
|
| 190 |
+
for ik in 1:nk
|
| 191 |
+
fn = joinpath(dir, "comparison_$(ik)_1.txt")
|
| 192 |
+
isfile(fn) || continue
|
| 193 |
+
open(fn) do f
|
| 194 |
+
for line in eachline(f)
|
| 195 |
+
cols = split(strip(line))
|
| 196 |
+
length(cols) >= 8 || continue
|
| 197 |
+
i = parse(Int, cols[1])
|
| 198 |
+
j = parse(Int, cols[2])
|
| 199 |
+
nu = parse(Int, cols[3])
|
| 200 |
+
gv = parse(Float64, cols[8])
|
| 201 |
+
g[(i, j, nu)] = gv
|
| 202 |
+
end
|
| 203 |
+
end
|
| 204 |
+
end
|
| 205 |
+
return g
|
| 206 |
+
end
|
| 207 |
+
|
| 208 |
+
println("\n" * "="^60)
|
| 209 |
+
println("EPC comparison: DFT vs HPRO_AO vs E3_AO")
|
| 210 |
+
println("="^60)
|
| 211 |
+
|
| 212 |
+
out_dft_dir = disp_dir * "out_dft/"
|
| 213 |
+
out_hpro_dir = disp_dir * "out_hpro_ao/"
|
| 214 |
+
out_e3_dir = disp_dir * "out_e3_ao/"
|
| 215 |
+
|
| 216 |
+
nk = prod(k_mesh)
|
| 217 |
+
nbands = 8
|
| 218 |
+
nmodes = 6
|
| 219 |
+
n_occ = 4 # occupied bands
|
| 220 |
+
|
| 221 |
+
if !isdir(out_dft_dir)
|
| 222 |
+
println("WARNING: out_dft/ not found — run diamond.jl calc_ep first")
|
| 223 |
+
else
|
| 224 |
+
g_dft = parse_epc_dir(out_dft_dir, nk)
|
| 225 |
+
g_hpro = isdir(out_hpro_dir) ? parse_epc_dir(out_hpro_dir, nk) : Dict()
|
| 226 |
+
g_e3 = isdir(out_e3_dir) ? parse_epc_dir(out_e3_dir, nk) : Dict()
|
| 227 |
+
|
| 228 |
+
println(" DFT: $(length(g_dft)) elements")
|
| 229 |
+
println(" HPRO_AO: $(length(g_hpro)) elements")
|
| 230 |
+
println(" E3_AO: $(length(g_e3)) elements")
|
| 231 |
+
|
| 232 |
+
# Per-mode MAE statistics
|
| 233 |
+
@printf("\nPer-mode MAE (optical modes ν≥4, |g_DFT|>0.1 meV):\n")
|
| 234 |
+
for nu in 4:nmodes
|
| 235 |
+
errs_hpro = Float64[]
|
| 236 |
+
errs_e3 = Float64[]
|
| 237 |
+
for (key, gd) in g_dft
|
| 238 |
+
key[3] == nu || continue
|
| 239 |
+
abs(gd) > 1e-4 || continue
|
| 240 |
+
if haskey(g_hpro, key)
|
| 241 |
+
push!(errs_hpro, abs(g_hpro[key] - gd))
|
| 242 |
+
end
|
| 243 |
+
if haskey(g_e3, key)
|
| 244 |
+
push!(errs_e3, abs(g_e3[key] - gd))
|
| 245 |
+
end
|
| 246 |
+
end
|
| 247 |
+
n = length(errs_hpro)
|
| 248 |
+
hpro_mae = n > 0 ? mean(errs_hpro) * 1000 : NaN
|
| 249 |
+
e3_mae = length(errs_e3) > 0 ? mean(errs_e3) * 1000 : NaN
|
| 250 |
+
@printf(" Mode %d: HPRO MAE=%.2f meV E3 MAE=%.2f meV (N=%d)\n",
|
| 251 |
+
nu, hpro_mae, e3_mae, n)
|
| 252 |
+
end
|
| 253 |
+
|
| 254 |
+
# Diagonal vs off-diagonal breakdown (optical modes)
|
| 255 |
+
for (label, src_g) in [("HPRO", g_hpro), ("E3", g_e3)]
|
| 256 |
+
isempty(src_g) && continue
|
| 257 |
+
diag_errs = Float64[]
|
| 258 |
+
offdiag_errs = Float64[]
|
| 259 |
+
vc_errs = Float64[]
|
| 260 |
+
|
| 261 |
+
for (key, gd) in g_dft
