├── README.md ├── assets ├── instability_progression.png └── water_figure.png ├── boltzmann_estimator.py ├── configs ├── pretraining │ ├── md17 │ │ ├── base.yml │ │ ├── dimenet.yml │ │ ├── forcenet.yml │ │ ├── gemnet-T-scale.json │ │ ├── gemnet-T.yml │ │ ├── gemnet-dT-scale.json │ │ ├── gemnet-dT.yml │ │ ├── nequip │ │ │ ├── aspirin.yml │ │ │ ├── ethanol.yml │ │ │ ├── naphthalene.yml │ │ │ └── salicylic_acid.yml │ │ └── schnet.yml │ ├── md22 │ │ ├── base.yml │ │ ├── dimenet.yml │ │ ├── forcenet.yml │ │ ├── gemnet-T-scale.json │ │ ├── gemnet-T.yml │ │ ├── gemnet-dT-scale.json │ │ ├── gemnet-dT.yml │ │ ├── nequip │ │ │ ├── AT_AT.yml │ │ │ ├── AT_AT_CG_CG.yml │ │ │ ├── DHA.yml │ │ │ ├── ac_Ala3_NHMe.yml │ │ │ ├── buckyball_catcher.yml │ │ │ ├── double_walled_nanotube.yml │ │ │ └── stachyose.yml │ │ └── schnet.yml │ └── water │ │ ├── base.yml │ │ ├── dpp.yml │ │ ├── forcenet.yml │ │ ├── gemnet-T-scale.json │ │ ├── gemnet-T.yml │ │ ├── gemnet-dT-scale.json │ │ ├── gemnet-dT.yml │ │ ├── nequip │ │ ├── nequip_10k.yml │ │ ├── nequip_1k.yml │ │ └── nequip_90k.yml │ │ └── schnet.yml └── stable_training │ ├── md17 │ ├── simulate.yml │ ├── simulate_T=350K.yml │ ├── simulate_T=700K.yml │ └── train.yml │ ├── md22 │ ├── nequip_data_cfg │ │ ├── AT_AT.yml │ │ ├── DHA.yml │ │ ├── ac_Ala3_NHMe.yml │ │ └── stachyose.yml │ ├── simulate.yml │ └── train.yml │ └── water │ ├── gemnet-T-scale.json │ ├── simulate.yml │ └── train.yml ├── data ├── arrays_to_graphs.py ├── md17.py ├── md22.py └── water.py ├── download_data.py ├── env.yml ├── mdsim ├── __init__.py ├── common │ ├── YParams.py │ ├── __init__.py │ ├── const.py │ ├── custom_radius_graph.py │ ├── data_parallel.py │ ├── deepmd_utils.py │ ├── distutils.py │ ├── flags.py │ ├── hpo_utils.py │ ├── logger.py │ ├── pytorch_util.py │ ├── registry.py │ ├── transforms.py │ └── utils.py ├── datasets │ ├── __init__.py │ ├── embeddings │ │ ├── __init__.py │ │ ├── atomic_radii.py │ │ ├── continuous_embeddings.py │ │ ├── khot_embeddings.py │ │ └── qmof_khot_embeddings.py │ └── lmdb_dataset.py ├── md │ ├── __init__.py │ ├── ase_utils.py │ ├── calculator.py │ └── integrator.py ├── models │ ├── __init__.py │ ├── base.py │ ├── cgcnn.py │ ├── dimenet.py │ ├── dimenet_plus_plus.py │ ├── forcenet.py │ ├── gemnet │ │ ├── fit_scaling.py │ │ ├── gemnet.py │ │ ├── initializers.py │ │ ├── layers │ │ │ ├── atom_update_block.py │ │ │ ├── base_layers.py │ │ │ ├── basis_utils.py │ │ │ ├── efficient.py │ │ │ ├── embedding_block.py │ │ │ ├── interaction_block.py │ │ │ ├── radial_basis.py │ │ │ ├── scaling.py │ │ │ └── spherical_basis.py │ │ └── utils.py │ ├── gmm │ │ ├── gmm.py │ │ └── utils.py │ ├── load_models.py │ ├── schnet.py │ ├── spinconv.py │ └── utils │ │ ├── __init__.py │ │ ├── activations.py │ │ └── basis.py ├── modules │ ├── __init__.py │ ├── evaluator.py │ ├── exponential_moving_average.py │ ├── loss.py │ ├── normalizer.py │ └── scheduler.py ├── observables │ ├── common.py │ ├── md17_22.py │ └── water.py ├── tasks │ ├── __init__.py │ └── task.py └── trainers │ ├── __init__.py │ └── trainer.py ├── nff ├── nn │ ├── __init__.py │ └── layers.py └── utils │ └── scatter.py ├── paper_stable_training_results ├── gemnet_t_water_final_lr=0.003_efweight=0 │ ├── config.yml │ ├── cycle1_epoch10.pt │ └── stable_training_config.yml ├── nequip_ac_Ala3_NHMe_final_lr=0.001_efweight=10 │ ├── config.yaml │ ├── end_of_cycle1.pth │ ├── stable_training_config.yml │ └── trainer.pth └── schnet_aspirin_final_lr=0.001_efweight=10 │ ├── ckpt.pt │ ├── config.yml │ └── stable_training_config.yml ├── pretraining.py ├── qm_pretrained_checkpoints ├── gemnet_t │ └── water-_1k_gemnet_t │ │ └── checkpoints │ │ ├── best_checkpoint.pt │ │ ├── checkpoint.pt │ │ └── config.yml ├── nequip │ └── md22-ac_Ala3_NHMe_25percent_lmax=1_nequip │ │ ├── best_model.pth │ │ ├── config.yaml │ │ └── trainer.pth └── schnet │ └── md17-aspirin_1k_schnet │ └── checkpoints │ ├── best_checkpoint.pt │ └── config.yml ├── setup.py ├── simulator.py ├── 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