Addition of standard deviation for ensemble models.

aiqm / torchani

Accurate Neural Network Potential on PyTorch

https://aiqm.github.io/torchani/

MIT License

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Addition of standard deviation for ensemble models. #594

Closed kryczko closed 3 years ago

kryczko commented 3 years ago

Currently, the pre-trained models return the averaged energies for the given ensemble. I'm wondering what would be the best way to also include the standard deviation within the forward function.

yueyericardo commented 3 years ago

Hi,

You could use the following code to get the predicted energy from each model, then calculate the std

model.members_energies((species, coordinates)).energies

kryczko commented 3 years ago

Perfect! Thanks so much!