Jonathan Vandermause,
Yu Xie,
Jin Soo Lim,
Cameron J. Owen,
Boris Kozinsky,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software.