File size: 2,300 Bytes
e12372e | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 | Step 1: Building forces dataset...
Dataset exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dataset.xyz
Step 2: Running DFPT at q=Gamma...
DFPT output exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/dfpt/ph.out
Step 3: NequIP training...
--skip-training: using existing checkpoint: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/outputs/2026-03-03/13-29-04/best.ckpt
Step 4: Compiling model...
Compiled model exists: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/diamond_ase.nequip.pth
Step 5: Running phonopy + NequIP at Gamma...
Running phonopy + NequIP in deeph env ...
/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:28: DeprecationWarning: PhonopyAtoms.get_chemical_symbols() is deprecated. Use symbols attribute instead.
a = Atoms(symbols=sc.get_chemical_symbols(),
/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:29: DeprecationWarning: PhonopyAtoms.get_positions() is deprecated. Use positions attribute instead.
positions=sc.get_positions(),
/home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_launcher.py:30: DeprecationWarning: PhonopyAtoms.get_cell() is deprecated. Use cell attribute instead.
cell=sc.get_cell(), pbc=True)
Phonopy: 1 displacements (128 atoms each)
[1/1] |F|max=0.3194 eV/A
Gamma freqs written to /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/_phonopy_freqs.json
Step 6: Comparing phonons...
Mode DFPT (THz) DFPT (cm-1) ML (THz) ML (cm-1) Err (cm-1)
-----------------------------------------------------------------
1 6.9242 230.97 -0.0000 -0.00 -230.97
2 6.9242 230.97 -0.0000 -0.00 -230.97
3 6.9242 230.97 -0.0000 -0.00 -230.97
4 40.9717 1366.67 38.8626 1296.32 -70.35
5 40.9717 1366.67 38.8626 1296.32 -70.35
6 40.9717 1366.67 38.8626 1296.32 -70.35
Optical: DFPT=23.95 THz, ML=38.86 THz, err=+62.3%
Saved: /home/apolyukhin/Development/epc_ml/example/diamond/2_training/forces/phonon_comparison.png
train_force.py done.
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