Table 4 Performance of Cartesian atomic cluster expansion (CACE) short-range (CACE-SR) and CACE long-range (CACE-LR) on the validation and test sets of the 12 polar dipeptides

From: Machine learning of charges and long-range interactions from energies and forces

 

CACE-SR

CACE-LR

CACE-SR

CACE-LR

 

Val

Val

Test

Test

E

1.97

1.29

2.35

1.88

F

58.82

53.15

72.43

61.13

  1. Errors are reported via root mean square error (RMSE) in meV/atom for energy (E) and in meV/Å for forces (F).
Back to article page