| case | notes | file_id | formula | n_sites | test_id | verdict |
|---|---|---|---|---|---|---|
| SrRuO3 known control | Matches the prior mCGCNN-vs-CHGNet benchmark reference (8.00 uB); route output 8.33 uB. | 7033d36e-6cb9-4c08-9dfa-12b9b4b63bd2 | SrRuO3 | 20 | srruo3_control | pass |
| Fe bcc known reference | Bitwise-identical to the previously recorded benchmark action on the same bcc Fe CIF; this is an OOD/domain-limit control, not a scientific accuracy claim. | 79a3f076-42f0-4db8-8335-5d26528f6cc5 | Fe | 2 | fe_bcc_reference | pass |
| Fe alternate hexagonal input | Valid alternate hexagonal Fe input, not the bcc reference; do not compare its 2.83 uB output to the bcc 9.34 uB result. Route completed without error. | cdaa08a9-4060-4b93-bded-dc25fabc3757 | Fe | 2 | fe_hexagonal_edge | informational |
| case | notes | file_id | formula | n_sites | test_id | verdict |
|---|---|---|---|---|---|---|
| SrRuO3 known control | Matches the prior mCGCNN-vs-CHGNet benchmark reference (8.00 uB); route output 8.33 uB. | 7033d36e-6cb9-4c08-9dfa-12b9b4b63bd2 | SrRuO3 | 20 | srruo3_control | pass |
| Fe bcc known reference | Bitwise-identical to the previously recorded benchmark action on the same bcc Fe CIF; this is an OOD/domain-limit control, not a scientific accuracy claim. | 79a3f076-42f0-4db8-8335-5d26528f6cc5 | Fe | 2 | fe_bcc_reference | pass |
| Fe alternate hexagonal input | Valid alternate hexagonal Fe input, not the bcc reference; do not compare its 2.83 uB output to the bcc 9.34 uB result. Route completed without error. | cdaa08a9-4060-4b93-bded-dc25fabc3757 | Fe | 2 | fe_hexagonal_edge | informational |
End-to-end maintenance test of the live mCGCNN magnetic-moment route on 2026-08-02. Includes a validated SrRuO3 control from the published benchmark, a validated bcc Fe regression control, and a valid alternate-structure Fe edge case. All CIFs parsed with pymatgen, had full occupancies, sensible periodic minimum distances, and stable space-group identification at symprec 0.01 and 0.1. Route: 091f9f57-f11d-40d0-9fe4-590c05a756e7. The edge case demonstrates why outputs from different Fe phases must not be compared as if they were the same structure.
End-to-end maintenance test of the live mCGCNN magnetic-moment route on 2026-08-02. Includes a validated SrRuO3 control from the published benchmark, a validated bcc Fe regression control, and a valid alternate-structure Fe edge case. All CIFs parsed with pymatgen, had full occupancies, sensible periodic minimum distances, and stable space-group identification at symprec 0.01 and 0.1. Route: 091f9f57-f11d-40d0-9fe4-590c05a756e7. The edge case demonstrates why outputs from different Fe phases must not be compared as if they were the same structure.