├── E2GNN.py ├── LICENSE ├── README.md ├── ase_utils.py ├── ema.py ├── environment ├── environment.yaml └── requirements.txt ├── extensivity ├── mp-2879_pox_sn_ba_relaxed.cif ├── mp-2879_pox_sn_ca_relaxed.cif ├── mp-2879_pox_sn_mg_relaxed.cif ├── mp-2879_pox_sn_sr_relaxed.cif ├── mp-2879_pox_sr_ba_relaxed.cif ├── mp-2879_pox_sr_ca_relaxed.cif ├── mp-2879_pox_sr_mg_relaxed.cif ├── mp-2879_pox_sr_sr_relaxed.cif ├── mp-2898_pox_au_ba_relaxed.cif └── mp-2898_pox_au_ca_relaxed.cif ├── graph_constructor.py ├── graph_utils.py ├── integrator.py ├── lmdb_dataset.py ├── performance_ch4.ipynb ├── performance_h2o.ipynb ├── performance_lips.py ├── preprocess_iso17.py ├── preprocess_md.py ├── simulate_lips.py ├── simulate_md.py ├── test_e2gnn_extensivity.py ├── test_iso17.py ├── test_oc20.py ├── train_iso17.py ├── train_lips.py ├── train_md.py ├── train_oc20.py ├── utils.py ├── vanilla.py └── vanilla_nmu.py /E2GNN.py: -------------------------------------------------------------------------------- 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