Initial Structure to Relaxed Energy on OC20 IS2RE (OOD Cat)
0.5051Energy MAE (eV)EQUIFORMER
Evaluation results
| Method | Links | ||
|---|---|---|---|
| EQUIFORMER2024.06 | 0.5051 | 4.92 | |
| SEGNN2024.06 | 0.5341 | 4.89 | |
| MFAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.5415 | 4.54 | |
| COMENET2024.06 | 0.5491 | 4.53 | |
| SphereNetTraining Dataset=All, Approach=Direct2021.02 | 0.559 | 4.59 | |
| SPHERENET2024.06 | 0.559 | 4.59 | |
| DimeNet++Training Dataset=All, Approach=Direct2021.02 | 0.5612 | 4.4 | |
| DIMENET++2024.06 | 0.5612 | 4.1 | |
| GemNet-TTraining Dataset=All, Approach=Direct2021.02 | 0.5659 | 4.37 | |
| GEMNET-T2024.06 | 0.5659 | 4.37 | |
| FAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.5707 | 4.67 | |
| CGCNNTraining Dataset=All, Approach=Direct2021.02 | 0.6001 | 3.53 | |
| SchNetTraining Dataset=All, Approach=Direct2021.02 | 0.6475 | 3.03 | |
| SCHNET2024.06 | 0.6611 | 3.03 |