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Allow for fixation of certain interactions. #22

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ThijsSmolders opened this issue Mar 16, 2023 · 1 comment
Open

Allow for fixation of certain interactions. #22

ThijsSmolders opened this issue Mar 16, 2023 · 1 comment

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@ThijsSmolders
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@ThijsSmolders
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An early version of this is now hosted here;
https://github.com/Teoroo-CMC/CCS/tree/master/examples/Advanced_Tutorials/Iterative_Fitting

It allows for the fixation of certain interactions using the ccs_prune command, but currently only works for the CCS mode. Moreover, it now results in the lack of a 1-to-1 energy correspondence to the training data.

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