|
| 262 |
+
key[3] >= 4 || continue
|
| 263 |
+
abs(gd) > 1e-4 || continue
|
| 264 |
+
haskey(src_g, key) || continue
|
| 265 |
+
i, j = key[1], key[2]
|
| 266 |
+
err = abs(src_g[key] - gd)
|
| 267 |
+
if i == j
|
| 268 |
+
push!(diag_errs, err)
|
| 269 |
+
elseif (i <= n_occ) != (j <= n_occ)
|
| 270 |
+
push!(vc_errs, err)
|
| 271 |
+
else
|
| 272 |
+
push!(offdiag_errs, err)
|
| 273 |
+
end
|
| 274 |
+
end
|
| 275 |
+
|
| 276 |
+
@printf("\n %s_AO vs DFT (optical, |g_DFT|>0.1 meV):\n", label)
|
| 277 |
+
@printf(" occ-occ diagonal MAE = %.2f meV (N=%d)\n",
|
| 278 |
+
isempty(diag_errs) ? NaN : mean(diag_errs)*1000, length(diag_errs))
|
| 279 |
+
@printf(" occ-occ off-diag MAE = %.2f meV (N=%d)\n",
|
| 280 |
+
isempty(offdiag_errs) ? NaN : mean(offdiag_errs)*1000, length(offdiag_errs))
|
| 281 |
+
@printf(" occ-cond/cond-occ MAE = %.2f meV (N=%d)\n",
|
| 282 |
+
isempty(vc_errs) ? NaN : mean(vc_errs)*1000, length(vc_errs))
|
| 283 |
+
|
| 284 |
+
all_errs = vcat(diag_errs, offdiag_errs, vc_errs)
|
| 285 |
+
if !isempty(all_errs)
|
| 286 |
+
@printf(" Overall optical MAE = %.2f meV (N=%d)\n",
|
| 287 |
+
mean(all_errs)*1000, length(all_errs))
|
| 288 |
+
end
|
| 289 |
+
end
|
| 290 |
+
|
| 291 |
+
# ============================================================
|
| 292 |
+
# Comparison plots — write Python script to tempfile and run
|
| 293 |
+
# ============================================================
|
| 294 |
+
println("\nGenerating comparison plots...")
|
| 295 |
+
|
| 296 |
+
plot_path1 = SCRIPT_DIR * "/epc_comparison_ml.png"
|
| 297 |
+
plot_path2 = SCRIPT_DIR * "/epc_per_kpoint_ml.png"
|
| 298 |
+
|
| 299 |
+
plot_script = tempname() * ".py"
|
| 300 |
+
write(plot_script, """
|
| 301 |
+
import sys, os
|
| 302 |
+
import numpy as np
|
| 303 |
+
import matplotlib
|
| 304 |
+
matplotlib.use('Agg')
|
| 305 |
+
import matplotlib.pyplot as plt
|
| 306 |
+
|
| 307 |
+
def parse_epc_dir(dir_path, nk=216):
|
| 308 |
+
g = {}
|
| 309 |
+
for ik in range(1, nk+1):
|
| 310 |
+
fn = os.path.join(dir_path, f"comparison_{ik}_1.txt")
|
| 311 |
+
if not os.path.isfile(fn):
|
| 312 |
+
continue
|
| 313 |
+
with open(fn) as f:
|
| 314 |
+
for line in f:
|
| 315 |
+
cols = line.split()
|
| 316 |
+
if len(cols) < 8:
|
| 317 |
+
continue
|
| 318 |
+
i, j, nu = int(cols[0]), int(cols[1]), int(cols[2])
|
| 319 |
+
g[(ik, i, j, nu)] = float(cols[7])
|
| 320 |
+
return g
|
| 321 |
+
|
| 322 |
+
def make_epc_plot(out_dft_dir, ml_dirs, labels, n_occ=4, nk=216, out_path="epc_comparison.png"):
|
| 323 |
+
\"\"\"Scatter plot: 3 columns (occ-occ / cond-cond / occ-cond) per ML method row.\"\"\"
|
| 324 |
+
g_dft = parse_epc_dir(out_dft_dir, nk)
