SmNiO2 infinite-layer nickelate, P4/mmm, a=3.88 c=3.31. Parent of Sm-based IL nickelate from Yang et al. Nat. Commun. 2026.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -16.1762 eV; energy change = -1.8162 eV; symmetry: P4/mmm → P4/mmm
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
ML predictions (ALIGNN Tc, Debye, eDOS, formation energy, Orb v3 relaxation) vs experimental values for 4 infinite-layer nickelates from Yang et al. Nat. Commun. 2026. Tc model completely misses the c-axis vs Tc trend.