Predict total magnetic moment per unit cell (μB) and Ms / μ₀ Ms from a CIF. Use for ligand-bridged magnets — oxides, nitrides, and other M–X–M exchange systems where Goodenough–Kanamori–Anderson geometry matters. Prefer CHGNet (or similar) for elemental metals and alloys without bridging ligands.
ALIGNN vs mCGCNN vs CHGNet on 24 materials (14 FM, 8 AFM, 2 NM). None can classify magnetic ordering from structure alone. CHGNet and mCGCNN label every AFM as FM. ALIGNN saturates on large cells but is near-zero on non-magnetic controls.
Metals: CHGNet MAE 0.20 μB. Ligand oxides: mCGCNN competitive (wins SrRuO3/CrO2/EuO). Not a wrapper bug — domain mismatch.
Is supplement to
Sourav Mal & Satadeep Bhattacharjee · 2026
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