| 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 | 1.82 | Co hcp | |
| 4d9c26b7-a5ad-4376-85f4-16ccef77353c | FeCo | 2 | 2.22 | 2.4 | FeCo B2 | |
| c2fce3d4-f408-48f9-958f-1c1879a853f3 | FePt | 2 | 1.4 | 1.4 | FePt L10 | |
| f0bf1577-4826-41c8-88cc-c6e73a088492 | MnBi | 4 | 0.91 | 0.84 | MnBi | |
| 803d4df2-163d-44a0-a3c5-d64407a91d85 | SmCo5 | 6 | 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).
| Column | Range | Mean | Filled |
|---|---|---|---|
| material | 14 distinct | — | 100% |
| formula | 14 distinct | — | 100% |
| n_atoms | 2–20 | 7.857 | 100% |
| file_id | 14 distinct | — | 100% |
| mcgcnn_moment_uB | 4.337–26.23 | 11.39 | 100% |
| mcgcnn_action_id | 14 distinct | — | 100% |
| chgnet_moment_uB | 3.124–28.18 | 10.74 | 100% |
| chgnet_Ms_T | 0.243–2.477 | 1.578 | 100% |
| chgnet_action_id | 14 distinct | — | 100% |
| dft_moment_uB | 3.092–28 | 10.9 | 93% |
| dft_Ms_T | 0.91–2.32 | 1.696 | 36% |
| dft_action_id | 5 distinct | — | 36% |
| dft_note | 10 distinct | — | 71% |
| mcgcnn_abs_err_uB | 0.1551–4.669 | 1.834 | 93% |
| chgnet_abs_err_uB | 0.04558–2.925 | 0.7414 | 93% |
| exp_Ms_T | 0.84–2.4 | 1.613 | 43% |