GDML (QCArchive View Formatted)
The MolSSI QCArchive Team · Zenodo (CERN European Organization for Nuclear Research) · 2019
Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics trajectories of small molecules: benzene, uracil, naphthalene, aspirin, salicylic acid malonaldehyde, ethanol, toluene, paracetamol, azobenzene, aspirin, toluene, and ethanol. Four levels of theory are available: PBE-TS, CCSD/cc-pVDZ, CCSD(T)/cc-pVDZ, and CCSD(T)/cc-pVTZ. Trajectories at the DFT level contain 105-106 geometries. Trajectories at the wavefunction level contain 103 geometries. All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.