Crystal Structure Generation (Band Gap Optimization) on 100 M3GNet-selected structures (DFT evaluated)
1Band GapMatterGen
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| MatterGen2026.03 | 1 | 47.5 | 7.5 | 1.37 | |
| DiffCSP2026.03 | 0.86 | 35.53 | 2.63 | 0.78 | |
| CrystalFormer2026.03 | 0.81 | 56.63 | 18.07 | 0.81 | |
| DiffCSP++2026.03 | 0.77 | 37.5 | 7.95 | 1.01 | |
| CliqueFlowmer2026.03 | 0.2 | 2.04 | 0 | 0.11 | |
| CliqueFlowmer-Top2026.03 | 0.17 | 3.09 | 0 | 0.28 |