|
| 325 |
+
optical_keys = [k for k in g_dft if k[3] >= 4 and abs(g_dft[k]) > 1e-4]
|
| 326 |
+
g_dft_arr = np.array([g_dft[k] for k in optical_keys]) * 1000 # meV
|
| 327 |
+
is_vv = np.array([k[1] <= n_occ and k[2] <= n_occ for k in optical_keys])
|
| 328 |
+
is_cc = np.array([k[1] > n_occ and k[2] > n_occ for k in optical_keys])
|
| 329 |
+
is_vc = ~is_vv & ~is_cc
|
| 330 |
+
cats = [('occ-occ', is_vv, 'C0'), ('cond-cond', is_cc, 'C1'), ('occ-cond', is_vc, 'C2')]
|
| 331 |
+
|
| 332 |
+
nrows, ncols = len(ml_dirs), 3
|
| 333 |
+
fig, axes = plt.subplots(nrows, ncols, figsize=(5*ncols, 5*nrows), squeeze=False)
|
| 334 |
+
|
| 335 |
+
for row, (ml_dir, ml_label) in enumerate(zip(ml_dirs, labels)):
|
| 336 |
+
if not os.path.isdir(ml_dir):
|
| 337 |
+
continue
|
| 338 |
+
g_ml = parse_epc_dir(ml_dir, nk)
|
| 339 |
+
g_ml_arr = np.array([g_ml.get(k, 0.0) for k in optical_keys]) * 1000
|
| 340 |
+
|
| 341 |
+
for col, (cat_label, mask, color) in enumerate(cats):
|
| 342 |
+
ax = axes[row, col]
|
| 343 |
+
if mask.sum() == 0:
|
| 344 |
+
ax.set_visible(False); continue
|
| 345 |
+
gd = g_dft_arr[mask]; gm = g_ml_arr[mask]
|
| 346 |
+
mae = np.mean(np.abs(gm - gd))
|
| 347 |
+
lim = max(abs(gd).max(), abs(gm).max()) * 1.05
|
| 348 |
+
ax.scatter(gd, gm, s=4, alpha=0.3, c=color, rasterized=True)
|
| 349 |
+
ax.plot([-lim, lim], [-lim, lim], 'k--', lw=0.8, alpha=0.6)
|
| 350 |
+
ax.set_xlim(-lim, lim); ax.set_ylim(-lim, lim); ax.set_aspect('equal')
|
| 351 |
+
ax.set_xlabel('DFT g (meV)', fontsize=9)
|
| 352 |
+
ax.set_ylabel(f'{ml_label} g (meV)', fontsize=9)
|
| 353 |
+
ax.set_title(f'{ml_label} — {cat_label}\\nMAE={mae:.1f} meV N={mask.sum()}', fontsize=9)
|
| 354 |
+
|
| 355 |
+
plt.tight_layout()
|
| 356 |
+
plt.savefig(out_path, dpi=150, bbox_inches='tight')
|
| 357 |
+
plt.close(fig)
|
| 358 |
+
print(f' Saved: {out_path}')
|
| 359 |
+
|
| 360 |
+
|
| 361 |
+
def make_per_kpoint_plot(out_dft_dir, ml_dirs, labels, n_occ=4, nk=216,
|
| 362 |
+
out_path="epc_per_kpoint.png"):
|
| 363 |
+
\"\"\"Stacked bar chart: per-k-point MAE for occ-occ / cond-cond / occ-cond.\"\"\"
|
| 364 |
+
g_dft = parse_epc_dir(out_dft_dir, nk)
|
| 365 |
+
optical_keys = [k for k in g_dft if k[3] >= 4 and abs(g_dft[k]) > 1e-4]
|
| 366 |
+
g_dft_arr = np.array([g_dft[k] for k in optical_keys]) * 1000
|
| 367 |
+
is_vv = np.array([k[1] <= n_occ and k[2] <= n_occ for k in optical_keys])
|
| 368 |
+
is_cc = np.array([k[1] > n_occ and k[2] > n_occ for k in optical_keys])
|
| 369 |
+
is_vc = ~is_vv & ~is_cc
|
| 370 |
+
ik_arr = np.array([k[0] for k in optical_keys])
|
| 371 |
+
k_idx = np.arange(1, nk + 1)
|
| 372 |
+
|
| 373 |
+
