Three-way magnetic moment classification benchmark: ALIGNN (jv_magmom_oszicar_alignn) vs mCGCNN vs CHGNet on 24 materials including 14 ferromagnets (metals and oxides), 8 antiferromagnets (NiO, MnO, FeO, CoO, Cr2O3, α-Fe2O3, MnF2, NiF2), and 2 non-magnetic controls (MgO, SrTiO3). Total magnetic moment per unit cell in μB.
| Column | Range | Mean | Filled |
|---|---|---|---|
| material | 24 distinct | — | 100% |
| formula | 24 distinct | — | 100% |
| n_atoms | 2–30 | 9.458 | 100% |
| class | 3 distinct | — | 100% |
| subset | 3 distinct | — | 100% |
| ref_moment_uB | 0–28 | 6.159 | 96% |
| ref_source | 10 distinct | — | 100% |
| alignn_moment_uB | -0.024–8 | 4.166 | 100% |
| chgnet_moment_uB | 0.07–58.64 | 12.88 | 100% |
| mcgcnn_moment_uB | 1.72–26.23 | 11.84 | 96% |
| alignn_abs_err | 0.007–20.61 | 5.059 | 96% |
| chgnet_abs_err | 0.05–58.64 | 7.323 | 96% |
| mcgcnn_abs_err | 0.16–23.62 | 6.214 | 92% |