[WIP] Implement additional structure and force weights in the loss function#187
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cschran wants to merge 1 commit intoCompPhysVienna:masterfrom
Open
[WIP] Implement additional structure and force weights in the loss function#187cschran wants to merge 1 commit intoCompPhysVienna:masterfrom
cschran wants to merge 1 commit intoCompPhysVienna:masterfrom
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… for fine tuning the optimization
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This PR implements two additional weights to be considered in the loss function of NNP optimizations.
Configurations can be weighted with a new keyword
weightin the input.data file as proposed in #91.Individual atomic force components can be weighted via the unused 6th column of the
atomkeyword in input.data.The PR works as expected, but there are two aspects that require discussion:
Resolves #91, resolves #121.