A DFT plus interpretable machine learning workflow predicts formate adsorption energies at metal-oxide interfaces with about 0.17 eV RMSE, identifying work function and oxygen content as key descriptors.
Guil-López , author N
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Interpretable machine learned predictions of adsorption energies at the metal--oxide interface
A DFT plus interpretable machine learning workflow predicts formate adsorption energies at metal-oxide interfaces with about 0.17 eV RMSE, identifying work function and oxygen content as key descriptors.