├── .github ├── ISSUE_TEMPLATE │ ├── bug-report.md │ └── feature_request.md ├── PULL_REQUEST_TEMPLATE.md └── workflows │ ├── release.yaml │ └── tests.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── .yamllint ├── AUTHORS.md ├── CHANGELOG.md ├── CITATION.bib ├── CITATION.cff ├── LICENSE ├── README.md ├── configs ├── README.md ├── get_tutorial_data.py └── tutorial.yaml ├── docs ├── Makefile ├── README.md ├── _static │ └── custom.css ├── api │ ├── ase.rst │ ├── callbacks.rst │ ├── data.rst │ ├── data_fields.rst │ ├── data_modifiers.rst │ ├── data_stats.rst │ ├── data_transforms.rst │ ├── datamodule.rst │ ├── dataset.rst │ ├── ddp.rst │ ├── lightning_module.rst │ ├── metrics.rst │ ├── model.rst │ ├── nequip.rst │ ├── nequip_model.rst │ ├── nn.rst │ ├── save_model.rst │ ├── torchsim.rst │ └── train.rst ├── conf.py ├── dev │ ├── contributing.md │ ├── dev.rst │ ├── extension_packages.rst │ ├── extension_packages │ │ ├── data.rst │ │ ├── getting_started.rst │ │ ├── inference.rst │ │ ├── models.rst │ │ └── training.rst │ ├── understanding_nequip.rst │ └── understanding_nequip │ │ └── workflows │ │ ├── index.rst │ │ └── packaging.md ├── favicon.png ├── guide │ ├── accelerations │ │ ├── cuequivariance.md │ │ ├── ddp_training.md │ │ ├── gpu_kernel_modifiers.md │ │ ├── index.rst │ │ ├── openequivariance.md │ │ ├── precision.md │ │ └── pt2_compilation.md │ ├── configuration │ │ ├── config.md │ │ ├── data.md │ │ ├── index.rst │ │ ├── metrics.md │ │ ├── ml-data-flow-chart.svg │ │ └── model.md │ ├── getting-started │ │ ├── files.md │ │ ├── index.rst │ │ ├── install.md │ │ ├── workflow.md │ │ └── workflow.svg │ ├── guide.rst │ ├── reference │ │ ├── conventions.md │ │ ├── faq.md │ │ ├── index.rst │ │ └── troubleshoot.md │ └── training-techniques │ │ ├── fine_tuning.md │ │ ├── index.rst │ │ ├── multitask_training.md │ │ └── wandb_example.md ├── index.rst ├── integrations │ ├── all.rst │ ├── ase.md │ ├── lammps │ │ ├── index.md │ │ ├── mliap.md │ │ └── pair_styles.md │ └── torchsim.md ├── introduction │ └── intro.md ├── logo.png ├── make.bat └── requirements.txt ├── logo.png ├── misc ├── compare_neighborlist.py ├── lmdb_dataset_conversion │ ├── README.md │ ├── data.yaml │ ├── datamodule_to_lmdb.py │ └── example_lmdb_conversion.py ├── parity_plot.py ├── plot_dimers.py └── wandb_sweep │ └── sweep.yaml ├── nequip ├── __init__.py ├── _version.py ├── ase │ ├── __init__.py │ ├── nequip_calculator.py │ └── nosehoover.py ├── data │ ├── AtomicDataDict.py │ ├── __init__.py │ ├── _key_registry.py │ ├── _keys.py │ ├── _nl.py │ ├── _sampler.py │ ├── ase.py │ ├── datamodule │ │ ├── _3bpa_datamodule.py │ │ ├── __init__.py │ │ ├── _ase_datamodule.py │ │ ├── _base_datamodule.py │ │ ├── coll_datamodule.py │ │ ├── md22_datamodule.py │ │ ├── rmd17_datamodule.py │ │ ├── samd23_datamodule.py │ │ ├── sgdml_datamodule.py │ │ ├── tm23_datamodule.py │ │ └── water_datamodule.py │ ├── dataset │ │ ├── __init__.py │ │ ├── ase_dataset.py │ │ ├── base_datasets.py │ │ ├── hdf5_dataset.py │ │ ├── lmdb_dataset.py │ │ ├── npz_dataset.py │ │ ├── test_data.py │ │ └── utils.py │ ├── dataset_stats │ │ ├── MPTrj.yaml │ │ ├── MatPES.yaml │ │ └── OMat.yaml │ ├── dict.py │ ├── misc.py │ ├── modifier.py │ ├── stats.py │ ├── stats_manager.py │ └── transforms │ │ ├── __init__.py │ │ ├── cell_utils.py │ │ ├── neighborlist.py │ │ ├── stress_utils.py │ │ └── type_mapper.py ├── integrations │ ├── __init__.py │ ├── lammps_mliap │ │ ├── create_lmp_mliap_file.py │ │ └── lmp_mliap_wrapper.py │ └── torchsim.py ├── model │ ├── __init__.py │ ├── inference_models │ │ ├── __init__.py │ │ ├── aotinductor.py │ │ ├── compiled.py │ │ └── torchscript.py │ ├── modify_utils.py │ ├── nequip_models.py │ ├── pair_potential.py │ ├── saved_models │ │ ├── __init__.py │ │ ├── _utils.py │ │ ├── checkpoint.py │ │ ├── load_utils.py │ │ └── package.py │ └── utils.py ├── nn │ ├── __init__.py │ ├── _ghost_exchange_base.py │ ├── _ghost_exchange_lmp_mliap.py │ ├── _graph_mixin.py │ ├── _tp_scatter_base.py │ ├── _tp_scatter_cueq.py │ ├── _tp_scatter_oeq.py │ ├── atomwise.py │ ├── compile.py │ ├── convnetlayer.py │ ├── embedding │ │ ├── __init__.py │ │ ├── _edge.py │ │ ├── cutoffs.py │ │ ├── node.py │ │ └── utils.py │ ├── grad_output.py │ ├── graph_model.py │ ├── interaction_block.py │ ├── misc.py │ ├── mlp.py │ ├── model_modifier_utils.py │ ├── nonlinearities.py │ ├── norm.py │ ├── pair_potential.py │ └── utils.py ├── scripts │ ├── __init__.py │ ├── _compile_utils.py │ ├── _package_utils.py │ ├── _workflow_utils.py │ ├── compile.py │ ├── package.py │ └── train.py ├── train │ ├── __init__.py │ ├── callbacks │ │ ├── __init__.py │ │ ├── loss_coeff_monitor.py │ │ ├── loss_coeff_scheduler.py │ │ ├── softadapt.py │ │ ├── tf32_scheduler.py │ │ ├── training_stats.py │ │ ├── wandb_watch.py │ │ └── write_xyz.py │ ├── config.py │ ├── ema.py │ ├── lightning.py │ ├── metrics.py │ ├── metrics_manager.py │ ├── schedulefree.py │ └── simple_ddp.py └── utils │ ├── __init__.py │ ├── aot.py │ ├── compile.py │ ├── dtype.py │ ├── file_utils.py │ ├── fx.py │ ├── global_dtype.py │ ├── global_state.py │ ├── logger.py │ ├── model_cache.py │ ├── model_repository.py │ ├── modules.py │ ├── resolvers.py │ ├── test.py │ ├── unittests │ ├── __init__.py │ ├── conftest.py │ ├── minimal_aspirin.yaml │ ├── minimal_toy_emt.yaml │ ├── model_tests.py │ ├── model_tests_basic.py │ ├── model_tests_compilation.py │ ├── model_tests_lammps.py │ ├── model_tests_torchsim.py │ └── utils.py │ └── versions │ ├── __init__.py │ ├── package_versions.py │ ├── torch_versions.py │ └── version_utils.py ├── pyproject.toml └── tests ├── conftest.py ├── integration ├── conftest.py ├── test_misc.py ├── test_oeq.py ├── test_state_restoration.py └── test_train.py └── unit ├── data ├── conftest.py ├── test_AtomicDataDict.py ├── test_ase.py ├── test_data_modules.py ├── test_lmdb_dataset.py ├── test_sampler.py ├── test_statistics.py └── test_transforms.py ├── model ├── test_model_utils.py ├── 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