| class | subset | formula | n_atoms | material | ref_source | ref_moment_uB |
|---|---|---|---|---|---|---|
| FM | metal | Fe | 2 | Fe bcc | ABACUS DFT | 4.68 |
| FM | metal | Co | 2 | Co hcp | ABACUS DFT | 3.09 |
| FM | metal | FeCo | 2 | FeCo B2 | ABACUS DFT | 4.45 |
| FM | metal | FePt | 2 | FePt L10 | ABACUS DFT | 3.33 |
| FM | metal | MnBi | 4 | MnBi | ABACUS DFT | 7.28 |
| FM | metal | SmCo5 | 6 | SmCo5 | no DFT (Sm PP) | |
| FM | oxide | CrO2 | 6 | CrO2 | MP mp-19177 | 4 |
| FM | oxide | Fe3O4 | 14 | Fe3O4 | MP mp-19306 | 28 |
| FM | oxide | EuO | 2 | EuO | MP mp-21394 | 7 |
| FM | oxide | SrRuO3 | 20 | SrRuO3 | MP mp-22390 | 8 |
| FM | oxide | CoFe2O4 | 14 | CoFe2O4 | MP mp-753222 | 26 |
| FM | oxide | CaFeO3 | 20 | CaFeO3 | mCGCNN sample | 16 |
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% |