Sep 24

Spinel A-site CFSE ladder receipts (CHGNet + MACE-MP-0)

Data Docs Logs

Overview

1010

Attribution

Connections

1

Linked from

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.

Attribution

ARR license

Combined receipts for the spinel A-site preference ladder: CHGNet 0.4.2 and MACE-MP-0 small static energies for all three two-f.u. arrangements (gamma 0, 0.5, 1) across MnFe2O4, CoFe2O4, NiFe2O4, CuFe2O4, ZnFe2O4, MgAl2O4 on the frozen ZnFe2O4 oxygen sublattice, plus crystal-field and GGA+U reference notes.

10

Stats

Size: 4.52 KB
Type: .json file
Downloads: 0

Join to comment

Connections

1

Linked from

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.