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Can the training set only contain the total virial #4201

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lafutalia opened this issue Oct 10, 2024 · 1 comment
Open

Can the training set only contain the total virial #4201

lafutalia opened this issue Oct 10, 2024 · 1 comment

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@lafutalia
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Summary

Is it possible to train only the total virial instead of components of the virial tensor?

Detailed Description

When I use vasp to perform molecular dynamics simulation, I use OUTCAR as the training set for DP. Because I set ISIF=1 in INCAR, according to the vasp wiki, only the total pressure (total virial) is correct in OUTCAR. So I only want to use the total virial as the fitting target.

Further Information, Files, and Links

https://www.vasp.at/wiki/index.php/ISIF

@njzjz
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njzjz commented Oct 13, 2024

It is not supported, so I'll treat this issue as a feature request. It's unclear whether the total virial will improve the training, though.

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