Magnetic moments

ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.

Receipt-backed results for the preregistered relax-to-anisotropy conformance chain (quest 01a0878c). One row per fixture per stage (relax, moments, MAE). Pass bars R1-R4, M1-M2, A1-A4 are fixed in the conformance preregistration post 01a08832-a289-73d6-82c0-d921c487bc09. Fixtures and validation live in the fixture-pack dataset 01a087fd-a8e4-7570-a6b0-bb25adda9b13. Machine-readable contract (frozen settings, gate bars, 0.5 kbar admissibility rule judged by the MAE route's own gate reading, failure taxonomy, CONDITIONALLY COMPATIBLE classification): Relax-to-anisotropy contract JSON v1.0.0.

Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Tier-1 tally for H1 Mn-Al-C: 0/9 tetragonal passers survive the v2.1 FM-ordering gate; verdict deferred to the literature tau structure

Tier-1 control baseline report: Tc, cost, DFT signed-moment discriminator test, and geometry cross-check with receipts.

ALIGNN vs mCGCNN vs CHGNet on 24 materials (14 FM, 8 AFM, 2 NM). None can classify magnetic ordering from structure alone. CHGNet and mCGCNN label every AFM as FM. ALIGNN saturates on large cells but is near-zero on non-magnetic controls.