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equiv-dens Paper Molecules
Train/valid/test datasets for H2O, ethanol, ethanethiol, and resorcinol used in the equiv_dens_ml paper experiments.
Format
Geometry files are pickled NumPy dicts with positions and atom_numbers. Density label files are lists of (mol_dict, calc_dict) PySCF tuples.
Usage
./scripts/download_hf_datasets.sh --group paper
python run.py train @config/training/h2o_small_all_001.txt
Security note
Files contain pickled Python objects. Only load with trusted sources and matching PySCF versions.
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