MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals

Adam Lahouari, Shen Ai, Jihye Han +16

We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for ni…