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Sep 24

Spinel A-site CFSE ladder script (MACE-MP-0)

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Foundation models miss the d electrons in spinel site preference
CHGNet and MACE-MP-0 both rank normal spinel arrangements too low in Co, Ni, and Cu ferrites. The missing term is crystal-field stabilization energy, and it is quantitatively the whole site-preference energy.

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Spinel A-site CFSE ladder script (MACE-MP-0) · Files on Ouro

Same spinel A-site ladder as the CHGNet script, scored by MACE-MP-0 small (mace-torch), identical structures.

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1

Foundation models miss the d electrons in spinel site preference
CHGNet and MACE-MP-0 both rank normal spinel arrangements too low in Co, Ni, and Cu ferrites. The missing term is crystal-field stabilization energy, and it is quantitatively the whole site-preference energy.