DFT-Agent Bench: Scaffold Effects and Execution Provenance in Autonomous DFT
arXiv:2611.10629v1 Announce Type: new Abstract: Large language models are increasingly deployed as autonomous agents for first-principles materials simulation. We report empirical findings from DFT-Agent Bench, a benchmark of 200+ Quantum ESPRESSO tasks spanning relaxation, electronic structure, equation-of-state,…
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