Atomic force prediction on MD17 (test)
0.145Force Error (Benzene)GemNet-T
Evaluation results
| Method | Links | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemNet-TWoFE=10002021.02 | 0.145 | 0.06 | 0.155 | 0.127 | 0.22 | 0.086 | 0.097 | 0.055 | 0.45 | — | — | — | — | — | — | — | — | |
| GemNet-QWoFE=10002021.02 | 0.145 | 0.06 | 0.16 | 0.125 | 0.217 | 0.088 | 0.104 | 0.051 | 0.45 | — | — | — | — | — | — | — | — | |
| SphereNetWoFE=10002021.02 | 0.147 | 0.054 | 0.172 | 0.113 | 0.209 | 0.091 | 0.106 | 0.048 | 0.44 | — | — | — | — | — | — | — | — | |
| SchNetN (Training Samples)=50,000, Training Target=energy+forces2017.12 | 0.17 | 0.09 | 0.08 | 0.19 | 0.33 | 0.05 | 0.11 | 0.11 | — | — | — | — | — | — | — | — | — | |
| SphereNetWoFE=1002021.02 | 0.178 | 0.155 | 0.34 | 0.36 | 0.43 | 0.208 | 0.267 | 0.178 | 0.97 | — | — | — | — | — | — | — | — | |
| NequIPWoFE=10002021.02 | 0.186 | 0.102 | 0.328 | 0.242 | 0.353 | 0.204 | 0.173 | 0.105 | 0.79 | — | — | — | — | — | — | — | — | |
| DimeNetWoFE=1002021.02 | 0.187 | 0.216 | 0.383 | 0.374 | 0.499 | 0.23 | 0.301 | 0.215 | 1.1 | — | — | — | — | — | — | — | — | |
| sGDMLWoFE=1002021.02 | 0.2 | 0.14 | 0.41 | 0.28 | 0.68 | 0.33 | 0.24 | 0.11 | 1.11 | — | — | — | — | — | — | — | — | |
| GDMLN (Training Samples)=1,000, Training Target=forces2017.12 | 0.23 | 0.24 | 0.8 | 0.28 | 0.99 | 0.79 | 0.24 | 0.23 | — | — | — | — | — | — | — | — | — | |
| SchNetN (Training Samples)=1,000, Training Target=energy+forces2017.12 | 0.31 | 0.57 | 0.66 | 0.85 | 1.35 | 0.39 | 0.56 | 0.58 | — | — | — | — | — | — | — | — | — | |
| SchNetWoFE=1002021.02 | 0.31 | 0.57 | 0.66 | 0.85 | 1.35 | 0.39 | 0.56 | 0.58 | 2.38 | — | — | — | — | — | — | — | — | |
| SchNetN (Training Samples)=50,000, Training Target=energy2017.12 | 1.23 | 1.79 | 1.51 | 3.72 | 7.36 | 0.76 | 3.28 | 2.58 | — | — | — | — | — | — | — | — | — | |
| NC+ (GMN)Model Variant=NC+, Architecture=GMN2023.05 | 9.4 | 10.14 | 12.92 | 0.86 | 41.26 | 4.83 | 0.56 | 0.37 | — | — | — | — | — | — | — | — | — | |
| NC (GMN)Model Variant=NC, Architecture=GMN2023.05 | 9.5 | 10.17 | 12.97 | 0.86 | 41.62 | 4.83 | 0.56 | 0.38 | — | — | — | — | — | — | — | — | — | |
| NC+ (EGNN)Model Variant=NC+, Architecture=EGNN2023.05 | 9.6 | 10.52 | 12.81 | 0.84 | 54.76 | 4.62 | 0.57 | 0.37 | — | — | — | — | — | — | — | — | — | |
| NC (EGNN)Model Variant=NC, Architecture=EGNN2023.05 | 9.63 | 10.64 | 12.82 | 0.84 | 55.05 | 4.63 | 0.57 | 0.37 | — | — | — | — | — | — | — | — | — | |
| GMNModel Variant=Raw, Architecture=GMN2023.05 | 10.14 | 10.22 | 13.11 | 0.91 | 48.12 | 4.83 | 0.59 | 0.4 | — | — | — | — | — | — | — | — | — | |
| NC (RF)Model Variant=NC, Architecture=RF2023.05 | 10.87 | 10.85 | 12.93 | 1.09 | 63.22 | 4.62 | 0.6 | 0.39 | — | — | — | — | — | — | — | — | — | |
| NC+ (RF)Model Variant=NC+, Architecture=RF2023.05 | 10.87 | 10.85 | 12.93 | 1.09 | 63.04 | 4.62 | 0.6 | 0.39 | — | — | — | — | — | — | — | — | — | |
| RFModel Variant=Raw, Architecture=RF2023.05 | 10.94 | 10.93 | 13.93 | 1.23 | 103.72 | 4.64 | 0.64 | 0.5 | — | — | — | — | — | — | — | — | — | |
| SchNetN (Training Samples)=1,000, Training Target=energy2017.12 | 14.12 | 22.31 | 20.41 | 23.21 | 23.54 | 6.56 | 20.08 | 25.36 | — | — | — | — | — | — | — | — | — | |
| EGNNModel Variant=Raw, Architecture=EGNN2023.05 | 14.41 | 11.78 | 13.64 | 1.02 | 62.4 | 4.64 | 0.64 | 0.47 | — | — | — | — | — | — | — | — | — | |
| EGNN2023.03 | — | — | — | — | — | — | — | — | — | 14.61 | 20.65 | 7.5 | 12.16 | 8.01 | 10.22 | 15.21 | 24 | |
| EqMotion2023.03 | — | — | — | — | — | — | — | — | — | 5.95 | 8.38 | 1.18 | 1.73 | 5.05 | 7.02 | 5.85 | 9.02 | |
| GroupNet2023.03 | — | — | — | — | — | — | — | — | — | 10.62 | 14 | 2.02 | 2.95 | 6 | 7.88 | 7.99 | 12.49 | |
| LSTM2023.03 | — | — | — | — | — | — | — | — | — | 17.59 | 24.79 | 6.06 | 9.46 | 7.73 | 9.88 | 15.14 | 22.9 | |
| NMMP2023.03 | — | — | — | — | — | — | — | — | — | 10.41 | 14.67 | 2.21 | 3.33 | 6.17 | 7.86 | 9.5 | 14.89 | |
| NRI2023.03 | — | — | — | — | — | — | — | — | — | 12.6 | 18.5 | 1.89 | 2.58 | 6.69 | 8.78 | 12.79 | 19.86 | |
| Radial Field2023.03 | — | — | — | — | — | — | — | — | — | 17.98 | 26.2 | 7.73 | 12.47 | 8.1 | 10.61 | 16.53 | 25.1 | |
| S-LSTM2023.03 | — | — | — | — | — | — | — | — | — | 13.12 | 18.14 | 3.06 | 3.52 | 7.23 | 9.85 | 11.93 | 18.43 | |
| SE(3)-Trans2023.03 | — | — | — | — | — | — | — | — | — | 15.7 | 22.39 | 7.62 | 12.5 | 8.05 | 10.86 | 15.44 | 24.47 | |
| TFN2023.03 | — | — | — | — | — | — | — | — | — | 15.02 | 21.35 | 7.55 | 12.3 | 8.05 | 10.57 | 15.21 | 24.32 |