├── .gitattributes ├── .github └── workflows │ └── main.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE ├── README.md ├── datagen ├── README.md ├── grambow_green │ ├── analyse_bond_breaking.ipynb │ ├── analyse_vibrations.ipynb │ ├── calculate_quantities.py │ ├── calculate_vibrations.py │ ├── config │ │ ├── reproduce_paper_parameters.yaml │ │ └── spherical_only_parameters.yaml │ ├── store_data.py │ └── tag_bond_breaking.py ├── rotated_pyridene_molecules │ ├── calculate_quantities.py │ └── store_structures.py ├── rotated_sn2_reaction │ ├── analyse_dataset.ipynb │ ├── calculate_quantities.py │ ├── config │ │ ├── reproduce_paper_parameters.yaml │ │ └── spherical_only_basis.yaml │ └── store_structures.py ├── rotated_water_molecules │ ├── analyse_dataset.ipynb │ ├── analyse_permutation.ipynb │ ├── analyse_rotation.ipynb │ ├── analyse_sph_rotation.ipynb │ ├── calculate_quantities.py │ └── store_structures.py └── rudorff_lilienfeld │ ├── analyse_vibrations.ipynb │ ├── calculate_constrainedopt_endstates.py │ ├── calculate_ffopt_endstates.py │ ├── calculate_ffopt_ts.py │ ├── calculate_quantities.py │ ├── calculate_sp_difficult_ts.py │ ├── calculate_vibrations.py │ ├── config │ ├── minimal_parameters.yaml │ ├── minimal_parameters_dft.yaml │ ├── reproduce_paper_parameters.yaml │ └── spherical_only_parameters.yaml │ ├── create_irc_folders.py │ ├── generate_endstates.py │ ├── plot_params.py │ ├── plot_sp_difficult_ts.py │ ├── sensitivity_of_barrier.py │ ├── store_endstate_data.py │ ├── store_initial_data.py │ ├── store_transition_state_data.py │ ├── visualise_eigenmodes.py │ ├── visualise_states_reaction.py │ └── visualize_difficult_transition_state.py ├── docs ├── Makefile ├── make.bat └── source │ ├── conf.py │ ├── index.rst │ └── predata │ ├── input.md │ └── matrices.md ├── environment.yml ├── images └── network.pdf ├── pyproject.toml ├── requirements-docs.txt ├── requirements-plots.txt ├── requirements-test.txt ├── requirements.txt ├── src ├── __init__.py └── coeffnet │ ├── __init__.py │ ├── constants │ ├── __init__.py │ ├── electronic_states.py │ └── orbitals.py │ ├── data │ ├── __init__.py │ ├── _dtype.py │ └── reaction.py │ ├── datagen │ ├── __init__.py │ └── utils.py │ ├── dataset │ ├── __init__.py │ └── reaction.py │ ├── loss │ ├── __init__.py │ └── eigenvectors.py │ ├── model │ ├── __init__.py │ └── reaction.py │ ├── postdata │ └── transformations.py │ ├── postprocessing │ ├── __init__.py │ └── transformations.py │ ├── predata │ ├── __init__.py │ ├── cart_to_sph.py │ ├── interpolator.py │ └── matrices.py │ └── transforms │ ├── __init__.py │ ├── absolute.py │ └── rotations.py ├── tests ├── conftest.py ├── input │ ├── basis.json │ ├── collection.json │ ├── dataset.yaml │ ├── idx_to_euler_angles.yaml │ ├── reaction_full_basis.json │ └── reaction_minimal_basis.json ├── test_dataset.py ├── test_model.py ├── test_predata.py └── test_transforms.py └── training ├── analyse_best_models.ipynb ├── analyse_dataset.ipynb ├── analyse_hyperparameters.py ├── analyse_model.ipynb ├── analysis_utils.py ├── baseline.py ├── cli_functions.py ├── config ├── grambow_green_dataset.yaml ├── grambow_green_model.yaml ├── rotated_sn2_reaction_dataset.yaml ├── rudorff_lilienfeld_e2_dataset.yaml ├── rudorff_lilienfeld_model.yaml └── rudorff_lilienfeld_sn2_dataset.yaml ├── figure1.py ├── figure1_pyridene.py ├── figure2.py ├── figure4.py ├── figure6.py ├── figure7.py ├── figure7_datagen.py ├── figure8.py ├── figure8_datagen.py ├── figure_utils.py ├── generate_input.py ├── learning_curve.py ├── model_functions.py ├── plot_params.py ├── train_reaction_model.py ├── training_curves.py └── utils.py /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/.gitattributes -------------------------------------------------------------------------------- /.github/workflows/main.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/.github/workflows/main.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/.gitignore -------------------------------------------------------------------------------- /.pre-commit-config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/.pre-commit-config.yaml -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/README.md -------------------------------------------------------------------------------- /datagen/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/README.md -------------------------------------------------------------------------------- /datagen/grambow_green/analyse_bond_breaking.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/analyse_bond_breaking.ipynb -------------------------------------------------------------------------------- /datagen/grambow_green/analyse_vibrations.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/analyse_vibrations.ipynb -------------------------------------------------------------------------------- /datagen/grambow_green/calculate_quantities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/calculate_quantities.py -------------------------------------------------------------------------------- /datagen/grambow_green/calculate_vibrations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/calculate_vibrations.py -------------------------------------------------------------------------------- /datagen/grambow_green/config/reproduce_paper_parameters.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/config/reproduce_paper_parameters.yaml -------------------------------------------------------------------------------- /datagen/grambow_green/config/spherical_only_parameters.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/config/spherical_only_parameters.yaml -------------------------------------------------------------------------------- /datagen/grambow_green/store_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/store_data.py -------------------------------------------------------------------------------- /datagen/grambow_green/tag_bond_breaking.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/grambow_green/tag_bond_breaking.py -------------------------------------------------------------------------------- /datagen/rotated_pyridene_molecules/calculate_quantities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_pyridene_molecules/calculate_quantities.py -------------------------------------------------------------------------------- /datagen/rotated_pyridene_molecules/store_structures.