Table 1 Root mean square errors (RMSE) in units of meV/atom, meV/Å, and me, for CELLI applied to strictly local Allegro model in comparison to the baseline Allegro model and the previous local descriptor methods 4G3, LRSR13, and CACE-LR30 modeling long-range interactions

From: Learning non-local molecular interactions via equivariant local representations and charge equilibration

 

Allegro

HDNN

CACE-LR30

 

CELLI

CELLI (\({J}^{{\mathcal{R}}}\))

Baseline

4G3

LRSR13

 

Carbon chains

Energy U

0.599

0.609

0.772

1.194

1.17

0.73

Force F

31.00

32.31

49.18

78.00

79

36.9

Charge Q

4.003

3.451

n.a.

6.577

10.4

n.a.

Silver clusters

Energy U

0.80

0.81

199.25

1.323

0.8

0.162

Force F

20.33

20.11

1901.36

31.69

20

29.0

Charge Q

6.360

1.727

n.a.

9.976

2.2

n.a.

NaCl clusters

Energy U

0.127

0.114

1.612

0.481

0.4

0.21

Force F

6.444

5.15

47.51

32.78

19

9.78

Charge Q

15.72

9.15

n.a.

15.83

13.4

n.a.

Gold dimers

Energy U

0.077

0.077

2.329

0.219

0.2

(0.073)

Force F

12.04

12.01

123.67

66.00

52

(7.91)

Charge Q

5.510

4.542

n.a.

5.698

65.8

n.a.

  1. \({J}^{{\mathcal{R}}}\) denotes CELLI with environment-dependent hardness instead of purely species-dependent hardness. Errors for models with a larger cutoff than in the original ref. 3 are reported in brackets. The lowest errors for models with original cutoffs are shown in bold.
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