A single LLM-based agent can autonomously select potentials, author and repair LAMMPS input scripts, and reproduce LAVA's aluminum MD results for several standard properties.
A new investigation of copper's role in enhancing Al–Cu interconnect electromigration resistance from an atomistic view
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An Agentic Orchestration of Atomistic Simulations
A single LLM-based agent can autonomously select potentials, author and repair LAMMPS input scripts, and reproduce LAVA's aluminum MD results for several standard properties.