Table 1 Model and benchmark test performance in terms of Pearson’s correlation coefficients

From: Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

per-site property

per-site CGCNN

per-site PAINN

per-site CrabNET

bond-valence method

element average in dataset

Metal d-band center

0.952

0.939

0.827

0.722

0.515

O 2p-band center

0.969

0.962

0.836

0.588

--

magnetic moment

0.950

0.947

0.907

--

0.874

phonon band center

0.940

0.962

0.983

0.934

0.918

Bader charge

0.997

0.994

0.995

0.821

0.946

  1. For magnetic moment, only magnetic atoms (with moments greater than 0.5 μB) are considered and included in the test set statistics. The best performing model is highlighted in bold for each property. A correlation coefficient for O 2p-band center element average was not computed as it is not defined for comparison against a single value. The bond-valence method for magnetic moment is not reported, as the parameters were unable to be fit without high error.
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