Energy Prediction on MD17 Malonaldehyde
0.0129MAE (kcal/mol)2F-Dis.
Evaluation results
| Method | Links | |
|---|---|---|
| 2F-Dis.k=22023.02 | 0.0129 | |
| Allegro2023.02 | 0.0138 | |
| MACE2023.02 | 0.0184 | |
| PhysNetTraining Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=averaged over five runs2019.02 | 0.07 | |
| PhysNet-ens5Training Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=ensemble of five models2019.02 | 0.07 | |
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.08 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.08 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.081 | |
| HIP-NNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.09 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.091 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.094 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.1 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.1 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.104 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.13 | |
| DTNNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.19 |