Phase diagram of Gd2O3 with Orb v3 conservative inf MPA; e_above_hull: 0.001282 eV/atom; predicted_stable: True
Gd₂O₃ bixbyite (Ia-3)
Gd₂O₃ bixbyite structure (Ia-3, No. 206, 80 atoms) built from ICSD-anchored prototype for physics-1 outreach cycle. Source: Nop, Mundy, Smith & Paudyal, npj Comput. Mater. (2025).
When ML gets topology wrong and structure wrong: testing Nop et al.'s misclassified quantum materials through Orb v3
Testing five topological misclassified compounds from Nop et al. (npj Computational Materials 2025) through Orb v3 relaxation and MP convex hull. 3/5 collapsed or degraded, revealing overlap between topology misclassification and structural failure.
Created by route
Calculate energy above the convex hull