fig, axes = plt.subplots(len(ml_dirs), 1,
|
| 374 |
+
figsize=(14, 4.5 * len(ml_dirs)), squeeze=False)
|
| 375 |
+
|
| 376 |
+
for row, (ml_dir, ml_label) in enumerate(zip(ml_dirs, labels)):
|
| 377 |
+
if not os.path.isdir(ml_dir):
|
| 378 |
+
continue
|
| 379 |
+
g_ml = parse_epc_dir(ml_dir, nk)
|
| 380 |
+
g_ml_arr = np.array([g_ml.get(k, 0.0) for k in optical_keys]) * 1000
|
| 381 |
+
|
| 382 |
+
def per_k_mae(mask):
|
| 383 |
+
out = np.zeros(nk)
|
| 384 |
+
for ik in k_idx:
|
| 385 |
+
sel = (ik_arr == ik) & mask
|
| 386 |
+
if sel.any():
|
| 387 |
+
out[ik - 1] = np.mean(np.abs(g_ml_arr[sel] - g_dft_arr[sel]))
|
| 388 |
+
return out
|
| 389 |
+
|
| 390 |
+
vv_mae = per_k_mae(is_vv)
|
| 391 |
+
cc_mae = per_k_mae(is_cc)
|
| 392 |
+
vc_mae = per_k_mae(is_vc)
|
| 393 |
+
|
| 394 |
+
avg_vv = vv_mae[vv_mae > 0].mean() if vv_mae.any() else 0.0
|
| 395 |
+
avg_cc = cc_mae[cc_mae > 0].mean() if cc_mae.any() else 0.0
|
| 396 |
+
avg_vc = vc_mae[vc_mae > 0].mean() if vc_mae.any() else 0.0
|
| 397 |
+
|
| 398 |
+
ax = axes[row, 0]
|
| 399 |
+
ax.bar(k_idx, vv_mae, color='C0', label=f'val-val (avg={avg_vv:.1f})', width=1.0)
|
| 400 |
+
ax.bar(k_idx, cc_mae, bottom=vv_mae, color='C1',
|
| 401 |
+
label=f'cond-cond (avg={avg_cc:.1f})', width=1.0)
|
| 402 |
+
ax.bar(k_idx, vc_mae, bottom=vv_mae + cc_mae, color='C2',
|
| 403 |
+
label=f'val-cond (avg={avg_vc:.1f})', width=1.0)
|
| 404 |
+
ax.set_xlabel('k-point index', fontsize=10)
|
| 405 |
+
ax.set_ylabel('MAE (meV)', fontsize=10)
|
| 406 |
+
ax.set_title(f'{ml_label}: Per k-point EPC MAE', fontsize=11)
|
| 407 |
+
ax.legend(fontsize=9, loc='upper right')
|
| 408 |
+
|
| 409 |
+
plt.tight_layout()
|
| 410 |
+
plt.savefig(out_path, dpi=150, bbox_inches='tight')
|
| 411 |
+
plt.close(fig)
|
| 412 |
+
print(f' Saved: {out_path}')
|
| 413 |
+
|
| 414 |
+
if __name__ == "__main__":
|
| 415 |
+
out_dft_dir, out_hpro_dir, out_e3_dir, path1, path2 = sys.argv[1:6]
|
| 416 |
+
make_epc_plot(out_dft_dir, [out_hpro_dir, out_e3_dir], ['HPRO_AO', 'E3_AO'], out_path=path1)
|
| 417 |
+
make_per_kpoint_plot(out_dft_dir, [out_hpro_dir, out_e3_dir], ['HPRO_AO', 'E3_AO'], out_path=path2)
|
| 418 |
+
""")
|
| 419 |
+
try
|
| 420 |
+
# Use epc_ml conda env python; fall back to Sys.which (honours PATH from conda run)
|
| 421 |
+
python_exe = let p = expanduser("~/anaconda3/envs/epc_ml/bin/python")
|
| 422 |
+
isfile(p) ? p : something(Sys.which("python"), "python")
|
| 423 |
+
end
|
| 424 |
+
run(`$python_exe $plot_script $out_dft_dir $out_hpro_dir $out_e3_dir $plot_path1 $plot_path2`)
|
| 425 |
+
finally
|
| 426 |
+
rm(plot_script; force=true)
|
| 427 |
+
end
|
| 428 |
+
|
| 429 |
+
println("\ndiamond_ml.jl done.")
