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muhammadhasyim/equiv-dens-paper-molecules

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… See the full description on the dataset page: https://huggingface.co/datasets/muhammadhasyim/equiv-dens-paper-molecules.

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equiv-dens Paper Molecules

Train/valid/test datasets for H2O, ethanol, ethanethiol, and resorcinol used in the equivdensml 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

bash

./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.