Initial Structure to Relaxed Energy on OC20 IS2RE (Out-of-Domain Catalyst)
0.5369Energy MAE (eV)SEGNN
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| SEGNN2021.10 | 0.5369 | 491 | |
| SphereNet2021.10 | 0.571 | 409 | |
| DimeNet++2021.10 | 0.5756 | 410 | |
| EdgeUpdateNet2021.10 | 0.6016 | 330 | |
| CGCNN2021.10 | 0.6219 | 310 | |
| EnergyNet2021.10 | 0.6387 | 307 | |
| SchNet2021.10 | 0.6616 | 294 | |
| Median baseline2021.10 | 1.709 | 89 |