|
| 430 |
+
println(" epc_comparison_ml.png — scatter: DFT vs HPRO_AO vs E3_AO")
|
| 431 |
+
println(" epc_error_dist_ml.png — error histograms per band category")
|
| 432 |
+
end
|
3_epc/displacements/out_ml/comparison_100_1.txt
ADDED
|
@@ -0,0 +1,384 @@
|
|
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|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1 1 1 -0.549021 -0.549021 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
+
1 1 2 -0.549021 -0.549021 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 3 |
+
1 1 3 -0.549021 -0.549021 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 4 |
+
1 1 4 -0.549021 -0.549021 1288.895966 0.000000 0.830136142417 0.000000000000
|
| 5 |
+
1 1 5 -0.549021 -0.549021 1288.895966 0.000000 0.830136142417 0.000000000000
|
| 6 |
+
1 1 6 -0.549021 -0.549021 1288.895966 0.000000 0.830136142417 0.000000000000
|
| 7 |
+
1 2 1 -0.549021 1.679846 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 8 |
+
1 2 2 -0.549021 1.679846 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 9 |
+
1 2 3 -0.549021 1.679846 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 10 |
+
1 2 4 -0.549021 1.679846 1288.895966 0.000000 0.032976319577 0.000000000000
|
| 11 |
+
1 2 5 -0.549021 1.679846 1288.895966 0.000000 0.032976319577 0.000000000000
|
| 12 |
+
1 2 6 -0.549021 1.679846 1288.895966 0.000000 0.032976319577 0.000000000000
|
| 13 |
+
1 3 1 -0.549021 5.550070 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 14 |
+
1 3 2 -0.549021 5.550070 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 15 |
+
1 3 3 -0.549021 5.550070 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 16 |
+
1 3 4 -0.549021 5.550070 1288.895966 0.000000 0.165563283579 0.000000000000
|
| 17 |
+
1 3 5 -0.549021 5.550070 1288.895966 0.000000 0.165563283579 0.000000000000
|
| 18 |
+
1 3 6 -0.549021 5.550070 1288.895966 0.000000 0.165563283579 0.000000000000
|
| 19 |
+
1 4 1 -0.549021 7.494711 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 20 |
+
1 4 2 -0.549021 7.494711 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 21 |
+
1 4 3 -0.549021 7.494711 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 22 |
+
1 4 4 -0.549021 7.494711 1288.895966 0.000000 0.188437977612 0.000000000000
|
| 23 |
+
1 4 5 -0.549021 7.494711 1288.895966 0.000000 0.188437977612 0.000000000000
|
| 24 |
+
1 4 6 -0.549021 7.494711 1288.895966 0.000000 0.188437977612 0.000000000000
|
| 25 |
+
1 5 1 -0.549021 22.274612 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 26 |
+
1 5 2 -0.549021 22.274612 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 27 |
+
1 5 3 -0.549021 22.274612 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 28 |
+
1 5 4 -0.549021 22.274612 1288.895966 0.000000 0.126823992958 0.000000000000
|
| 29 |
+
1 5 5 -0.549021 22.274612 1288.895966 0.000000 0.126823992958 0.000000000000
|
| 30 |
+
1 5 6 -0.549021 22.274612 1288.895966 0.000000 0.126823992958 0.000000000000
|
| 31 |
+
1 6 1 -0.549021 23.568534 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 32 |
+
1 6 2 -0.549021 23.568534 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 33 |
+
1 6 3 -0.549021 23.568534 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 34 |
+
1 6 4 -0.549021 23.568534 1288.895966 0.000000 0.031542250391 0.000000000000
|
| 35 |
+
1 6 5 -0.549021 23.568534 1288.895966 0.000000 0.031542250391 0.000000000000
|
| 36 |
+
1 6 6 -0.549021 23.568534 1288.895966 0.000000 0.031542250391 0.000000000000
|
| 37 |
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|
3_epc/displacements/out_ml/comparison_101_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 6 5 28.520248 26.550151 1288.895966 0.000000 0.112310367685 0.000000000000
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8 8 5 28.520248 28.520248 1288.895966 0.000000 0.833825747756 0.000000000000
|
| 384 |
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8 8 6 28.520248 28.520248 1288.895966 0.000000 0.833825747756 0.000000000000
|
3_epc/displacements/out_ml/comparison_103_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 -3.409945 -3.409945 -0.000121 0.000000 0.000000000000 0.000000000000
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|
3_epc/displacements/out_ml/comparison_104_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 6 5 27.739543 23.521803 1288.895966 0.000000 0.189765299290 0.000000000000
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8 7 1 27.739543 24.993297 -0.000121 0.000000 0.000000000000 0.000000000000
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8 7 5 27.739543 24.993297 1288.895966 0.000000 0.342987406747 0.000000000000
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|
| 384 |
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8 8 6 27.739543 27.739543 1288.895966 0.000000 0.887879236773 0.000000000000
|
3_epc/displacements/out_ml/comparison_106_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 1.152060 1.152060 -0.000121 0.000000 0.000000000000 0.000000000000
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| 2 |
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1 4 1 1.152060 5.582807 -0.000121 0.000000 0.000000000000 0.000000000000
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1 6 2 1.152060 21.704641 -0.000119 0.000000 0.000000000000 0.000000000000
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1 6 3 1.152060 21.704641 -0.000118 0.000000 0.000000000000 0.000000000000
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1 6 4 1.152060 21.704641 1288.895966 0.000000 0.154756384778 0.000000000000
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1 7 6 1.152060 28.065562 1288.895966 0.000000 0.053817117539 0.000000000000
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|
3_epc/displacements/out_ml/comparison_108_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 2 3 28.063897 1.355328 -0.000118 0.000000 0.000000000000 0.000000000000
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| 346 |
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8 2 4 28.063897 1.355328 1288.895966 0.000000 0.086638949605 0.000000000000
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| 347 |
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8 2 5 28.063897 1.355328 1288.895966 0.000000 0.086638949605 0.000000000000
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8 2 6 28.063897 1.355328 1288.895966 0.000000 0.086638949605 0.000000000000
