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Material reporting as "distorted" when it seems ideal #22

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mkhorton opened this issue Feb 15, 2019 · 1 comment

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mkhorton commented Feb 15, 2019

e.g. see mp-13, Im-3m, single atom at origin -- isn't this exact body-centered cubic and not "distorted body-centered cubic" ? (v0.1.3)

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sgbaird commented Jul 17, 2021 •

edited

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There's an argument called distorted_tol in the RobocrysFeaturizer class (featurizer.py).

distorted_tol: The value under which the site geometry will be classified as distorted.

But it does seem weird that a single atom at the origin would somehow be classified that way..

The Condenser does seem to default to use_conventional_cell = True though.

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