INCARBench: A Benchmark for Scientific Configuration in VASP INCAR by Large Language Models

arXiv:2606.23571v2 Announce Type: cross Abstract: Large language models (LLMs) are increasingly being integrated into first-principles computational workflows, yet their ability to configure scientific calculations remains poorly understood. Here, we introduce INCARBench, a benchmark for evaluating LLMs on input configuration for the Vienna Ab initio Simulation Package (VASP) through both configuration generation and repair tasks. Evaluating 19 model configurations reveals substantial capability differences among current frontier models. While several models achieve high semantic and policy ac

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