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8 5 1 28.063897 20.569442 -0.000121 0.000000 0.000000000000 0.000000000000
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8 5 3 28.063897 20.569442 -0.000118 0.000000 0.000000000000 0.000000000000
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8 5 4 28.063897 20.569442 1288.895966 0.000000 0.063971689451 0.000000000000
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| 365 |
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8 5 5 28.063897 20.569442 1288.895966 0.000000 0.063971689451 0.000000000000
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8 5 6 28.063897 20.569442 1288.895966 0.000000 0.063971689451 0.000000000000
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8 6 1 28.063897 24.284841 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 28.063897 24.284841 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 28.063897 24.284841 -0.000118 0.000000 0.000000000000 0.000000000000
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8 6 4 28.063897 24.284841 1288.895966 0.000000 0.049217607441 0.000000000000
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8 6 5 28.063897 24.284841 1288.895966 0.000000 0.049217607441 0.000000000000
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8 6 6 28.063897 24.284841 1288.895966 0.000000 0.049217607441 0.000000000000
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8 7 1 28.063897 24.744542 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 28.063897 24.744542 -0.000119 0.000000 0.000000000000 0.000000000000
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8 7 3 28.063897 24.744542 -0.000118 0.000000 0.000000000000 0.000000000000
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8 7 4 28.063897 24.744542 1288.895966 0.000000 0.344900268173 0.000000000000
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| 377 |
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8 7 5 28.063897 24.744542 1288.895966 0.000000 0.344900268173 0.000000000000
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8 7 6 28.063897 24.744542 1288.895966 0.000000 0.344900268173 0.000000000000
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8 8 1 28.063897 28.063897 -0.000121 0.000000 0.000000000000 0.000000000000
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8 8 2 28.063897 28.063897 -0.000119 0.000000 0.000000000000 0.000000000000
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8 8 3 28.063897 28.063897 -0.000118 0.000000 0.000000000000 0.000000000000
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| 382 |
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8 8 4 28.063897 28.063897 1288.895966 0.000000 1.153539178880 0.000000000000
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| 383 |
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8 8 5 28.063897 28.063897 1288.895966 0.000000 1.153539178880 0.000000000000
|
| 384 |
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8 8 6 28.063897 28.063897 1288.895966 0.000000 1.153539178880 0.000000000000
|
3_epc/displacements/out_ml/comparison_110_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 -2.318769 -2.318769 -0.000121 0.000000 0.000000000000 0.000000000000
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8 8 6 28.050466 28.050466 1288.895966 0.000000 2.241156324606 0.000000000000
|
3_epc/displacements/out_ml/comparison_111_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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8 3 3 28.763105 5.751532 -0.000118 0.000000 0.000000000000 0.000000000000
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| 352 |
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8 3 4 28.763105 5.751532 1288.895966 0.000000 0.139076014030 0.000000000000
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| 353 |
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8 3 5 28.763105 5.751532 1288.895966 0.000000 0.139076014030 0.000000000000
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| 354 |
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8 3 6 28.763105 5.751532 1288.895966 0.000000 0.139076014030 0.000000000000
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| 355 |
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8 4 1 28.763105 7.771363 -0.000121 0.000000 0.000000000000 0.000000000000
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| 356 |
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8 4 2 28.763105 7.771363 -0.000119 0.000000 0.000000000000 0.000000000000
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8 4 3 28.763105 7.771363 -0.000118 0.000000 0.000000000000 0.000000000000
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8 4 4 28.763105 7.771363 1288.895966 0.000000 0.061390914707 0.000000000000
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| 359 |
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8 4 5 28.763105 7.771363 1288.895966 0.000000 0.061390914707 0.000000000000
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8 4 6 28.763105 7.771363 1288.895966 0.000000 0.061390914707 0.000000000000
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| 361 |
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8 5 1 28.763105 18.736700 -0.000121 0.000000 0.000000000000 0.000000000000
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| 362 |
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8 5 2 28.763105 18.736700 -0.000119 0.000000 0.000000000000 0.000000000000
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| 363 |
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8 5 3 28.763105 18.736700 -0.000118 0.000000 0.000000000000 0.000000000000
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| 364 |
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8 5 4 28.763105 18.736700 1288.895966 0.000000 0.189662653272 0.000000000000
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| 365 |
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8 5 5 28.763105 18.736700 1288.895966 0.000000 0.189662653272 0.000000000000
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| 366 |
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8 5 6 28.763105 18.736700 1288.895966 0.000000 0.189662653272 0.000000000000
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| 367 |
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8 6 1 28.763105 21.835886 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 28.763105 21.835886 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 28.763105 21.835886 -0.000118 0.000000 0.000000000000 0.000000000000
