Energy Prediction on rMD17
2.1Aspirin MAE (meV)LEFTNet
Evaluation results
| Method | Links | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| LEFTNet2023.04 | 2.1 | 0.7 | 0.05 | 0.4 | 0.8 | 0.8 | 1.3 | 0.9 | 0.3 | 0.4 | — | |
| MACE2023.04 | 2.2 | 1.2 | 0.4 | 0.4 | 0.8 | 0.5 | 1.3 | 0.9 | 0.5 | 0.5 | — | |
| Allegro2023.04 | 2.3 | 1.2 | 0.3 | 0.4 | 0.6 | 0.2 | 1.5 | 0.9 | 0.4 | 0.6 | — | |
| BOTNet2023.04 | 2.3 | 0.7 | 0.03 | 0.4 | 0.8 | 0.2 | 1.3 | 0.8 | 0.3 | 0.4 | — | |
| NequIP2023.04 | 2.3 | 0.7 | 0.04 | 0.4 | 0.8 | 0.9 | 1.4 | 0.7 | 0.3 | 0.4 | — | |
| ACE2023.04 | 6.1 | 3.6 | 0.04 | 1.2 | 1.7 | 0.9 | 4 | 1.8 | 1.1 | 1.1 | — | |
| FCHL2023.04 | 6.2 | 2.8 | 0.35 | 0.9 | 1.5 | 1.2 | 2.9 | 1.8 | 1.7 | 0.6 | — | |
| PaiNN2023.04 | 6.9 | — | — | 2.7 | 3.9 | 5.1 | — | 4.9 | 4.2 | 4.5 | — | |
| ANI2023.04 | 16.6 | 15.9 | 3.3 | 2.5 | 4.6 | 11.3 | 11.5 | 9.2 | 7.7 | 5.1 | — | |
| GAP2023.04 | 17.7 | 8.5 | 0.75 | 3.5 | 4.8 | 3.8 | 8.5 | 5.6 | 4 | 3 | — | |
| 2F-Dis.k=22023.02 | — | — | — | — | — | — | — | — | — | — | 0.0315 | |
| Allegro2023.02 | — | — | — | — | — | — | — | — | — | — | 0.0277 | |
| MACE2023.02 | — | — | — | — | — | — | — | — | — | — | 0.0277 |