ANI-1 (QCArchive View Formatted)
The MolSSI QCArchive Team · Zenodo (CERN European Organization for Nuclear Research) · 2019
Data curated by the QCArchive team, originally sourced from github.com/isayev/ANI1_dataset. Off-equilibrium conformations and energies of 57,462 organic molecules with up to 8 heavy atoms. Molecules are sampled from the GDB-11 dataset. Configurations are generated with normal mode sampling, evaluated at the ωB97x/6–31G(d) level of theory. All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.