Energy and Force Prediction on MD17 (test)
5.3Energy Error (meV)Equiformer
Evaluation results
| Method | Links | ||
|---|---|---|---|
| EquiformerLmax=22022.06 | 5.3 | 7.2 | |
| EquiformerLmax=32022.06 | 5.3 | 6.6 | |
| TorchMD-NET2022.06 | 5.3 | 11 | |
| NequIPLmax=32022.06 | 5.7 | 8 | |
| PaiNN2022.06 | 6.9 | 14.7 | |
| DimeNet2022.06 | 8.8 | 21.6 | |
| SchNet2022.06 | 16 | 58.5 |