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Add a outlier screening step #107

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WardLT opened this issue Sep 20, 2023 · 1 comment

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WardLT commented Sep 20, 2023

ASE's CP2K wrapper does not warn if computations fail to converge. So, we'll get the occasional redox energy that uses an unconverged energy value.

In lieu of fixing ASE (not yet sure how), we should add an outlier screening step to prevent these bad energy values from interfering with learning.

Collaborator Author

WardLT commented Sep 25, 2023

It seems that most of the failures involve SCCS computations. Should we increase the EPS?

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