ANI-1x (QCArchive View Formatted)
The MolSSI QCArchive Team · Zenodo (CERN European Organization for Nuclear Research) · 2020
Data curated by the QCArchive team, originally sourced A. Roitberg The ANI-1x data set is comprised of 5 million density functional theory calculations of quantum mechanical properties such as energies, atomic forces, multipole moments, atomic charges on molecules constructed from C, H, N, and O atoms.