Table 1 Accuracy analysis

From: Automated design of hybrid halide perovskite monolayers for band gap engineering

 

SOC

w/o

w/

Metal

Method

MAE (eV)

ME (eV)

MAPE

MPE

MAE (eV)

ME (eV)

MAPE

MPE

Pb

PBE

0.30

−0.30

0.10

−0.10

0.96

−0.96

0.36

−0.36

 

HLE16

0.60

0.60

0.24

0.24

0.35

−0.35

0.13

−0.13

 

LMBJ

0.36

0.21

0.15

0.11

0.31

−0.31

0.12

−0.12

 

PBE-1/2

0.59

0.48

0.24

0.21

0.40

−0.25

0.14

−0.07

Sn

PBE

0.98

−0.98

0.44

−0.44

1.16

−1.16

0.52

−0.52

 

HLE16

0.23

−0.23

0.10

−0.10

0.48

−0.48

0.22

−0.22

 

LMBJ

0.42

−0.42

0.20

−0.20

0.75

−0.75

0.35

−0.35

 

PBE-1/2

0.13

0.11

0.06

0.06

0.14

−0.14

0.06

−0.06

  1. The error between the calculated band gaps and the experimental band gaps. Values in bold denote the smallest error among all methods.
Back to article page