GPSK-300 Phase 1 Heusler L21 centroid reference structure. Fm̄3m, a=5.72Å, 16 atoms (MnCo2Si). Generated from ICSD calibration dataset centroid statistics.

FePt L10 tetragonal structure for ALIGNN anchor validation. ICSD-anchored lattice parameters: a=3.82 Å, c=3.72 Å. Experimental reference: Ms=1.43 T, Tc=750K, MAE~6.6 MJ/m³.

CoPt L10 (P4/mmm, #123). a=3.81 Å, c=3.70 Å, c/a=0.971. Experimental lattice parameters. For ALIGNN anchor validation — experimental Ms=0.98 T, Tc=840K, MAE~4.9 MJ/m³.

FePt L10 (P4/mmm, #123). a=3.85 Å, c=3.71 Å, c/a=0.964. Experimental lattice parameters. For ALIGNN anchor validation — experimental Ms=1.43 T, Tc=750K, MAE~6.6 MJ/m³.

Crystal structure for Fe16N2 generated by GPSK-300 (3-channel reciprocal-space DiT). 18 sites, min distance 1.183A, selected from 3 candidates.

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Crystal structure for MnGa generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.667A, selected from 3 candidates.

Crystal structure for MnAl generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.657A, selected from 3 candidates.

Crystal structure for FePt generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.699A, selected from 3 candidates.