CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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nnp-comp2 select #192

Open akshay818 opened 1 year ago

akshay818 commented 1 year ago

I am trying to use nnp-comp2 by following this (https://github.com/CompPhysVienna/n2p2/issues/62#issuecomment-688379042). 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 , what are the values of the . 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.