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Table 2 The R2 and mean absolute error (MAE) values for the prediction of the PBE bandgap (EPBE), the HSE bandgap with (\({E}_{HSE}^{PBE}\)) and without (EHSE) using the PBE bandgap as a feature, the GW bandgap with (\({E}_{GW}^{PBE}\)) and without (EGW) using the PBE bandgap as a feature, and the exciton binding energy Eb.

From: Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors

Property

Dataset size

R2

MAE

EPBE

1302

0.90

0.16

\({E}_{HSE}^{PBE}\)

1302

0.95

0.23

EHSE

1302

0.86

0.37

\({E}_{GW}^{PBE}\)

357

0.98

0.26

EGW

357

0.93

0.37

Eb

373

0.89

0.18

  1. The MAE values are in eV