├── .readthedocs.yaml ├── LICENSE ├── README.md ├── config.py ├── datasets ├── __pycache__ │ ├── molnet.cpython-37.pyc │ └── qm9_3d.cpython-37.pyc ├── dataloader.py ├── molnet.py ├── pcqm4mv2.py └── qm9_3d.py ├── docs ├── Makefile ├── build │ ├── doctrees │ │ ├── dataset.doctree │ │ ├── environment.doctree │ │ ├── environment.pickle │ │ ├── example.doctree │ │ ├── index.doctree │ │ ├── model.doctree │ │ ├── nbsphinx │ │ │ ├── example.ipynb │ │ │ └── example_18_0.png │ │ └── run.doctree │ └── html │ │ ├── .buildinfo │ │ ├── .nojekyll │ │ ├── _images │ │ └── example_18_0.png │ │ ├── _sources │ │ ├── dataset.md.txt │ │ ├── environment.md.txt │ │ ├── example.ipynb.txt │ │ ├── example.rst.txt │ │ ├── index.rst.txt │ │ ├── model.md.txt │ │ └── run.md.txt │ │ ├── _static │ │ ├── basic.css │ │ ├── css │ │ │ ├── badge_only.css │ │ │ ├── fonts │ │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ │ ├── fontawesome-webfont.eot │ │ │ │ ├── fontawesome-webfont.svg │ │ │ │ ├── fontawesome-webfont.ttf │ │ │ │ ├── fontawesome-webfont.woff │ │ │ │ ├── fontawesome-webfont.woff2 │ │ │ │ ├── lato-bold-italic.woff │ │ │ │ ├── lato-bold-italic.woff2 │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-normal-italic.woff │ │ │ │ ├── lato-normal-italic.woff2 │ │ │ │ ├── lato-normal.woff │ │ │ │ └── lato-normal.woff2 │ │ │ └── theme.css │ │ ├── doctools.js │ │ ├── documentation_options.js │ │ ├── file.png │ │ ├── jquery-3.5.1.js │ │ ├── jquery.js │ │ ├── js │ │ │ ├── badge_only.js │ │ │ ├── html5shiv-printshiv.min.js │ │ │ ├── html5shiv.min.js │ │ │ └── theme.js │ │ ├── language_data.js │ │ ├── minus.png │ │ ├── nbsphinx-broken-thumbnail.svg │ │ ├── nbsphinx-code-cells.css │ │ ├── nbsphinx-gallery.css │ │ ├── nbsphinx-no-thumbnail.svg │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── underscore-1.13.1.js │ │ └── underscore.js │ │ ├── dataset.html │ │ ├── environment.html │ │ ├── example.html │ │ ├── example.ipynb │ │ ├── genindex.html │ │ ├── index.html │ │ ├── model.html │ │ ├── objects.inv │ │ ├── run.html │ │ ├── search.html │ │ └── searchindex.js ├── make.bat ├── requirements.txt └── source │ ├── conf.py │ ├── dataset.md │ ├── environment.md │ ├── example.ipynb │ ├── index.rst │ ├── model.md │ └── run.md ├── example.ipynb ├── main_3d.py ├── main_fingerprint.py ├── main_graph.py ├── main_pretrain.py ├── main_smiles.py ├── model ├── __pycache__ │ ├── gnn.cpython-37.pyc │ └── mlp.cpython-37.pyc ├── fp_model.py ├── gnn.py ├── graphgps │ ├── __pycache__ │ │ ├── bigbird_layer.cpython-37.pyc │ │ ├── bigcn_layer.cpython-37.pyc │ │ ├── gatedgcn_layer.cpython-37.pyc │ │ ├── gine_conv_layer.cpython-37.pyc │ │ ├── gps_layer.cpython-37.pyc │ │ └── gps_model.cpython-37.pyc │ ├── bigbird_layer.py │ ├── bigcn_layer.py │ ├── gatedgcn_layer.py │ ├── gine_conv_layer.py │ ├── gps_layer.py │ ├── gps_model.py │ └── parser.py ├── mlp.py └── model_3d │ ├── __pycache__ │ ├── painn.cpython-37.pyc │ └── schnet.cpython-37.pyc │ ├── painn.py │ └── schnet.py ├── model_saved └── PubChem_Pretrained.pth ├── pruning ├── __pycache__ │ └── mini_kmeans.cpython-37.pyc ├── deepcore │ └── methods │ │ ├── __init__.py │ │ ├── __pycache__ │ │ ├── __init__.cpython-37.pyc │ │ ├── coresetmethod.cpython-37.pyc │ │ ├── earlytrain.cpython-37.pyc │ │ ├── forgetting.cpython-37.pyc │ │ ├── grand.cpython-37.pyc │ │ ├── herding.cpython-37.pyc │ │ └── uncertainty.cpython-37.pyc │ │ ├── coresetmethod.py │ │ ├── earlytrain.py │ │ ├── forgetting.py │ │ ├── grand.py │ │ ├── herding.py │ │ ├── methods_utils │ │ ├── __init__.py │ │ ├── __pycache__ │ │ │ ├── __init__.cpython-37.pyc │ │ │ ├── cossim.cpython-37.pyc │ │ │ ├── euclidean.cpython-37.pyc │ │ │ ├── submodular_function.cpython-37.pyc │ │ │ └── submodular_optimizer.cpython-37.pyc │ │ ├── cossim.py │ │ ├── euclidean.py │ │ ├── submodular_function.py │ │ └── submodular_optimizer.py │ │ └── uncertainty.py └── mini_kmeans.py ├── requirements.txt ├── schnetpack ├── __init__.py ├── __pycache__ │ └── __init__.cpython-37.pyc ├── atomistic │ ├── __init__.py │ ├── aggregation.py │ ├── atomwise.py │ ├── distances.py │ ├── electrostatic.py │ ├── external_fields.py │ ├── nuclear_repulsion.py │ └── response.py ├── cli.py ├── configs │ ├── __init__.py │ ├── callbacks │ │ ├── checkpoint.yaml │ │ ├── earlystopping.yaml │ │ └── lrmonitor.yaml │ ├── data │ │ ├── ani1.yaml │ │ ├── custom.yaml │ │ ├── iso17.yaml │ │ ├── materials_project.yaml │ │ ├── md17.yaml │ │ ├── omdb.yaml │ │ ├── qm9.yaml │ │ └── rmd17.yaml │ ├── experiment │ │ ├── md17.yaml │ │ └── qm9.yaml │ ├── globals │ │ └── default_globals.yaml │ ├── logger │ │ ├── aim.yaml │ │ ├── csv.yaml │ │ └── tensorboard.yaml │ ├── model │ │ ├── nnp.yaml │ │ └── representation │ │ │ ├── field_schnet.yaml │ │ │ ├── painn.yaml │ │ │ └── schnet.yaml │ ├── predict.yaml │ ├── run │ │ └── default_run.yaml │ ├── task │ │ ├── default_task.yaml │ │ ├── optimizer │ │ │ ├── adabelief.yaml │ │ │ ├── adam.yaml │ │ │ └── sgd.yaml │ │ └── scheduler │ │ │ └── reduce_on_plateau.yaml │ ├── train.yaml │ └── trainer │ │ ├── ddp_debug.yaml │ │ ├── ddp_trainer.yaml │ │ ├── debug_trainer.yaml │ │ └── default_trainer.yaml ├── data │ ├── __init__.py │ ├── atoms.py │ ├── datamodule.py │ ├── loader.py │ ├── splitting.py │ └── stats.py ├── datasets │ ├── __init__.py │ ├── ani1.py │ ├── iso17.py │ ├── materials_project.py │ ├── md17.py │ ├── omdb.py │ ├── qm9.py │ └── rmd17.py ├── interfaces │ ├── __init__.py │ └── ase_interface.py ├── md │ ├── __init__.py │ ├── calculators │ │ ├── __init__.py │ │ ├── base_calculator.py │ │ ├── ensemble_calculator.py │ │ ├── lj_calculator.py │ │ ├── orca_calculator.py │ │ └── schnetpack_calculator.py │ ├── cli.py │ ├── data │ │ ├── __init__.py │ │ ├── hdf5_data.py │ │ └── spectra.py │ ├── initial_conditions.py │ ├── integrators.py │ ├── md_configs │ │ ├── __init__.py │ │ ├── calculator │ │ │ ├── lj.yaml │ │ │ ├── neighbor_list │ │ │ │ ├── ase.yaml │ │ │ │ ├── matscipy.yaml │ │ │ │ └── torch.yaml │ │ │ ├── orca.yaml │ │ │ ├── spk.yaml │ │ │ └── spk_ensemble.yaml │ │ ├── callbacks │ │ │ ├── checkpoint.yaml │ │ │ ├── hdf5.yaml │ │ │ └── tensorboard.yaml │ │ ├── config.yaml │ │ ├── dynamics │ │ │ ├── barostat │ │ │ │ ├── nhc_aniso.yaml │ │ │ │ ├── nhc_iso.yaml │ │ │ │ └── pile_rpmd.yaml │ │ │ ├── base.yaml │ │ │ ├── integrator │ │ │ │ ├── md.yaml │ │ │ │ └── rpmd.yaml │ │ │ └── thermostat │ │ │ │ ├── berendsen.yaml │ │ │ │ ├── gle.yaml │ │ │ │ ├── langevin.yaml │ │ │ │ ├── nhc.yaml │ │ │ │ ├── pi_gle.yaml │ │ │ │ ├── pi_nhc_global.yaml │ │ │ │ ├── pi_nhc_local.yaml │ │ │ │ ├── piglet.yaml │ │ │ │ ├── pile_global.yaml │ │ │ │ ├── pile_local.yaml │ │ │ │ └── trpmd.yaml │ │ └── system │ │ │ ├── initializer │ │ │ ├── maxwell_boltzmann.yaml │ │ │ └── uniform.yaml │ │ │ └── system.yaml │ ├── neighborlist_md.py │ ├── parsers │ │ ├── __init__.py │ │ └── orca_parser.py │ ├── simulation_hooks │ │ ├── __init__.py │ │ ├── barostats.py │ │ ├── barostats_rpmd.py │ │ ├── basic_hooks.py │ │ ├── callback_hooks.py │ │ ├── thermostats.py │ │ └── thermostats_rpmd.py │ ├── simulator.py │ ├── system.py │ └── utils │ │ ├── __init__.py │ │ ├── md_config.py │ │ ├── normal_model_transformation.py │ │ └── thermostat_utils.py ├── model │ ├── __init__.py │ └── base.py ├── nn │ ├── __init__.py │ ├── __pycache__ │ │ ├── __init__.cpython-37.pyc │ │ ├── activations.cpython-37.pyc │ │ ├── base.cpython-37.pyc │ │ ├── blocks.cpython-37.pyc │ │ ├── cutoff.cpython-37.pyc │ │ ├── equivariant.cpython-37.pyc │ │ ├── radial.cpython-37.pyc │ │ ├── scatter.cpython-37.pyc │ │ └── utils.cpython-37.pyc │ ├── activations.py │ ├── base.py │ ├── blocks.py │ ├── cutoff.py │ ├── equivariant.py │ ├── radial.py │ ├── scatter.py │ └── utils.py ├── properties.py ├── representation │ ├── __init__.py │ ├── field_schnet.py │ ├── painn.py │ └── schnet.py ├── task.py ├── train │ ├── __init__.py │ ├── callbacks.py │ └── lr_scheduler.py ├── transform │ 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