Add diamond HPRO DeepH release README
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releases/diamond_hpro_deeph_v2/README.md
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# Diamond HPRO/DeepH-E3 Data Release v2
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This release adds the cluster-generated diamond HPRO/DeepH-compatible labels used for ZPR, EPC, and Raman experiments.
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The old top-level Hugging Face layout is left untouched; this release lives under `releases/diamond_hpro_deeph_v2/`.
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## Datasets
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- `data/zg_endpoints`: 12 frames. Equilibrium and zero-point-renormalized ZG endpoint structures for sc3..sc8, used as the main ZPR reference and validation target.
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- `data/zg_train_a0`: 61 frames. Original 61-frame 3x3x3 primitive-cell diamond training set that gave the best pre-A6 baseline for ZPR.
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- `data/zg_train_a1_clean`: 60 frames. Sixty additional random displacement frames, designed to test whether simply adding more similar frames improves ZPR.
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- `data/zg_train_a2_zgline`: 20 frames. Twenty frames sampled along and near the actual sc3 ZG displacement direction.
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- `data/zg_train_a7_physical_fd`: 64 frames. Sixty-four physical finite-difference frames around ZPR-relevant endpoint and phonon directions.
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- `data/raman_v3_308`: 308 frames. Large 308-frame HPRO dataset for diamond EPC/Raman and Hamiltonian training, spanning small FD, random displacement amplitudes, strain, and sc4 transfer frames.
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- `data/ki_delta_optional`: 60 frames. Diamond KI/Koopmans Hamiltonian-label experiment data, kept separate because it is not part of the primary EPC/ZG/Raman HPRO label family.
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## Size
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- HDF5 files in this release: 1172
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- HDF5 payload size: 42.225 GiB
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## Files Included
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Each frame includes `hamiltonians.h5` and `overlaps.h5` when available, plus lightweight input/metadata files.
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QE scratch directories, wavefunction save trees, DeepH graph pickles, and bulk training checkpoints are intentionally excluded.
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## Local Compatibility
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Use `compatibility/materialize_epc_ml.py` to create a symlink-based local layout after downloading this release.
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## Provenance
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Cluster source paths are recorded in every dataset README and in each frame `meta.release.json`.
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Release staged: 2026-05-18T16:17:13.259371+00:00
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