├── .gitignore ├── LICENSE ├── README.md ├── configs └── charge3net │ ├── data │ ├── graph_constructor │ │ ├── asap_ase.yaml │ │ └── kdtree.yaml │ ├── mp_data.yaml │ ├── nmc_data.yaml │ └── qm9_data.yaml │ ├── model │ ├── density.yaml │ ├── e3_density.yaml │ └── painn_density.yaml │ ├── test_chgcar_inputs.yaml │ ├── train_mp.yaml │ ├── train_mp_e3_final.yaml │ ├── train_nmc.yaml │ ├── train_nmc_e3_final.yaml │ ├── train_qm9.yaml │ └── train_qm9_e3_final.yaml ├── data ├── gnome │ └── filelist.txt ├── mp │ ├── filelist.txt │ ├── probe_counts.csv │ ├── split.json │ ├── split_1000.json │ └── split_10000.json ├── mpid_to_task_id_map.json └── qm9 │ └── datasplits.json ├── download └── download_materials_project.py ├── figure.png ├── models ├── charge3net_mp.pt ├── charge3net_nmc.pt └── charge3net_qm9.pt ├── requirements.txt ├── scripts ├── batch_pickle_mp_charge_density.py ├── convert_chgcar_dir_to_pkl_dir.py ├── convert_chgcar_to_pkl.py ├── convert_pkl_dir_to_chgcar_dir.py ├── convert_pkl_to_chgcar.py ├── write_dummy_split.py ├── write_mp_datasplits.py └── write_mp_probe_count_file.py └── src ├── __init__.py ├── charge3net ├── data │ ├── __init__.py │ ├── collate.py │ ├── dataset.py │ ├── graph_construction.py │ ├── layer.py │ └── split.py └── models │ ├── densitymodel.py │ ├── e3.py │ └── scheduler.py ├── test.py ├── test_from_config.py ├── train.py ├── train_from_config.py ├── trainer.py └── utils ├── data.py ├── predictions.py └── utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AIforGreatGood/charge3net/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AIforGreatGood/charge3net/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: 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