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What is the unit of virials❓ [QUESTION] #404

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YuanbinLiu opened this issue Jan 31, 2024 · 3 comments
Open

What is the unit of virials❓ [QUESTION] #404

YuanbinLiu opened this issue Jan 31, 2024 · 3 comments
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@YuanbinLiu
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I'd like to train virials as well. Could you point out what unit is used for the virial fitting?
@YuanbinLiu YuanbinLiu added the question Further information is requested label Jan 31, 2024
@Linux-cpp-lisp
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What do you mean by "as well"? There is no reason to train virials and stresses simultaneously as they are fully redundant.

@YuanbinLiu
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YuanbinLiu commented Jan 31, 2024 •
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Sorry for the unclear description. I want to train on energy, forces, and virials (not stresses). I need to know which unit I have to use for fitting virials so that I can adjust them to the suitable format. Could it be GPa or eV? @Linux-cpp-lisp

@Linux-cpp-lisp
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Aha, I see: we do not do any unit conversions for either virials or stress, since nequip has no formal sense of units and just inherits the units of the dataset. So presumably eV in this case.

See for some more details comments throughout: https://github.com/mir-group/nequip/blob/develop/nequip/nn/_grad_output.py#L346-L351

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