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nnp-comp2 select #192

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akshay818 opened this issue May 25, 2023 · 0 comments
Open

nnp-comp2 select #192

akshay818 opened this issue May 25, 2023 · 0 comments

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@akshay818
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I am trying to use nnp-comp2 by following this (#62 (comment)). After, nnp-comp2 compare command both diff.out and comp.data files are generated, but I cannot understand the nnp-comp2 select command. In this command nnp-comp2 select <ew_threshold> <energy_threshold> <force_threshold> , what are the values of the <ew_threshold> <energy_threshold> <force_threshold>. Can anyone suggest these values based on the diff.out file from the example in nnp-comp2 generated by the nnp-comp2 compare command?
Screenshot from 2023-05-25 18-19-16
This is the screenshot of that diff.out file in the example.

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