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| 370 |
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8 6 4 28.763105 21.835886 1288.895966 0.000000 0.493416773668 0.000000000000
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| 371 |
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8 6 5 28.763105 21.835886 1288.895966 0.000000 0.493416773668 0.000000000000
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| 372 |
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8 6 6 28.763105 21.835886 1288.895966 0.000000 0.493416773668 0.000000000000
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| 373 |
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8 7 1 28.763105 28.438878 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 28.763105 28.438878 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 28.763105 28.438878 -0.000118 0.000000 0.000000000000 0.000000000000
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| 376 |
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8 7 4 28.763105 28.438878 1288.895966 0.000000 0.031339765568 0.000000000000
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| 377 |
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8 7 5 28.763105 28.438878 1288.895966 0.000000 0.031339765568 0.000000000000
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| 378 |
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8 7 6 28.763105 28.438878 1288.895966 0.000000 0.031339765568 0.000000000000
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| 379 |
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8 8 1 28.763105 28.763105 -0.000121 0.000000 0.000000000000 0.000000000000
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| 380 |
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8 8 2 28.763105 28.763105 -0.000119 0.000000 0.000000000000 0.000000000000
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| 381 |
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8 8 3 28.763105 28.763105 -0.000118 0.000000 0.000000000000 0.000000000000
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| 382 |
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8 8 4 28.763105 28.763105 1288.895966 0.000000 1.844402999897 0.000000000000
|
| 383 |
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8 8 5 28.763105 28.763105 1288.895966 0.000000 1.844402999897 0.000000000000
|
| 384 |
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8 8 6 28.763105 28.763105 1288.895966 0.000000 1.844402999897 0.000000000000
|
3_epc/displacements/out_ml/comparison_112_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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|
3_epc/displacements/out_ml/comparison_114_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
| 368 |
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8 6 2 28.050466 24.265842 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 369 |
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8 6 3 28.050466 24.265842 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 370 |
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8 6 4 28.050466 24.265842 1288.895966 0.000000 0.049147699711 0.000000000000
|
| 371 |
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8 6 5 28.050466 24.265842 1288.895966 0.000000 0.049147699711 0.000000000000
|
| 372 |
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8 6 6 28.050466 24.265842 1288.895966 0.000000 0.049147699711 0.000000000000
|
| 373 |
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8 7 1 28.050466 24.736284 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 374 |
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8 7 2 28.050466 24.736284 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 375 |
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8 7 3 28.050466 24.736284 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 376 |
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8 7 4 28.050466 24.736284 1288.895966 0.000000 0.345077455857 0.000000000000
|
| 377 |
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8 7 5 28.050466 24.736284 1288.895966 0.000000 0.345077455857 0.000000000000
|
| 378 |
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8 7 6 28.050466 24.736284 1288.895966 0.000000 0.345077455857 0.000000000000
|
| 379 |
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8 8 1 28.050466 28.050466 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 380 |
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8 8 2 28.050466 28.050466 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 381 |
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8 8 3 28.050466 28.050466 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 382 |
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8 8 4 28.050466 28.050466 1288.895966 0.000000 2.241156327841 0.000000000000
|
| 383 |
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8 8 5 28.050466 28.050466 1288.895966 0.000000 2.241156327841 0.000000000000
|
| 384 |
+
8 8 6 28.050466 28.050466 1288.895966 0.000000 2.241156327841 0.000000000000
|
3_epc/displacements/out_ml/comparison_116_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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1 1 1 -3.405201 -3.405201 -0.000121 0.000000 0.000000000000 0.000000000000
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| 2 |
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|
| 384 |
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8 8 6 28.640387 28.640387 1288.895966 0.000000 1.168942585798 0.000000000000
|
3_epc/displacements/out_ml/comparison_117_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
+
1 1 1 -3.141940 -3.141940 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
+
1 1 2 -3.141940 -3.141940 -0.000119 0.000000 0.000000000000 0.000000000000
|
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8 8 2 27.759334 27.759334 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 381 |
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8 8 3 27.759334 27.759334 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 382 |
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8 8 4 27.759334 27.759334 1288.895966 0.000000 0.707563052955 0.000000000000
|
| 383 |
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8 8 5 27.759334 27.759334 1288.895966 0.000000 0.707563052955 0.000000000000
