Table 2 Root mean square errors (RMSE) in units of meV/atom, meV/Å, and me, for CELLI applied to the message-passing model MACE vs. baseline MACE and SpookyNet31

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

 

MACE

SpookyNet31

 

CELLI (6)

CELLI (2)

Baseline (2)

(6)

Carbon chains

Energy U

0.128

0.398

0.335

(0.364)

Force F

4.36

21.45

17.68

(5.802)

Charge Q

1.273

3.458

n.a.

(0.117)

NaCl clusters

Energy U

0.104

0.097

1.557

0.135

Force F

3.92

3.54

39.96

1.052

Charge Q

13.91

15.52

n.a.

0.111

Gold dimers

Energy U

0.065

0.069

2.13

(0.107)

Force F

5.94

7.95

56.52

(5.337)

Charge Q

2.322

5.171

n.a.

(1.013)

  1. The numbers of message-passing steps are given in brackets next to the model variant. 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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