Table 1 Mean absolute errors (MAEs) of energy and force predictions for fitted MTPs of five lithium ionic conductors.

From: Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration

Materials

levmax

MAEs in energy (eV atom−1)

MAEs in force (eV Å−1)

Training

Test

Training

Test

Li7P3S11

10

3.86 (1.79)

3.81 (2.07)

0.12 (0.09)

0.11 (0.09)

Li10GeP2S12

12

2.50

2.26

0.07

0.07

β-Li3PS4

18

2.00

2.00

0.07

0.07

Li3ErCl6

10

2.67

2.64

0.05

0.05

Li3YBr6

18

1.02

1.05

0.05

0.05

  1. Values in brackets for Li7P3S11 are listed for comparison, which are referred from the previous work predicted by MTPs27.
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