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aiqm / torchani

Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
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NMR examples #558

Closed shubbey closed 3 years ago

shubbey commented 3 years ago

Hello, I am attempting to compute NMR chemical shifts from the ANI network, as noted in the latest paper. I was wondering if you had any publicly available examples of this as I fear I am not doing this in the most straightforward manner. Thanks and apologies if this is the wrong place to post.

IgnacioJPickering commented 3 years ago

Hello Shubbey, we are not planning on adding NMR examples for the time being, I think the best thing regarding this is to contact @farhadrgh or @zasdfgbnm directly via email, they may be able to offer some insights into the NMR shift calculations.