Table 2 Test results on Carbon

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

 

GAP7

DP7

MTP7

REANN7

NEP7

NequIP (l = 1)

NequIP (l = 2)

NequIP (l = 3)

HotPP (153k para)

HotPP (602k para)

E

46

44

35

31

42

67

23

17

22

16

F

1100

800

630

640

690

746

507

431

439

395

W

-

170

200

-

160

-

-

-

64

56

  1. E, F, and W are RMSE of energy, forces, and virial in meV/atom, meV/Å, and meV/atom respectively. For MTP, REANN, and NEP, we only show the models that can deliver the best results (se2+se3 for DP, 5 Å cutoff for MTP, 4 Å cutoff for MTP, and 4.2 Å cutoff for NEP). More details of training parameters can be found in Fan’s previous work7.
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