├── .github ├── CODEOWNERS ├── CODE_OF_CONDUCT.md ├── PULL_REQUEST_TEMPLATE.md ├── SECURITY.md └── workflows │ ├── code-check.yml │ ├── doc.yml │ ├── pre-commit-ci.yml │ ├── release.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .project-root ├── LICENSE ├── README.md ├── docs ├── API │ ├── basedataset.md │ ├── datasets │ │ ├── 3bpa.md │ │ ├── alchemy.md │ │ ├── ani.md │ │ ├── comp6.md │ │ ├── des.md │ │ ├── gdml.md │ │ ├── geom.md │ │ ├── iso_17.md │ │ ├── l7.md │ │ ├── maceoff.md │ │ ├── md22.md │ │ ├── metcalf.md │ │ ├── molecule3d.md │ │ ├── multixcqm9.md │ │ ├── nabladft.md │ │ ├── orbnet_denali.md │ │ ├── pcqm.md │ │ ├── proteinfragments.md │ │ ├── qm1b.md │ │ ├── qm7x.md │ │ ├── qmugs.md │ │ ├── qmx.md │ │ ├── revmd17.md │ │ ├── sn2_rxn.md │ │ ├── solvated_peptides.md │ │ ├── spice.md │ │ ├── splinter.md │ │ ├── tmqm.md │ │ ├── transition1x.md │ │ ├── vqm24.md │ │ ├── waterclusters.md │ │ ├── waterclusters3_30.md │ │ └── x40.md │ ├── e0_dispatcher.md │ ├── formats.md │ ├── methods.md │ ├── properties.md │ ├── regressor.md │ ├── statistics.md │ ├── units.md │ └── utils.md ├── assets │ ├── StorageView.png │ ├── logo-title.png │ └── qdc_logo.png ├── cli.md ├── contribute.md ├── css │ ├── custom-openqdc.css │ └── custom.css ├── data_storage.md ├── dataset_upload.md ├── datasets.md ├── index.md ├── licensing.md ├── normalization_e0s.md ├── tutorials │ └── usage.ipynb └── usage.md ├── env.yml ├── mkdocs.yml ├── openqdc ├── __init__.py ├── _version.py ├── cli.py ├── datasets │ ├── __init__.py │ ├── base.py │ ├── energies.py │ ├── interaction │ │ ├── __init__.py │ │ ├── _utils.py │ │ ├── base.py │ │ ├── des.py │ │ ├── dummy.py │ │ ├── l7.py │ │ ├── metcalf.py │ │ ├── splinter.py │ │ └── x40.py │ ├── io.py │ ├── potential │ │ ├── __init__.py │ │ ├── alchemy.py │ │ ├── ani.py │ │ ├── bpa.py │ │ ├── comp6.py │ │ ├── dummy.py │ │ ├── gdml.py │ │ ├── geom.py │ │ ├── iso_17.py │ │ ├── maceoff.py │ │ ├── md22.py │ │ ├── molecule3d.py │ │ ├── multixcqm9.py │ │ ├── nabladft.py │ │ ├── orbnet_denali.py │ │ ├── pcqm.py │ │ ├── proteinfragments.py │ │ ├── qm1b.py │ │ ├── qm7x.py │ │ ├── qmugs.py │ │ ├── qmx.py │ │ ├── revmd17.py │ │ ├── sn2_rxn.py │ │ ├── solvated_peptides.py │ │ ├── spice.py │ │ ├── tmqm.py │ │ ├── transition1x.py │ │ ├── vqm24.py │ │ ├── waterclusters.py │ │ └── waterclusters3_30.py │ ├── properties.py │ ├── statistics.py │ └── structure.py ├── methods │ ├── __init__.py │ ├── atom_energies.py │ ├── atom_energies.txt │ └── enums.py ├── raws │ └── pubchemqc.py └── utils │ ├── __init__.py │ ├── constants.py │ ├── descriptors.py │ ├── download_api.py │ ├── exceptions.py │ ├── io.py │ ├── molecule.py │ ├── package_utils.py │ ├── regressor.py │ └── units.py ├── pyproject.toml ├── pytest.ini └── tests ├── __init__.py ├── files └── predefineddataset │ └── preprocessed │ ├── atomic_inputs.mmap │ ├── energies.mmap │ ├── forces.mmap │ ├── forcescalculatorstats.pkl │ ├── formationenergystats_formation.pkl │ ├── 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