Initial Structure to Relaxed Energy (IS2RE) prediction on OC20 IS2RE (Average)
0.5489Energy MAE (eV)EQUIFORMER
Evaluation results
| Method | Links | ||
|---|---|---|---|
| EQUIFORMER2024.06 | 0.5489 | 3.93 | |
| FAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.5679 | 3.78 | |
| MFAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.5691 | 3.7 | |
| SEGNN2024.06 | 0.5715 | 4.03 | |
| COMENET2024.06 | 0.5888 | 3.56 | |
| SPHERENET2024.06 | 0.6024 | 3.64 | |
| DIMENET++2024.06 | 0.6283 | 3.4 | |
| GEMNET-T2024.06 | 0.6382 | 3.38 | |
| SCHNET2024.06 | 0.684 | 2.65 |