Molecular energy and force prediction on Comp (val)
0.25MAE Biomolecules E/atom (meV/atom)GemNet-OC
Evaluation Results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| GemNet-OCTraining epochs=802025.09 | 0.25 | 5.2 | 1.04 | 8.42 | 2.66 | 32.76 | 1.64 | 15.59 | 1.13 | 8.98 | |
| GemNet-OC r6Training epochs=802025.09 | 0.4 | 5.84 | 1.39 | 9.37 | 2.74 | 33.6 | 1.88 | 16.55 | 1.41 | 9.83 | |
| eSEN-md-d.Training epochs=802025.09 | 0.47 | 3.38 | 1.18 | 6.51 | 2.53 | 27.31 | 1.21 | 9.26 | 1.32 | 6.78 | |
| TransIP-LTraining epochs=802025.09 | 0.6 | 11 | 1.3 | 14.2 | 3.3 | 38.5 | 2.4 | 23.8 | 1.6 | 14.7 | |
| TransIP-MTraining epochs=802025.09 | 0.84 | 16.92 | 1.88 | 19.5 | 3.95 | 45.86 | 3.77 | 34.24 | 2.22 | 20.42 | |
| eSEN-sm-cons.Training epochs=802025.09 | 0.86 | 6.17 | 1.61 | 11.16 | 2.72 | 35.33 | 1.5 | 16.92 | 1.89 | 11.1 | |
| eSEN-sm d.Training epochs=802025.09 | 0.88 | 8.12 | 1.93 | 12.64 | 3.37 | 40.44 | 2.16 | 20.17 | 2.19 | 13.01 | |
| TransIP-STraining epochs=802025.09 | 2.02 | 29 | 3.22 | 30.31 | 5.71 | 59.28 | 5.38 | 51.91 | 3.99 | 31.9 | |
| TransIP-LTraining epochs=52025.09 | 7.4 | 63.44 | 8.42 | 50.56 | 9.68 | 69.07 | 11.61 | 74.54 | 10.48 | 57.77 | |
| TransIP-MTraining epochs=52025.09 | 9.84 | 82.54 | 8.87 | 65.76 | 13.16 | 86.18 | 17.58 | 93.37 | 12.71 | 73.9 | |
| TransAug-STraining epochs=52025.09 | 16.6 | 219.3 | 17.5 | 161.9 | 20.7 | 150.6 | 28.9 | 218.8 | 23.5 | 180.3 | |
| TransIP-STraining epochs=52025.09 | 17.3 | 181.1 | 15.9 | 129.6 | 18.5 | 132.5 | 23.5 | 165 | 22.3 | 146.6 | |
| TransAug-LTraining epochs=52025.09 | 55.76 | 545.87 | 124.16 | 459.21 | 80.3 | 269.67 | 156.93 | 788.29 | 120.1 | 485.21 | |
| TransAug-MTraining epochs=52025.09 | 78.72 | 445.16 | 75.52 | 333.3 | 47.25 | 222.21 | 111.46 | 553.61 | 100.05 | 367.81 |