Force Prediction on MD17 revised (test)
6.4Force MAE (Aspirin)LEFTNet
Evaluation results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| LEFTNet2023.04 | 6.4 | 3.3 | 0.3 | 3.6 | 5.4 | 1.9 | 4.7 | 4.1 | 2.2 | 2.8 | |
| MACENtrain=950, Averaging over independent runs=52024.05 | 6.6 | 3 | 0.3 | 2.1 | 4.1 | 1.6 | 4.8 | 3.1 | 1.5 | 2.1 | |
| MACE2023.04 | 6.6 | 3 | 0.3 | 2.1 | 4.1 | 1.6 | 4.8 | 3.1 | 1.5 | 2.1 | |
| ICTPsymNtrain=950, Averaging over independent runs=52024.05 | 6.67 | 2.92 | 0.34 | 2.63 | 4.96 | 1.45 | 4.89 | 3.66 | 1.61 | 2.64 | |
| AllegroNtrain=950, Averaging over independent runs=52024.05 | 7.3 | 2.6 | 0.2 | 2.1 | 3.6 | 0.9 | 4.9 | 2.9 | 1.8 | 1.8 | |
| Allegro2023.04 | 7.3 | 2.6 | 0.2 | 2.1 | 3.6 | 0.9 | 4.9 | 2.9 | 1.8 | 1.8 | |
| NequIPNtrain=950, Averaging over independent runs=52024.05 | 8.2 | 2.9 | 0.3 | 2.8 | 5.1 | 1.3 | 5.9 | 4 | 1.6 | 3.1 | |
| NequIP2023.04 | 8.2 | 2.9 | 0.3 | 2.8 | 5.1 | 1.3 | 5.9 | 4 | 1.6 | 3.1 | |
| BOTNet2023.04 | 8.5 | 3.3 | 0.3 | 3.2 | 5.8 | 1.8 | 5.8 | 4.3 | 1.9 | 3.2 | |
| TensorNetNtrain=950, Averaging over independent runs=52024.05 | 8.9 | 3.1 | 0.3 | 3.5 | 5.4 | 1.6 | 5.9 | 4.6 | 1.7 | 3.1 | |
| GemNetVersion=T/Q2023.04 | 9.5 | — | 0.5 | 3.6 | 6.6 | 1.9 | — | 5.3 | 2.2 | 3.8 | |
| PaiNN2023.04 | 16.1 | — | — | 10 | 13.8 | 3.6 | — | 9.1 | 4.4 | 6.1 | |
| ACE2023.04 | 17.9 | 10.9 | 0.5 | 7.3 | 11.1 | 5.1 | 12.7 | 9.3 | 6.5 | 6.6 | |
| FCHL2023.04 | 20.9 | 10.8 | 2.6 | 6.2 | 10.3 | 6.5 | 12.3 | 9.5 | 8.8 | 4.2 | |
| ICTPsymNtrain=50, Averaging over independent runs=52024.05 | 40.19 | 17.25 | 2.45 | 29.53 | 42.88 | 9.43 | 30.13 | 27.78 | 11.24 | 25.97 | |
| ANI2023.04 | 40.6 | 35.4 | 10 | 13.4 | 24.5 | 29.2 | 30.4 | 29.7 | 24.3 | 21.4 | |
| MACENtrain=50, Averaging over independent runs=52024.05 | 43.9 | 17.7 | 2.7 | 32.6 | 43.3 | 9.2 | 31.5 | 28.4 | 12.1 | 25.9 | |
| GAP2023.04 | 44.9 | 24.5 | 6 | 18.1 | 26.4 | 16.5 | 28.9 | 24.7 | 17.8 | 17.6 | |
| NequIPNtrain=50, Averaging over independent runs=52024.05 | 52 | 20 | 2.9 | 40.2 | 52.5 | 10 | 39.7 | 35.9 | 15.1 | 40.1 |