AI RESEARCH
MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals
arXiv CS.LG
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ArXi:2604.13897v1 Announce Type: new 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 nine molecular crystal systems -- Benzamide, Benzoic acid, Coumarin, Durene, Isonicotinamide, Niacinamide, Nicotinamide, Pyrazinamide, and Resorcinol -- developed using the Automated Machine Learning Pipeline (AMLP), which streamlines the entire MLIP development workflow, from reference data generation to model.