Example of generating the feature vector from a geometry

isayev / ASE_ANI

ANI-1 neural net potential with python interface (ASE)

MIT License

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Example of generating the feature vector from a geometry #28

Closed chenruduan closed 5 years ago

chenruduan commented 5 years ago

I am trying to use the features implemented in this model. It seems that it should e possible to generate the features given an xyz file. Could you point me to the part of code related to this or show me an example? Thanks!

Jussmith01 commented 5 years ago

It would be easier for you to extract intermediate features from the PyTorch version of the software. That code is open source and available at: https://github.com/aiqm/torchani.