.gitignore
.pre-commit-config.yaml
.project-root
LICENSE
README.md
env.yml
mkdocs.yml
pyproject.toml
pytest.ini
.github/CODEOWNERS
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.github/PULL_REQUEST_TEMPLATE.md
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.github/workflows/code-check.yml
.github/workflows/doc.yml
.github/workflows/pre-commit-ci.yml
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docs/cli.md
docs/contribute.md
docs/data_storage.md
docs/dataset_upload.md
docs/datasets.md
docs/index.md
docs/licensing.md
docs/normalization_e0s.md
docs/usage.md
docs/API/basedataset.md
docs/API/e0_dispatcher.md
docs/API/formats.md
docs/API/methods.md
docs/API/properties.md
docs/API/regressor.md
docs/API/statistics.md
docs/API/units.md
docs/API/utils.md
docs/API/datasets/alchemy.md
docs/API/datasets/ani.md
docs/API/datasets/comp6.md
docs/API/datasets/des.md
docs/API/datasets/gdml.md
docs/API/datasets/geom.md
docs/API/datasets/iso_17.md
docs/API/datasets/l7.md
docs/API/datasets/md22.md
docs/API/datasets/metcalf.md
docs/API/datasets/molecule3d.md
docs/API/datasets/multixcqm9.md
docs/API/datasets/nabladft.md
docs/API/datasets/orbnet_denali.md
docs/API/datasets/pcqm.md
docs/API/datasets/proteinfragments.md
docs/API/datasets/qm1b.md
docs/API/datasets/qm7x.md
docs/API/datasets/qmugs.md
docs/API/datasets/qmx.md
docs/API/datasets/revmd17.md
docs/API/datasets/sn2_rxn.md
docs/API/datasets/solvated_peptides.md
docs/API/datasets/spice.md
docs/API/datasets/splinter.md
docs/API/datasets/tmqm.md
docs/API/datasets/transition1x.md
docs/API/datasets/vqm24.md
docs/API/datasets/waterclusters.md
docs/API/datasets/waterclusters3_30.md
docs/API/datasets/x40.md
docs/assets/StorageView.png
docs/assets/qdc_logo.png
docs/css/custom-openqdc.css
docs/css/custom.css
docs/tutorials/usage.ipynb
openqdc/__init__.py
openqdc/_version.py
openqdc/cli.py
openqdc.egg-info/PKG-INFO
openqdc.egg-info/SOURCES.txt
openqdc.egg-info/dependency_links.txt
openqdc.egg-info/entry_points.txt
openqdc.egg-info/requires.txt
openqdc.egg-info/top_level.txt
openqdc/datasets/__init__.py
openqdc/datasets/base.py
openqdc/datasets/energies.py
openqdc/datasets/io.py
openqdc/datasets/properties.py
openqdc/datasets/statistics.py
openqdc/datasets/structure.py
openqdc/datasets/interaction/__init__.py
openqdc/datasets/interaction/_utils.py
openqdc/datasets/interaction/base.py
openqdc/datasets/interaction/des.py
openqdc/datasets/interaction/dummy.py
openqdc/datasets/interaction/l7.py
openqdc/datasets/interaction/metcalf.py
openqdc/datasets/interaction/splinter.py
openqdc/datasets/interaction/x40.py
openqdc/datasets/potential/__init__.py
openqdc/datasets/potential/alchemy.py
openqdc/datasets/potential/ani.py
openqdc/datasets/potential/comp6.py
openqdc/datasets/potential/dummy.py
openqdc/datasets/potential/gdml.py
openqdc/datasets/potential/geom.py
openqdc/datasets/potential/iso_17.py
openqdc/datasets/potential/md22.py
openqdc/datasets/potential/molecule3d.py
openqdc/datasets/potential/multixcqm9.py
openqdc/datasets/potential/nabladft.py
openqdc/datasets/potential/orbnet_denali.py
openqdc/datasets/potential/pcqm.py
openqdc/datasets/potential/proteinfragments.py
openqdc/datasets/potential/qm1b.py
openqdc/datasets/potential/qm7x.py
openqdc/datasets/potential/qmugs.py
openqdc/datasets/potential/qmx.py
openqdc/datasets/potential/revmd17.py
openqdc/datasets/potential/sn2_rxn.py
openqdc/datasets/potential/solvated_peptides.py
openqdc/datasets/potential/spice.py
openqdc/datasets/potential/tmqm.py
openqdc/datasets/potential/transition1x.py
openqdc/datasets/potential/vqm24.py
openqdc/datasets/potential/waterclusters.py
openqdc/datasets/potential/waterclusters3_30.py
openqdc/methods/__init__.py
openqdc/methods/atom_energies.py
openqdc/methods/atom_energies.txt
openqdc/methods/enums.py
openqdc/raws/pubchemqc.py
openqdc/utils/__init__.py
openqdc/utils/constants.py
openqdc/utils/descriptors.py
openqdc/utils/download_api.py
openqdc/utils/exceptions.py
openqdc/utils/io.py
openqdc/utils/molecule.py
openqdc/utils/package_utils.py
openqdc/utils/regressor.py
openqdc/utils/units.py
tests/__init__.py
tests/test_base.py
tests/test_cli.py
tests/test_dataset.py
tests/test_descriptors.py
tests/test_download.py
tests/test_dummy.py
tests/test_energies.py
tests/test_filedataset.py
tests/test_import.py
tests/test_regressor.py
tests/files/predefineddataset/preprocessed/atomic_inputs.mmap
tests/files/predefineddataset/preprocessed/energies.mmap
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tests/files/predefineddataset/preprocessed/formationenergystats_formation.pkl
tests/files/predefineddataset/preprocessed/peratomformationenergystats_formation.pkl
tests/files/predefineddataset/preprocessed/position_idx_range.mmap
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tests/files/predefineddataset/preprocessed/totalenergystats.pkl