Energy and Force Prediction on rMD17 (test)
1.6Energy (meV) - AspirinGotenNet
Evaluation results
| Method | Links | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GotenNet2025.10 | 1.6 | 5.7 | 0.3 | 2.1 | 0.6 | 3.6 | 0.2 | 1 | 0.6 | 3 | 0.2 | 1.1 | 0.3 | 1.8 | |
| ViSNet2025.10 | 1.9 | 6.6 | 0.3 | 2.3 | 0.6 | 3.9 | 0.2 | 1.3 | 0.7 | 3.4 | 0.3 | 1.1 | 0.3 | 2.1 | |
| MACE2025.10 | 2.2 | 6.6 | 0.4 | 2.1 | 0.8 | 4.1 | 0.5 | 1.6 | 0.9 | 3.1 | 0.5 | 1.5 | 0.5 | 2.1 | |
| Allegro2025.10 | 2.3 | 7.3 | 0.4 | 2.1 | 0.6 | 3.6 | 0.2 | 0.9 | 0.9 | 2.9 | 0.4 | 1.8 | 0.6 | 1.8 | |
| BOTNet2025.10 | 2.3 | 8.5 | 0.4 | 3.2 | 0.8 | 5.8 | 0.2 | 1.8 | 0.8 | 4.3 | 0.3 | 1.9 | 0.4 | 3.2 | |
| NequIP2025.10 | 2.3 | 8.2 | 0.4 | 2.8 | 0.8 | 5.1 | 0.9 | 1.3 | 0.7 | 4 | 0.3 | 1.6 | 0.4 | 3.1 | |
| RACE-Ensemble2025.10 | 2.9 | 8 | 0.8 | 3 | 1.2 | 6.1 | 0.9 | 2.1 | 1.1 | 4.7 | 0.5 | 2.2 | 0.7 | 3.7 | |
| MGNN2025.10 | 3.1 | 9.1 | 0.3 | 2.7 | 0.8 | 5.1 | 0.5 | 2.6 | 1.3 | 6.4 | 0.4 | 2.4 | 0.4 | 2.7 | |
| RACE2025.10 | 3.3 | 9.6 | 0.8 | 3.6 | 1.4 | 7.2 | 0.9 | 2.6 | 1.1 | 5.4 | 0.6 | 2.7 | 0.7 | 4.4 | |
| RACE-DE-JEFTraining Objective=Joint Energy Force2025.10 | 3.7 | 9.5 | 1.4 | 4.4 | 2.2 | 8.7 | 1.8 | 3.5 | 2.4 | 7.6 | 1.5 | 3.4 | 1.6 | 4.7 | |
| ACE2025.10 | 6.1 | 17.9 | 1.2 | 7.3 | 1.7 | 11.1 | 0.9 | 5.1 | 1.8 | 9.3 | 1.1 | 6.5 | 1.1 | 6.6 | |
| FCHL2025.10 | 6.2 | 20.9 | 0.9 | 6.2 | 1.5 | 10.3 | 1.2 | 6.5 | 1.8 | 9.5 | 1.7 | 8.8 | 0.6 | 4.2 | |
| PaiNN2025.10 | 6.9 | 16.1 | 2.7 | 10 | 3.9 | 13.8 | 5.1 | 3.6 | 4.9 | 9.1 | 4.2 | 4.4 | 4.5 | 6.1 | |
| RACE-DE-ETraining Objective=Energy-only2025.10 | 7.8 | 21.6 | 2.4 | 10.6 | 3.9 | 16.9 | 4 | 12.6 | 4.2 | 16.9 | 3.3 | 12.9 | 2.9 | 13.8 | |
| ANI2025.10 | 16.6 | 40.6 | 2.5 | 13.4 | 4.6 | 24.5 | 11.3 | 29.2 | 9.2 | 29.7 | 7.7 | 24.3 | 5.1 | 21.4 | |
| GAP2025.10 | 17.7 | 44.9 | 3.5 | 18.1 | 4.8 | 26.4 | 3.8 | 16.5 | 5.6 | 24.7 | 4 | 17.8 | 3 | 17.6 |