Molecular Relaxation on AdsorbML OC20 (test)
91.57SuccessEquiformerV2
Evaluation results
| Method | Links | ||
|---|---|---|---|
| EquiformerV2k=5, lambda_E=4, Parameters=153M, GPU-seconds per relaxation=45, Training set=S2EF-All+MD2023.06 | 91.57 | 815.87 | |
| EquiformerV2k=5, lambda_E=4, Parameters=31M, GPU-seconds per relaxation=12.2, Training set=S2EF-All+MD2023.06 | 89.31 | 802.95 | |
| EquiformerV2k=1, lambda_E=4, Parameters=153M, GPU-seconds per relaxation=45, Training set=S2EF-All+MD2023.06 | 85.41 | 4,001.71 | |
| EquiformerV2k=1, lambda_E=4, Parameters=31M, GPU-seconds per relaxation=12.2, Training set=S2EF-All+MD2023.06 | 84.17 | 3,983.41 | |
| SCN-MD-Largek=1, GPU-seconds per relaxation=1202023.06 | 77.8 | 3,974.21 | |
| GemNet-OC-MD-Largek=1, GPU-seconds per relaxation=452023.06 | 73.18 | 4,078.76 | |
| GemNet-OCk=1, GPU-seconds per relaxation=9.42023.06 | 68.76 | 4,185.18 | |
| GemNet-OC-MDk=1, GPU-seconds per relaxation=9.42023.06 | 68.76 | 4,182.04 | |
| PaiNNk=12023.06 | 27.44 | 4,089.77 | |
| DimeNet++k=12023.06 | 5.34 | 4,271.23 | |
| SchNetk=12023.06 | 2.77 | 4,266.13 |