Agent-E2MD: Autonomous Translation of Interatomic Potential Equations into Physically Validated Pair Styles for Molecular Dynamics in LAMMPS

Bilvin Varughese, Orcun Yildiz, Aditya Koneru +3

Interatomic potentials underpin MD and govern predictive atomistic-model fidelity for metals, semiconductors, oxides, liquids, and reactive systems. A potential has limited practic…