Pietro Vidossich

Torsionator: Dihedral Parameterization and Conformer Search Made Easy

Abstract Neural network potentials (NNPs), trained on quantum mechanical (QM) data, can deliver near QM-level accuracy while being much faster than QM calculations. In this work, we introduce a new software tool, Torsionator, which currently supports MACE, OBIWAN, and UMA NNPs fo...