Agent-E2MD: Autonomous Translation of Interatomic Potential Equations into Physically Validated Pair Styles for Molecular Dynamics in LAMMPS
Agent-E2MD is introduced, a knowledge-guided agentic workflow that translates user-specified interatomic models into executable LAMMPS pair styles and demonstrates that the software architecture for an interatomic potential can be inferred from its physical and mathematical structure.
Bilvin Varughese, Orcun Yildiz, Aditya Koneru et al.
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