A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch

Standard density functional theory (DFT) routinely misclassifies the electronic ground state of correlated and structurally complex compounds, predicting metallic behaviour for materials that experiments report as semiconductors. Each such mismatch encodes a specific non-ideality -- magnetic ordering, electron correlation, an alternative polymorph, or a defect -- that the calculation excluded, but extracting that signal at scale has remained a manual exercise. Here we introduce XDFT, a closed-lo

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ethics.ai (29 April 2026), “A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch,” evidence record 5215, https://ethics.ai/record/5215 (originally published by arXiv).

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