Table 7 Comparison of RF model accuracies across five-fold nested cross-validation test sets.

From: A Quantum-Chemical Bonding Database for Solid-State Materials

Model

MAE

Max Errors

RMSE

R2

RF-SCM/MagPie

68.047 ( ± 7.502)

1208.329 ( ± 380.017)

149.611 ( ± 19.762)

0.905 ( ± 0.027)

RF-SCM/MagPie/LOBSTER

49.885 ( ± 1.941)

866.373 ( ± 335.674)

100.893 ( ± 9.160)

0.957 ( ± 0.012)

  1. The numbers in the parenthesis depict the standard deviation of the metrics and are given in cm−1 for MAE, Max Errors, and RMSE. (MAE: Mean absolute error, RMSE: Root mean square errors, R2: coefficient of determination).
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