| file_id | formula | n_atoms | dft_Ms_T | dft_note | exp_Ms_T | material |
|---|---|---|---|---|---|---|
| 79a3f076-42f0-4db8-8335-5d26528f6cc5 | Fe | 2 | 2.32 | DFT ran on 1-atom primitive; moment scaled ×2 to match 2-atom conventional CIF | 2.15 | Fe bcc |
| 5a8cc78c-5f28-4497-8992-006f58aa450c | Co | 2 | 1.63 | null | 1.82 | Co hcp |
| 4d9c26b7-a5ad-4376-85f4-16ccef77353c | FeCo | 2 | 2.22 | null | 2.4 | FeCo B2 |
| c2fce3d4-f408-48f9-958f-1c1879a853f3 | FePt | 2 | 1.4 | null | 1.4 | FePt L10 |
| f0bf1577-4826-41c8-88cc-c6e73a088492 | MnBi | 4 | 0.91 | null | 0.84 | MnBi |
| 803d4df2-163d-44a0-a3c5-d64407a91d85 | SmCo5 | 6 | null | No DFT: Sm Dojo NC-FR pseudopotential not available | 1.07 | SmCo5 |
Side-by-side total magnetic moment (μB/cell): mCGCNN vs CHGNet on metallic permanent magnets (ABACUS DFT) and ligand-bridged oxides (Materials Project / mCGCNN sample labels).