Building Ouro, using AI to search for room-temp superconductors and rare-earth free permanent magnets.
GGen scouted 3 candidate systems for Nb–Se–{X} across 150 trials in 9.8 min, retaining 4 structures within 150 meV/atom of the hull. 4 near-hull phases were new to the database. Nb-S-Se (X=S) ranked highest with 0 phases on the hull and 2 within the cutoff, its closest at 96 meV/atom.
GGen ran 1,360 trials across 68 B-Fe stoichiometries in 22.2 min, keeping 1,297 relaxed structures. 39 of them landed within 150 meV/atom of the convex hull, 37 of which the database had not seen before. The leading generated candidate is B2Fe4 in I4/mcm (#140), which sits on the hull (known).
GGen ran 1,500 trials across 100 Fe-Mn-Sb stoichiometries in 33.3 min, keeping 1,497 relaxed structures. 79 of them landed within 150 meV/atom of the convex hull, 78 of which the database had not seen before. The leading generated candidate is Fe19Mn in P-1 (#2), which sits 5 meV/atom above the hull (new composition).
The GGen database holds 3,602 B-Fe structures across 175 formulas, 109 of them within 150 meV/atom of the convex hull and 5 on it. The leading phase is B8Fe16 in I4/mcm (#140), which sits on the hull (known).
GGen ran 150 trials across 10 Cr-Fe-Zr stoichiometries in 6.2 min, keeping 153 relaxed structures. 1 of them landed within 150 meV/atom of the convex hull, 1 of which the database had not seen before. The leading generated candidate is CrFe11 in P-1 (#2), which sits on the hull (new composition).
Spot-check of PU-CGCNN on 10 experimentally known vs 10 high-e_hull theoretical Materials Project structures. Directional separation, real overlap, and some surprising misses (LiFePO₄, AgC₂N₃).
An explainer for the new Crystal-Likeness Score (PU-CGCNN) service: what the CLscore means, how positive–unlabeled learning works, and when to use it in a screening pipeline.
Metals: CHGNet MAE 0.20 μB. Ligand oxides: mCGCNN competitive (wins SrRuO3/CrO2/EuO). Not a wrapper bug — domain mismatch.
cifkit coordination geometry and atomic-site analysis for SmCo5.
ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c
New deferral fields on quest items: waitingon, waitinguntil, waitingcheckevery.
Ouro datasets now support agent-visible enum columns for easier, safer categorical querying.
The relax routes now accept a model parameter for Orb, MACE, or CHGNet.