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.
Sim2Ls: FAIR simulation workflows and data.PLoS ONE, 17(3 March):1–14
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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.