LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
src/grappa/__init__.py
src/grappa/constants.py
src/grappa/grappa.py
src/grappa/units.py
src/grappa/data/__init__.py
src/grappa/data/comparison_parameters.png
src/grappa/data/dataset.py
src/grappa/data/dataset_builder.py
src/grappa/data/graph_data_loader.py
src/grappa/data/grappa_data.py
src/grappa/data/mol_data.py
src/grappa/data/molecule.py
src/grappa/data/parameters.py
src/grappa/data/published_datasets.csv
src/grappa/data/random_parameters.png
src/grappa/models/__init__.py
src/grappa/models/energy.py
src/grappa/models/final_layer.py
src/grappa/models/graph_attention.py
src/grappa/models/grappa.py
src/grappa/models/interaction_parameters.py
src/grappa/models/internal_coordinates.py
src/grappa/models/network_utils.py
src/grappa/models/perm_equiv_transformer.py
src/grappa/models/published_models.csv
src/grappa/training/__init__.py
src/grappa/training/evaluator.py
src/grappa/training/experiment.py
src/grappa/training/export_model.py
src/grappa/training/lightning_model.py
src/grappa/training/loss.py
src/grappa/utils/__init__.py
src/grappa/utils/data_utils.py
src/grappa/utils/dgl_utils.py
src/grappa/utils/graph_utils.py
src/grappa/utils/gromacs_utils.py
src/grappa/utils/hyp_dop_utility.py
src/grappa/utils/kimmdy_utils.py
src/grappa/utils/model_loading_utils.py
src/grappa/utils/openff_utils.py
src/grappa/utils/openmm_utils.py
src/grappa/utils/plotting.py
src/grappa/utils/rdkit_utils.py
src/grappa/utils/run_utils.py
src/grappa/utils/system_utils.py
src/grappa/utils/torch_utils.py
src/grappa/utils/training_utils.py
src/grappa/utils/tuple_indices.py
src/grappa/utils/visualization.py
src/grappa/utils/classical_forcefields/amber99sbildn-star_.xml
src/grappa/utils/classical_forcefields/charmm36-jul2022.xml
src/grappa/utils/classical_forcefields/tip3p_standard.xml
src/grappa/utils/compare_plots_amber/uncapped-300K-amber99/contribution_comparison.png
src/grappa/utils/compare_plots_amber/uncapped-300K-amber99/energy_comparison.png
src/grappa/utils/compare_plots_amber/uncapped-300K-amber99/force_comparison.png
src/grappa/utils/plots/uncapped-300K-amber99/contributions.png
src/grappa/utils/plots/uncapped-300K-amber99/energy.png
src/grappa/utils/plots/uncapped-300K-amber99/energy_rmsd_histogram.png
src/grappa/utils/plots/uncapped-300K-amber99/force.png
src/grappa/utils/plots/uncapped-300K-amber99/force_rmsd_histogram.png
src/grappa/wrappers/__init__.py
src/grappa/wrappers/gromacs_wrapper.py
src/grappa/wrappers/openmm_wrapper.py
src/grappa_ff.egg-info/PKG-INFO
src/grappa_ff.egg-info/SOURCES.txt
src/grappa_ff.egg-info/dependency_links.txt
src/grappa_ff.egg-info/entry_points.txt
src/grappa_ff.egg-info/requires.txt
src/grappa_ff.egg-info/top_level.txt
tests/test_dataloader.py
tests/test_gmx_wrapper.py
tests/test_model.py
tests/test_openmm_wrapper.py