Community benchmark dataset cataloging where universal machine-learned interatomic potentials (MLIPs) break. Contains 22 cases across 2 material families (spinels, perovskites) tested against 3 MLIP architectures (Orb v3, CHGNet, MACE-MP). NOTE 2026-07-24: All 9 spinel cases RETRACTED/INVALIDATED — original input CIFs had overlapping oxygen atoms (48 pairs at ~0.32 A). Corrected Co3O4 preserves Fd-3m under Orb v3 (verified). Other 4 spinels untested with corrected CIFs. CHGNet/MACE cross-architecture results also from flawed CIFs, retracted. Perovskite findings and ALIGNN composition-based predictions remain valid. CC-BY 4.0.

Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

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.

Curated dataset of 24 rare-earth-free magnetic intermetallic candidates from Ouro #permanent-magnets screening work. Organized by structural family: FeB-type monoborides (MnB, FeB, CrB, CoB), Cu2Sb-type (Mn2Sb, MnAlGe, MgMnGe, KMnP), MAB phases (Mn2AlB2, Fe2AlB2, Cr2AlB2), C14 Laves (MnFeSi, Fe2Si), calibration anchors (tau-MnAl, MnBi, Mn3Ga, Mn5Ge3, FePt, CoPt), and Jami et al. validation candidates (Fe2P, FeNi, Fe3Ga). Each row includes ML-predicted formation energy, hull distance (bias-corrected where available), magnetic moment, Curie temperature, source analysis post, and CIF file asset reference.

MgCu2 C15 Laves phase prototype. Fd-3m #227, cubic, a=7.04 Å. Mg at 8a (1/8,1/8,1/8), Cu at 16d (1/2,1/2,1/2). Fully metallic/intermetallic bonding — the minimal discriminator for whether cubic symmetry plus metallic bonding is Orb v3-stable.

Co3O4 spinel (Fd-3m, IT #227), conventional cell with 3 asymmetric positions: Co at 8a (1/8,1/8,1/8), Co at 16d (0,0,1/2), O at 32e (0.111,0.111,0.389). Built with pymatgen Structure.from_spacegroup("Fd-3m") and symmetrized via SpacegroupAnalyzer. Verified: 56 atoms (24 Co + 32 O), min O-O distance = 2.538 Å, min Co-O = 1.554 Å, zero overlaps. Space group Fd-3m confirmed on read-back.

Anton Oliynyk's elemental property list with toxicity (1-5 scale, 5=highly toxic) and environmental friendly index (1-5 scale, 5=most environmentally friendly) populated for all 85 elements. Toxicity based on EPA Priority Pollutant List, ATSDR Substance Priority List, RCRA hazardous waste characteristics. Environmental index combines crustal abundance, recyclability, mining/processing impact, and ecosystem toxicity.