A multi-fidelity screening of 56 quinary HE-MBenes identifies 45 thermodynamically stable candidates and evaluates their CO2-to-CO pathway using DFT, MLIP, and AIMD.
Machine-Learning-Accelerated Density Functional Theory Screening of
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Multi-Fidelity Computational Screening of High-Entropy MBenes for CO$_2$ Electroreduction
A multi-fidelity screening of 56 quinary HE-MBenes identifies 45 thermodynamically stable candidates and evaluates their CO2-to-CO pathway using DFT, MLIP, and AIMD.