Support for Ions - Githubissues

aiqm / torchani

Accurate Neural Network Potential on PyTorch

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

MIT License

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Support for Ions #593

Closed tfisher013 closed 3 years ago

tfisher013 commented 3 years ago

Hi,

I wanted to check whether the current version of TorchANI has support for ionic species and, if so, to what extent. I looked in the documentation but couldn't find anything relating to ions.

Thanks for your help! Thomas

IgnacioJPickering commented 3 years ago

Hello @tfisher013, currently ANI does not support ions to any extent, this is a topic of current research in our group

tfisher013 commented 3 years ago

Thanks for your reply, Ignacio! I appreciate it.