LLM syntax accuracy for LAMMPS scripts improved to 91% parser pass rate, yet only 1/80 scripts were scientifically correct on the hardest prompt; an agentic verification skill raised success to 5/6.
Lammps-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales.Computer Physics Communications, 271:108171
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Evaluating LLM-generated code for domain-specific languages: molecular dynamics with LAMMPS
LLM syntax accuracy for LAMMPS scripts improved to 91% parser pass rate, yet only 1/80 scripts were scientifically correct on the hardest prompt; an agentic verification skill raised success to 5/6.