DFT-Agent Bench: Scaffold Effects and Execution Provenance in Autonomous DFT

Shijie Liu, Jin Yang, Weilin Wan, Jingtao Han, Jia LI +1

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, and elastic-tensor pipelines over multiple material tiers. Each task carries a QE-derived ground truth with public-reference cross-checks where available, and a provenance audit checks whether the required QE execution contract was met. Under one execution harness, we compare a near-bare ReAct baseline with a bundled v5.1 scaffold on two models. The complete scaffold improves bands+DOS by +0.08/+0.11 and d-electron vc-relax by +0.17 on both models, while high-scoring relaxation and equation-of-state cells leave little room for improvement. The elastic result is model-dependent (0.18 to 0.40 for deepseek-v4-pro and 0.62 to 0.59 for claude-opus-4-8). A fixed 100-task analysis with retrieval disabled supports the aggregate pattern: the fully frozen DeepSeek comparison gains +0.17, while the Opus comparison gains +0.10 against a historical pool baseline (p < 0.001). The provenance gate catches incomplete or unmarked…