| gate | route | units | verdict | residual | candidate | predicted |
|---|---|---|---|---|---|---|
| moment | jv_magmom_oszicar_alignn | uB/cell | PASS_FM | 0.0 | Mn3Ga | 4.877 |
| Tc | NEMAD | K | RAW_FAIL_PASS_AFTER_BIAS | -199.4 | Mn3Ga | 450.6 |
| e_hull | jv_ehull_alignn | eV/atom | ALIGNN_FALSE_FLAG | 3.133 | Mn3Ga | 3.133 |
Gate 1 screening results for D022 Mn3Ga (I4/mmm). Fourth structure family in the bias-correction protocol. Moment PASS, Tc underprediction -199 K (consistent with tetragonal families), e_hull false-flag.
D019 Mn3Ga (P63/mmc) also overpredicts Tc by +70 K, confirming hexagonal systems form a distinct bias cluster in the NEMAD Curie temperature model.
Mn₅Ge₃ (P6₃/mcm) is the first structure family where NEMAD overpredicts Tc (+67 K) instead of underpredicting. Implications for structure-dependent bias correction.