Energy Prediction on MD17 Naphthalene
0.0046MAE (kcal/mol)Allegro
Evaluation results
| Method | Links | |
|---|---|---|
| Allegro2023.02 | 0.0046 | |
| 2F-Dis.k=22023.02 | 0.0103 | |
| MACE2023.02 | 0.0115 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.11 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.116 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.117 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.117 | |
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.12 | |
| PhysNetTraining Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=averaged over five runs2019.02 | 0.12 | |
| PhysNet-ens5Training Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=ensemble of five models2019.02 | 0.12 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.12 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.122 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.142 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.16 |