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Why is there frac_sites_octahedral, but no frac_sites_face_octahedral? etc. #149

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sgbaird opened this issue Jul 16, 2021 · 1 comment

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@sgbaird
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sgbaird commented Jul 16, 2021

There are 109 Boolean features, but only 25 numerical features. Most of the discrepancy seems to be related to the fact that numerical frac_sites_<MOTIF> features do not contain distorted, edge, face, or corner, while the contains_<MOTIF> features do.

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sgbaird commented Jul 17, 2021

Thinking about it a bit more, I suppose that frac_sites may not be the right description for face_octahedral, but maybe instead I mean something like num_intersections_face_octahedral that can give an indication of the relative amount of how much of the connections are edge/face/corner-sharing, or frac_envs_face_octahedral etc. I'm thinking about this in terms of composition and fraction, e.g. Al2O3 is 40% Aluminum, 60% oxygen --> trigonal Al2O3 is a% face_octahedral, b% edge_octahedral, c% corner_octahedral, and d% edge_trigonal pyramidal, and e% corner_trigonal pyramidal, since these are the "True" values.

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