Published May 29, 2024
| Version v1
Dataset
Open
DFT torsiondrive data for: MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules
Creators
-
1.
University of Cambridge
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2.
Newcastle University
Description
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.
Files
biaryl_minimal.zip
Files
(77.0 MB)
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