Table 3 Comparison the results obtained by SA-GPR, T-EANN, REANN and HotPP in different water systems

From: E(n)-Equivariant cartesian tensor message passing interatomic potential

 

SA-GPR41

T-EANN42

REANN43

HotPP

H2O

~0.11

0.02

0.05

0.02

~0.02/0.12

0.02

0.06

0.05

(H2O)2

~5.3

6.6

3.0

2.36

~6.4/7.8

4.2

1.6

0.99

H5O2+

~2.4

1.3

0.4

0.15

~3.8/0.97

0.3

0.1

0.09

Liquid water

-

16

15

0.70

~5.8/19

2.2

2.1

0.48

  1. In each system, the first line represents the relative root mean square error (RMSE) of the dipole moment, while the second line indicates the relative RMSE of the polarizability tensor. For SA-GPR, isotropic and anisotropic terms are learned separately, and the values of liquid water are used for the qualitative comparison only as mentioned in the work of REANN43.
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