PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers
PolyJarvis is a platform in which a planning agent produces a validated run plan that deterministic stage scripts execute through established simulation toolkits, Enhanced Monte Carlo for system construction and LAMMPS for molecular dynamics, exposed as Model Context Protocol (MCP) servers.
Alexander Zhao, Achuth Chandrasekhar, A. Farimani
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