Pre-registered validation of an ML Na-cathode voltage screen yields 0.67 V MAE against experiment, with Materials Project PBE+U references 0.54 V low and voltage-dependent residuals preventing calibration, leading to retirement of the screen.
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cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
First-principles study concludes trigonal selenium is defect-tolerant as SRH recombination rates remain low due to large lattice relaxations and energy releases despite deep defect levels.
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Computational references are not experiments: pre-registered validation of machine-learned sodium-cathode voltages
Pre-registered validation of an ML Na-cathode voltage screen yields 0.67 V MAE against experiment, with Materials Project PBE+U references 0.54 V low and voltage-dependent residuals preventing calibration, leading to retirement of the screen.
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Defect Tolerance in Trigonal Selenium Photovoltaics
First-principles study concludes trigonal selenium is defect-tolerant as SRH recombination rates remain low due to large lattice relaxations and energy releases despite deep defect levels.