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_pyridene_molecules/store_structures.py -------------------------------------------------------------------------------- /datagen/rotated_sn2_reaction/analyse_dataset.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_sn2_reaction/analyse_dataset.ipynb -------------------------------------------------------------------------------- /datagen/rotated_sn2_reaction/calculate_quantities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_sn2_reaction/calculate_quantities.py -------------------------------------------------------------------------------- /datagen/rotated_sn2_reaction/config/reproduce_paper_parameters.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_sn2_reaction/config/reproduce_paper_parameters.yaml -------------------------------------------------------------------------------- /datagen/rotated_sn2_reaction/config/spherical_only_basis.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_sn2_reaction/config/spherical_only_basis.yaml -------------------------------------------------------------------------------- /datagen/rotated_sn2_reaction/store_structures.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_sn2_reaction/store_structures.py -------------------------------------------------------------------------------- /datagen/rotated_water_molecules/analyse_dataset.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_water_molecules/analyse_dataset.ipynb -------------------------------------------------------------------------------- /datagen/rotated_water_molecules/analyse_permutation.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_water_molecules/analyse_permutation.ipynb -------------------------------------------------------------------------------- /datagen/rotated_water_molecules/analyse_rotation.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_water_molecules/analyse_rotation.ipynb -------------------------------------------------------------------------------- /datagen/rotated_water_molecules/analyse_sph_rotation.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_water_molecules/analyse_sph_rotation.ipynb -------------------------------------------------------------------------------- /datagen/rotated_water_molecules/calculate_quantities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_water_molecules/calculate_quantities.py -------------------------------------------------------------------------------- /datagen/rotated_water_molecules/store_structures.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rotated_water_molecules/store_structures.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/analyse_vibrations.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/analyse_vibrations.ipynb -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/calculate_constrainedopt_endstates.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/calculate_constrainedopt_endstates.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/calculate_ffopt_endstates.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/calculate_ffopt_endstates.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/calculate_ffopt_ts.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/calculate_ffopt_ts.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/calculate_quantities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/calculate_quantities.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/calculate_sp_difficult_ts.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/calculate_sp_difficult_ts.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/calculate_vibrations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/calculate_vibrations.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/config/minimal_parameters.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/config/minimal_parameters.yaml -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/config/minimal_parameters_dft.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/config/minimal_parameters_dft.yaml -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/config/reproduce_paper_parameters.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/config/reproduce_paper_parameters.yaml -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/config/spherical_only_parameters.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/config/spherical_only_parameters.yaml -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/create_irc_folders.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/create_irc_folders.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/generate_endstates.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/generate_endstates.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/plot_params.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/plot_params.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/plot_sp_difficult_ts.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/plot_sp_difficult_ts.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/sensitivity_of_barrier.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/sensitivity_of_barrier.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/store_endstate_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/store_endstate_data.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/store_initial_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/store_initial_data.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/store_transition_state_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/store_transition_state_data.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/visualise_eigenmodes.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/visualise_eigenmodes.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/visualise_states_reaction.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/visualise_states_reaction.py -------------------------------------------------------------------------------- /datagen/rudorff_lilienfeld/visualize_difficult_transition_state.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/datagen/rudorff_lilienfeld/visualize_difficult_transition_state.py -------------------------------------------------------------------------------- /docs/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/docs/Makefile -------------------------------------------------------------------------------- /docs/make.bat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/docs/make.bat -------------------------------------------------------------------------------- /docs/source/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/docs/source/conf.py -------------------------------------------------------------------------------- /docs/source/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/docs/source/index.rst -------------------------------------------------------------------------------- /docs/source/predata/input.