DFT torsiondrive data for: MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules

MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules Dávid Péter Kovács, J. Harry Moore, Nicholas J. Browning, Ilyes Batatia, Joshua T. Horton, Venkat Kapil, William C. Witt, Ioan-Bogdan Magdău, Daniel J. Cole, Gábor Csányi https://doi.org/10.48550/arXiv.2312.15211 Supporting data including raw outputs from SPICE consistent torsion drives on the TorsionNet500 and OpenFF Biaryl datasets and HDF5 versions formated to be consistent with the rest of the SPICE dataset. See the SPICE release for more details.