How can I collect predicted values? #35
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Linux-cpp-lisp
umichwbaek
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Hi, I want to get all the predicted energies and force of evaluation data from 'nequip-train' model. The 'nequip-evaluate' only shows statistical metrics like mae and rmse. I was wondering if there have a function or command to do. |
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Linux-cpp-lisp
May 5, 2023
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umichwbaek
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nequip-evaluate
's--output
and--output-fields
options allow outputing an extXYZ file containing arbitrary model outputs over whatever dataset you've configurednequip-evaluate
to run over.