Kristof T. Schütt,
Michael Gastegger,
Alexandre Tkatchenko,
Klaus-Robert Müller,
Reinhard J. Maurer,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA.