Energy Prediction on MD17 Benzene
0.04MAE (kcal/mol)DTNN
Evaluation results
| Method | Links | |
|---|---|---|
| DTNNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.04 | |
| HIP-NNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.06 | |
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.07 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.07 | |
| 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 |