Garden's Almanac of Matter Models

molecules

Small-molecule/Protein Interaction Chemical Energies

Eastman, Pande et al. (OpenMM) · 2023

Constitution

Full nameSmall-molecule/Protein Interaction Chemical Energies
CuratorEastman, Pande et al. (OpenMM)
Size~1.1M conformations; small drug-like molecules, dipeptides, ions, ligand-binding poses
DFT levelωB97M-D3(BJ) / def2-TZVPPD
Released2023
LicenseMIT
DOIhttps://doi.org/10.1038/s41597-022-01882-6
Primary paperEastman et al., SPICE: A Dataset for Training Machine Learning Potentials, Sci. Data 10:11 (2023).

Models trained on SPICE

Model
MACE-OFF23