An open database of fine-tuned MACE MLIPs for nine molecular crystals is released with mean energy MAE of 0.141 kJ/mol/atom, force MAE of 0.648 kJ/mol/Angstrom, and MD validation of dynamical stability.
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MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals
An open database of fine-tuned MACE MLIPs for nine molecular crystals is released with mean energy MAE of 0.141 kJ/mol/atom, force MAE of 0.648 kJ/mol/Angstrom, and MD validation of dynamical stability.