Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -107.7573 eV; energy change = -0.1209 eV; symmetry: I4/mmm → I4/mmm
RE-free PM lab shortlist
Single working shortlist of 250 RE-free permanent-magnet candidates ranked deterministically for laboratory triage. Requires a CIF and calculated saturation magnetization; MAE, Curie temperature, and hull distance are retained when available and missing evidence is explicitly penalized via . Score weights: magnetic 0.40, synthesizability 0.30, supply concentration (HHI) 0.15, toxicity 0.15. CIF and source-dataset references are native links. Generated by rank-re-free-magnets v5; config fingerprint 319914cfce92.
RE-free permanent magnet candidates
Comprehensive compilation of 4,324 rare-earth-free permanent magnet candidate compounds from all CIF files on the Ouro platform, joined with all existing non-ALIGNN route calculation results. Properties sourced from: Calculate magnetic anisotropy energy (DFT MAE), Calculate energy above the convex hull, Predict Curie temperature, Calculate phonon dispersion, Relax a crystal structure, Magnetic moments (DFT), Ground-state SCF, Band gap, and Band structure routes. ALIGNN predictions are excluded per requirement. File reference columns link to both unrelaxed and relaxed CIF versions. Action reference columns link to the specific route execution that produced each property value. Properties are sparse — only existing calculations are included, no new calculations were run.
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.