.gitignore
.readthedocs.yaml
LICENSE
README.md
pyproject.toml
.github/workflows/pylint.yaml
.github/workflows/pypi.yaml
.github/workflows/unittest.yaml
docs/Makefile
docs/make.bat
docs/requirements.txt
docs/source/api.rst
docs/source/changelog.rst
docs/source/cli.rst
docs/source/conf.py
docs/source/index.rst
docs/source/installation.rst
docs/source/sg_execution_times.rst
docs/source/tutorial.rst
docs/source/_autosummary/aidsorb.data.rst
docs/source/_autosummary/aidsorb.datamodules.rst
docs/source/_autosummary/aidsorb.litmodels.rst
docs/source/_autosummary/aidsorb.models.rst
docs/source/_autosummary/aidsorb.modules.rst
docs/source/_autosummary/aidsorb.transforms.rst
docs/source/_autosummary/aidsorb.utils.rst
docs/source/_autosummary/aidsorb.visualize.rst
docs/source/_templates/module.rst
docs/source/api/aidsorb.litmodels.PointLit.configure_optimizers.examples
docs/source/api/aidsorb.litmodels.PointLit.examples
docs/source/api/aidsorb.litmodels.PointLit.forward.examples
docs/source/api/aidsorb.litmodels.PointLit.on_test_epoch_end.examples
docs/source/api/aidsorb.litmodels.PointLit.on_train_epoch_end.examples
docs/source/api/aidsorb.litmodels.PointLit.on_validation_epoch_end.examples
docs/source/api/aidsorb.litmodels.PointLit.predict_step.examples
docs/source/api/aidsorb.litmodels.PointLit.test_step.examples
docs/source/api/aidsorb.litmodels.PointLit.training_step.examples
docs/source/api/aidsorb.litmodels.PointLit.validation_step.examples
docs/source/api/aidsorb.litmodels.examples
docs/source/api/aidsorb.models.PointNet.examples
docs/source/api/aidsorb.models.PointNet.forward.examples
docs/source/api/aidsorb.models.examples
docs/source/examples/IRMOF-1.xyz
docs/source/examples/README.rst
docs/source/examples/config.yaml
docs/source/examples/labels.csv
docs/source/examples/plot_pcd.py
docs/source/examples/resume.py
docs/source/images/Cu-BTC.gif
docs/source/images/IRMOF-1.gif
docs/source/images/UiO-66.gif
docs/source/images/aidsorb_logo_dark.svg
docs/source/images/aidsorb_logo_inkscape.svg
docs/source/images/aidsorb_logo_light.svg
docs/source/images/pcd.gif
docs/source/images/pcd_plotly.html
src/aidsorb/__init__.py
src/aidsorb/_cli.py
src/aidsorb/_internal.py
src/aidsorb/data.py
src/aidsorb/datamodules.py
src/aidsorb/litmodels.py
src/aidsorb/models.py
src/aidsorb/modules.py
src/aidsorb/transforms.py
src/aidsorb/utils.py
src/aidsorb/visualize.py
src/aidsorb.egg-info/PKG-INFO
src/aidsorb.egg-info/SOURCES.txt
src/aidsorb.egg-info/dependency_links.txt
src/aidsorb.egg-info/entry_points.txt
src/aidsorb.egg-info/requires.txt
src/aidsorb.egg-info/top_level.txt
src/aidsorb/pkg_data/README.md
src/aidsorb/pkg_data/periodic_table.csv
tests/__init__.py
tests/test__cli.py
tests/test_data.py
tests/test_datamodules.py
tests/test_litmodels.py
tests/test_models.py
tests/test_modules.py
tests/test_transforms.py
tests/test_utils.py
tests/test_visualize.py
tests/dummy/H2O.xyz
tests/dummy/config_example.yaml
tests/dummy/toy_dataset.csv
tests/structures/COF-5.cif
tests/structures/Cu-BTC.cif
tests/structures/IRMOF-1.xyz
tests/structures/ZIF-1.cif
tests/structures/ZnMOF-74.cif
tests/structures/ala_phe_ala.pdb