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Table 1 The R2 and mean absolute error (MAE) values for the prediction of the quantities EG, Ef, KVHR, S, CV, \({\varvec{\varepsilon}}\)eff, MOF bandgap for the QMOF structures and the total energy for amorphized C8 crystals (potential energy surface, PES).

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

Property

Dataset size

R2

MAE

EG

65,899

0.89

0.22

Ef

65,899

0.97

0.11

KVHR

13,147

0.86

16

S

1,521

0.85

23

CV

1,521

0.85

13

\({\varvec{\varepsilon}}\)eff

1,521

0.66

3.2

MOF bandgap

20,425

0.86

0.31

PES for C8 crystals

5,000

0.81

0.14

  1. The MAE values for EG, Ef and MOF bandgaps are in eV, for KVHR it is in GPa, for S and CV in meV/atom/K and for the PES for C8 crystals is eV/atom