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/docs/source/predata/input.md -------------------------------------------------------------------------------- /docs/source/predata/matrices.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/docs/source/predata/matrices.md -------------------------------------------------------------------------------- /environment.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/environment.yml -------------------------------------------------------------------------------- /images/network.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/images/network.pdf -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/pyproject.toml -------------------------------------------------------------------------------- /requirements-docs.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/requirements-docs.txt -------------------------------------------------------------------------------- /requirements-plots.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/requirements-plots.txt -------------------------------------------------------------------------------- /requirements-test.txt: -------------------------------------------------------------------------------- 1 | pytest 2 | mongomock -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | e3nn 2 | wandb 3 | pyscf -------------------------------------------------------------------------------- /src/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/constants/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/constants/__init__.py -------------------------------------------------------------------------------- /src/coeffnet/constants/electronic_states.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/constants/electronic_states.py -------------------------------------------------------------------------------- /src/coeffnet/constants/orbitals.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/constants/orbitals.py -------------------------------------------------------------------------------- /src/coeffnet/data/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/data/_dtype.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/data/_dtype.py -------------------------------------------------------------------------------- /src/coeffnet/data/reaction.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/data/reaction.py -------------------------------------------------------------------------------- /src/coeffnet/datagen/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/datagen/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/datagen/utils.py -------------------------------------------------------------------------------- /src/coeffnet/dataset/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/dataset/reaction.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/dataset/reaction.py -------------------------------------------------------------------------------- /src/coeffnet/loss/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/loss/eigenvectors.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/loss/eigenvectors.py -------------------------------------------------------------------------------- /src/coeffnet/model/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/model/reaction.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/model/reaction.py -------------------------------------------------------------------------------- /src/coeffnet/postdata/transformations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/postdata/transformations.py -------------------------------------------------------------------------------- /src/coeffnet/postprocessing/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/postprocessing/transformations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/postprocessing/transformations.py -------------------------------------------------------------------------------- /src/coeffnet/predata/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/predata/__init__.py -------------------------------------------------------------------------------- /src/coeffnet/predata/cart_to_sph.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/predata/cart_to_sph.py -------------------------------------------------------------------------------- /src/coeffnet/predata/interpolator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/predata/interpolator.py -------------------------------------------------------------------------------- /src/coeffnet/predata/matrices.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/predata/matrices.py -------------------------------------------------------------------------------- /src/coeffnet/transforms/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/coeffnet/transforms/absolute.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/transforms/absolute.py -------------------------------------------------------------------------------- /src/coeffnet/transforms/rotations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/src/coeffnet/transforms/rotations.py -------------------------------------------------------------------------------- /tests/conftest.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/conftest.py -------------------------------------------------------------------------------- /tests/input/basis.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/input/basis.json -------------------------------------------------------------------------------- /tests/input/collection.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/input/collection.json -------------------------------------------------------------------------------- /tests/input/dataset.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/input/dataset.yaml -------------------------------------------------------------------------------- /tests/input/idx_to_euler_angles.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/input/idx_to_euler_angles.yaml -------------------------------------------------------------------------------- /tests/input/reaction_full_basis.