Table 4 Ablation study to investigate the impact of unit cell offset encoding (UCOE) and bond-level data uncertainty (BLDU) estimation on model performance. The performances are evaluated by the MAE of coordinates (Å), bond length (Å), lattice (Å), and cell volume (Å3) 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

Dummy

0.314

0.429

0.221

32.839

Vanilla

0.155

0.170

0.063

3.478

DeepRelax (UCOE)

0.121

0.147

0.063

3.563

DeepRelax (BLDU)

0.142

0.171

0.064

3.539

DeepRelax

0.116

0.136

0.063

3.442

  1. The best performance in each metric is highlighted in bold.
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