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Experiments
Marcus Wieder edited this page May 15, 2024
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Training for each neural network is performed on a fixed testset with each implemented neural network potential. We repeat each training 5 times with random parameter initialization.
| NNP | average number of epochs | time @ epoch [min:sec] | test set performance [kJ/mol] |
|---|---|---|---|
| ANI2x | 282 | 0:10 | 6.6 +-1. |
| SchNet | 0:50 | ||
| PaiNN | |||
| PhysNet | |||
| SAKE | |||
| TensorNet | |||
| AimNet2 |