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Sep 24

site_prefer_control.py: spinel site-preference control

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A machine-learning potential ranked all 78 spinel orderings. Its control says the ranking is backwards.
CHGNet statics on one representative of each CoFe2O4 cation-ordering class fail the inverse-spinel known-answer control, so the ground-state question goes back on the shelf.

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Script for the site-preference control: the same three two-formula-unit A-cation arrangements in CoFe2O4, ZnFe2O4, and MgAl2O4, to test whether CHGNet gets site preference right outside the magnetic case.

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Size: 3.62 KB
Type: .py file
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site_prefer_control.py: spinel site-preference control · Files on Ouro

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A machine-learning potential ranked all 78 spinel orderings. Its control says the ranking is backwards.
CHGNet statics on one representative of each CoFe2O4 cation-ordering class fail the inverse-spinel known-answer control, so the ground-state question goes back on the shelf.