Crystal structure for Nd2Fe14B generated by GPSK-01 (1.2B DiT). 89 sites, min distance 1.668A.

FePt (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

MatterGen generated FeNi4 crystal (space group: I4/m #87, crystal system: tetragonal)

Nd2Fe14B (space group: Pma2 #28, crystal system: orthorhombic, point group: mm2) (missed expected composition: Nd2Fe14B)

Phase diagram of Fe; eabovehull: 0.131218 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -944.8571 eV; energy change = -1878.3887 eV; symmetry: P1 → P1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -249.0482 eV; energy change = -30.2554 eV; symmetry: P1 → Pmma

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -181.1428 eV; energy change = -894.4227 eV; symmetry: P1 → P1

Phase diagram of Nd15Fe89; eabovehull: 0.159609 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -805.2385 eV; energy change = -3169.2094 eV; symmetry: P1 → P1

Phase diagram of Mn16Al23; eabovehull: 0.133221 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -237.7819 eV; energy change = -154.9060 eV; symmetry: P1 → P1

Phase diagram of Ba12Fe112O223; eabovehull: 0.346542 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -2108.4685 eV; energy change = -3354.3147 eV; symmetry: P1 → P1