An LLM-driven agent with predefined VASP workflows and parameter-checking tools completes DFT simulation tasks more reliably and accurately than standalone LLMs, with a new 80-task benchmark.
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VASP Agent: An Agentic Framework for Autonomous First-principles Calculations
An LLM-driven agent with predefined VASP workflows and parameter-checking tools completes DFT simulation tasks more reliably and accurately than standalone LLMs, with a new 80-task benchmark.