|
| 384 |
+
8 8 6 27.759334 27.759334 1288.895966 0.000000 0.707563052955 0.000000000000
|
3_epc/displacements/out_ml/comparison_118_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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| 1 |
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| 293 |
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| 294 |
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| 295 |
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7 2 5 28.423735 3.189162 1288.895966 0.000000 0.053762936794 0.000000000000
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8 4 5 28.718055 7.765645 1288.895966 0.000000 0.061375005055 0.000000000000
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8 4 6 28.718055 7.765645 1288.895966 0.000000 0.061375005055 0.000000000000
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8 5 1 28.718055 18.728269 -0.000121 0.000000 0.000000000000 0.000000000000
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8 5 2 28.718055 18.728269 -0.000119 0.000000 0.000000000000 0.000000000000
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8 5 3 28.718055 18.728269 -0.000118 0.000000 0.000000000000 0.000000000000
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8 5 4 28.718055 18.728269 1288.895966 0.000000 0.189650879854 0.000000000000
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| 365 |
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8 5 5 28.718055 18.728269 1288.895966 0.000000 0.189650879854 0.000000000000
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| 366 |
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8 5 6 28.718055 18.728269 1288.895966 0.000000 0.189650879854 0.000000000000
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| 367 |
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8 6 1 28.718055 21.841876 -0.000121 0.000000 0.000000000000 0.000000000000
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| 368 |
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8 6 2 28.718055 21.841876 -0.000119 0.000000 0.000000000000 0.000000000000
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| 369 |
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8 6 3 28.718055 21.841876 -0.000118 0.000000 0.000000000000 0.000000000000
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| 370 |
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8 6 4 28.718055 21.841876 1288.895966 0.000000 0.494527713284 0.000000000000
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| 371 |
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8 6 5 28.718055 21.841876 1288.895966 0.000000 0.494527713284 0.000000000000
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| 372 |
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8 6 6 28.718055 21.841876 1288.895966 0.000000 0.494527713284 0.000000000000
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| 373 |
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8 7 1 28.718055 28.423735 -0.000121 0.000000 0.000000000000 0.000000000000
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| 374 |
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8 7 2 28.718055 28.423735 -0.000119 0.000000 0.000000000000 0.000000000000
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| 375 |
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8 7 3 28.718055 28.423735 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 376 |
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|
| 377 |
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8 7 5 28.718055 28.423735 1288.895966 0.000000 0.031670823079 0.000000000000
|
| 378 |
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|
| 379 |
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8 8 1 28.718055 28.718055 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 380 |
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8 8 2 28.718055 28.718055 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 381 |
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8 8 3 28.718055 28.718055 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 382 |
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8 8 4 28.718055 28.718055 1288.895966 0.000000 1.958414936836 0.000000000000
|
| 383 |
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8 8 5 28.718055 28.718055 1288.895966 0.000000 1.958414936836 0.000000000000
|
| 384 |
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8 8 6 28.718055 28.718055 1288.895966 0.000000 1.958414936836 0.000000000000
|
3_epc/displacements/out_ml/comparison_120_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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|
|
|
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|
|
|
|
| 1 |
+
1 1 1 -0.534008 -0.534008 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 2 |
+
1 1 2 -0.534008 -0.534008 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 3 |
+
1 1 3 -0.534008 -0.534008 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 4 |
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1 1 4 -0.534008 -0.534008 1288.895966 0.000000 0.765515279751 0.000000000000
|
| 5 |
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1 1 5 -0.534008 -0.534008 1288.895966 0.000000 0.765515279751 0.000000000000
|
| 6 |
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1 1 6 -0.534008 -0.534008 1288.895966 0.000000 0.765515279751 0.000000000000
|
| 7 |
+
1 2 1 -0.534008 1.634521 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 8 |
+
1 2 2 -0.534008 1.634521 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 9 |
+
1 2 3 -0.534008 1.634521 -0.000118 0.000000 0.000000000000 0.000000000000
|
| 10 |
+
1 2 4 -0.534008 1.634521 1288.895966 0.000000 0.033358103386 0.000000000000
|
| 11 |
+
1 2 5 -0.534008 1.634521 1288.895966 0.000000 0.033358103386 0.000000000000
|
| 12 |
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1 2 6 -0.534008 1.634521 1288.895966 0.000000 0.033358103386 0.000000000000
|
| 13 |
+
1 3 1 -0.534008 5.567490 -0.000121 0.000000 0.000000000000 0.000000000000
|
| 14 |
+
1 3 2 -0.534008 5.567490 -0.000119 0.000000 0.000000000000 0.000000000000
|
| 15 |
+
1 3 3 -0.534008 5.567490 -0.000118 0.000000 0.000000000000 0.000000000000
|
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3_epc/displacements/out_ml/comparison_122_1.txt
ADDED
|
@@ -0,0 +1,384 @@
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