DFT torsiondrive data for: MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules
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https://zenodo.org/record/11385283
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资源简介：
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.
创建时间：
2024-05-29