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/input/reaction_full_basis.json -------------------------------------------------------------------------------- /tests/input/reaction_minimal_basis.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/input/reaction_minimal_basis.json -------------------------------------------------------------------------------- /tests/test_dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/test_dataset.py -------------------------------------------------------------------------------- /tests/test_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/test_model.py -------------------------------------------------------------------------------- /tests/test_predata.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/test_predata.py -------------------------------------------------------------------------------- /tests/test_transforms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/tests/test_transforms.py -------------------------------------------------------------------------------- /training/analyse_best_models.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/analyse_best_models.ipynb -------------------------------------------------------------------------------- /training/analyse_dataset.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/analyse_dataset.ipynb -------------------------------------------------------------------------------- /training/analyse_hyperparameters.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/analyse_hyperparameters.py -------------------------------------------------------------------------------- /training/analyse_model.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/analyse_model.ipynb -------------------------------------------------------------------------------- /training/analysis_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/analysis_utils.py -------------------------------------------------------------------------------- /training/baseline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/baseline.py -------------------------------------------------------------------------------- /training/cli_functions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/cli_functions.py -------------------------------------------------------------------------------- /training/config/grambow_green_dataset.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/config/grambow_green_dataset.yaml -------------------------------------------------------------------------------- /training/config/grambow_green_model.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/config/grambow_green_model.yaml -------------------------------------------------------------------------------- /training/config/rotated_sn2_reaction_dataset.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/config/rotated_sn2_reaction_dataset.yaml -------------------------------------------------------------------------------- /training/config/rudorff_lilienfeld_e2_dataset.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/config/rudorff_lilienfeld_e2_dataset.yaml -------------------------------------------------------------------------------- /training/config/rudorff_lilienfeld_model.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/config/rudorff_lilienfeld_model.yaml -------------------------------------------------------------------------------- /training/config/rudorff_lilienfeld_sn2_dataset.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/config/rudorff_lilienfeld_sn2_dataset.yaml -------------------------------------------------------------------------------- /training/figure1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure1.py -------------------------------------------------------------------------------- /training/figure1_pyridene.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure1_pyridene.py -------------------------------------------------------------------------------- /training/figure2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure2.py -------------------------------------------------------------------------------- /training/figure4.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure4.py -------------------------------------------------------------------------------- /training/figure6.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure6.py -------------------------------------------------------------------------------- /training/figure7.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure7.py -------------------------------------------------------------------------------- /training/figure7_datagen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure7_datagen.py -------------------------------------------------------------------------------- /training/figure8.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure8.py -------------------------------------------------------------------------------- /training/figure8_datagen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure8_datagen.py -------------------------------------------------------------------------------- /training/figure_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/figure_utils.py -------------------------------------------------------------------------------- /training/generate_input.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/generate_input.py -------------------------------------------------------------------------------- /training/learning_curve.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/learning_curve.py -------------------------------------------------------------------------------- /training/model_functions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/model_functions.py -------------------------------------------------------------------------------- /training/plot_params.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/plot_params.py -------------------------------------------------------------------------------- /training/train_reaction_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/train_reaction_model.py -------------------------------------------------------------------------------- /training/training_curves.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/training_curves.py -------------------------------------------------------------------------------- /training/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sudarshanv01/coeffnet/HEAD/training/utils.py --------------------------------------------------------------------------------