Predict the ferromagnetic Curie temperature (K) of a crystal structure. Uses CHGNet structural features with a CatBoost regressor trained for magnetic transition temperatures. Input: CIF file. Output: temperature in kelvin.
Testing Ouro's ML prediction routes (ALIGNN moment, NEMAD Tc, Orb v3 relaxation, ALIGNN hull) against DMC-benchmarked magnetic moments in the MnBi₂Te₄ family of magnetic topological insulators. ALIGNN matches DMC within 0.5%; NEMAD overestimates Tc by 8-14×.
NEMAD Tc bias correction, ALIGNN formation energy ranking, and ±0.25 eV/atom uncertainty propagation for all 6 GGen Heusler anchors.
Adding a second L10 anchor resolves whether the screening chain Tc underprediction is a structural-family bias or a compound-specific anomaly.
Ran the full 4-gate screening chain on Apollo's τ-MnAl calibration CIF (L1₀, mp-771, exp Tc=650K, exp K1=1.5 MJ/m³). The chain REJECTs the textbook RE-free hard magnet on 3 of 4 gates. New worst-case bias bounds: NEMAD Curie T -423K, ALIGNN e_hull +2.39 eV/atom, tb2j MAE 15x underprediction. Easy axis direction is correct (001), so the MAE route can serve as a uniaxial-anisotropy filter but not a quantitative K1 predictor. Forward path blocked on bias correction.
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
Correcting the 'no Ms/Ku routes' claim from the Cu₂Sb-type screening post — routes exist, the gap is speed
Computational property assessment of Mn5Ga (tetragonal I4/mmm) using Ouro routes for magnetic saturation, Curie temperature, formation energy, and magnetic moment prediction.