Table 1 Comparative results of DeepRelax and baseline models on the X-Mn-O dataset, evaluated based on MAE of coordinates (Å), bond length (Å), lattice (Å), cell volume (Å3), and match rate (%) between the predicted and DFT-relaxed structures

From: Scalable crystal structure relaxation using an iteration-free deep generative model with uncertainty quantification

Model

Coordinates

Bond length

Lattice

Cell volume

Match rate

Dummy

0.314

0.429

0.221

32.8

64.8

PAINN

0.159

0.175

0.066

3.8

81.2

EGNN

0.166

0.189

0.066

4.2

77.5

Cryslator*

0.127

–

–

6.2

83.7

DeepRelax

0.116

0.136

0.063

3.4

84.7

  1. *The results of Cryslator are taken from15. DeepRelax is evaluated on the same training, validation, and testing sets as Cryslator for a fair comparison.
  2. The best performance in each metric is highlighted in bold.
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