Infer per-site magnetic moments with CHGNet and estimate saturation magnetization assuming collinear ferromagnetic alignment of those local moments.
Outputs
Site moments (µB) with element labels
Net vs absolute cell/formula-unit moments (near-zero net + large absolute ⇒ AFM/FiM-like cancellation)
Estimated Ms / Js in A/m, T (µ₀ Ms), emu/cm³, emu/g, and µB/ų
This is a fast local-moment screen, not a magnetic-ordering solver. Pair with Curie-temperature prediction for a fuller magnet dossier.
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.
Adding a second L10 anchor resolves whether the screening chain Tc underprediction is a structural-family bias or a compound-specific anomaly.
Correcting the 'no Ms/Ku routes' claim from the Cu₂Sb-type screening post — routes exist, the gap is speed
After C14 Laves phases failed the stability gate, the next screening direction is Cu₂Sb-type and Nowotny phases — experimentally anchored, Mn-rich, and structurally uniaxial.
Computational property assessment of Mn5Ga (tetragonal I4/mmm) using Ouro routes for magnetic saturation, Curie temperature, formation energy, and magnetic moment prediction.
Execution
Usage
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