LICENSE
MANIFEST.in
README.md
pyproject.toml
src/graph_pes/__init__.py
src/graph_pes/analysis.py
src/graph_pes/calculator.py
src/graph_pes/core.py
src/graph_pes/deploy.py
src/graph_pes/logger.py
src/graph_pes/nn.py
src/graph_pes/transform.py
src/graph_pes/util.py
src/graph_pes.egg-info/PKG-INFO
src/graph_pes.egg-info/SOURCES.txt
src/graph_pes.egg-info/dependency_links.txt
src/graph_pes.egg-info/entry_points.txt
src/graph_pes.egg-info/requires.txt
src/graph_pes.egg-info/top_level.txt
src/graph_pes/config/__init__.py
src/graph_pes/config/defaults.yaml
src/graph_pes/config/spec.py
src/graph_pes/config/utils.py
src/graph_pes/data/__init__.py
src/graph_pes/data/dataset.py
src/graph_pes/data/dataset_utils.py
src/graph_pes/data/io.py
src/graph_pes/data/loader.py
src/graph_pes/data/utils.py
src/graph_pes/graphs/__init__.py
src/graph_pes/graphs/graph_typing.py
src/graph_pes/graphs/keys.py
src/graph_pes/graphs/operations.py
src/graph_pes/models/__init__.py
src/graph_pes/models/addition.py
src/graph_pes/models/offsets.py
src/graph_pes/models/painn.py
src/graph_pes/models/pairwise.py
src/graph_pes/models/schnet.py
src/graph_pes/models/tensornet.py
src/graph_pes/models/components/aggregation.py
src/graph_pes/models/components/distances.py
src/graph_pes/models/components/scaling.py
src/graph_pes/models/e3nn/_high_order_CG_coeff.pt
src/graph_pes/models/e3nn/mace.py
src/graph_pes/models/e3nn/mace_utils.py
src/graph_pes/models/e3nn/nequip.py
src/graph_pes/models/e3nn/utils.py
src/graph_pes/pair_style/pair_graph_pes.cpp
src/graph_pes/pair_style/pair_graph_pes.h
src/graph_pes/scripts/automation.yaml
src/graph_pes/scripts/generation.py
src/graph_pes/scripts/train.py
src/graph_pes/training/loss.py
src/graph_pes/training/manual.py
src/graph_pes/training/opt.py
src/graph_pes/training/ptl.py
src/graph_pes/training/ptl_utils.py
src/graph_pes/training/util.py
tests/test_aggregation.py
tests/test_analysis.py
tests/test_atomic_graph.py
tests/test_atoms_datasets.py
tests/test_batching.py
tests/test_calculator.py
tests/test_config.py
tests/test_cutoffs.py
tests/test_data_utils.py
tests/test_deploy.py
tests/test_direct_prediction.py
tests/test_distances.py
tests/test_equivariance.py
tests/test_generation.py
tests/test_integration.py
tests/test_lammps.py
tests/test_loss.py
tests/test_models.py
tests/test_nn.py
tests/test_offsets.py
tests/test_opt.py
tests/test_parameter_counting.py
tests/test_pre_fit.py
tests/test_predictions.py
tests/test_repr.py
tests/test_torchscript.py
tests/test_train_script.py
tests/test_transform.py
tests/test_util.py