examples/nnp_training_force.py · 9715749f8ab2813d1bc2df5e107d47da42509db5 · OpenDAS / torchani · GitLab

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Discard outlier energy conformers (#287) · b83f824a
Farhad Ramezanghorbani authored Aug 12, 2019
```
* outlier removal process fixed

* remove outlier energies if exist
```
b83f824a

nnp_training_force.py 12.5 KB