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Molecules generated with G-SchNet (QCArchive View Formatted)

The MolSSI QCArchive Team (Molecular Sciences Software Institute)

Figshare

DOI: 10.5281/zenodo.3538275 (Materials Science)

Licence : CC BY

Résumé : Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecules (not in QM9) generated by G-SchNet, trained on QM9. Geometries are relaxed at the B3LYP/6-31G(2d,p) level of theory. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.

Publié le 11 Nov. 2019