PHREEQC-MCQ-200: A Diagnostic Benchmark for Tool-Augmented Scientific Simulator Agents

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arXiv:2607.00436v1 Announce Type: new Abstract: Large language model agents are increasingly connected to scientific software, yet it remains unclear when tool access makes scientific computation more reliable rather than merely more complex. We introduce PHREEQC-MCQ-200, a benchmark for evaluating tool-augmented agents on deterministic aqueous-geochemistry simulations. The benchmark contains 200 multiple-choice questions derived from 21 validated PHREEQC scenarios, requiring agents to construc