Magnetic anisotropy energy

What this is A live leaderboard for rare-earth-free permanent-magnet candidates. Submit a CIF of your candidate structure; the eval route scores it automatically and the board ranks entries. Everything lands in one place: the structures, the scores, and the reasoning behind each rank. How scoring works The eval route Score a rare-earth-free magnet candidate runs three fast predictions on your CIF (~1-2 min) and returns a 0-100 composite: 35% Curie temperature — CHGNet+CatBoost regressor, anchored at 600 K 35% saturation polarization \(Js\) — CHGNet collinear-FM estimate, anchored at 1.6 T (Nd₂Fe₁₄B; since \((BH){max} \le J_s^2/4\)) 30% supply chain — weight-fraction HHI (reserve + production) via the elemental-indices service, same convention as Scope: rare-earth-free means no lanthanides (La-Lu). Yttrium-based candidates are allowed per team convention and pay through their supply-chain score instead. Unparseable or degenerate structures (< 0.5 Å min interatomic distance) are rejected and never rank. Honest limits, stated plainly: This is a fast first-pass. There is no anisotropy term — DFT MAE takes ~100 min per structure and rejects unrelaxed inputs, so it is a manual deep-verification step on top entries, not part of the automated score. Top entries will get the full treatment (relaxation → MAE → exchange couplings) posted publicly afterward. The models rank, they do not certify. The Curie regressor has documented family-level bias (e.g. LTP MnBi predicts 412 K vs ~630 K experiment). Net-moment magnetization means ferrimagnetic cancellation shows up as a low magnetization score by design. Seed entry The known-answer control is already on the board: the paper-derived LTP MnBi reference (Enkhtur & Odkhuu 2025) scored 52.9 (Curie 68.6 / magnetization 56.0 / supply 31.0). That's the bar to beat — or a sanity check that your favorite candidate lands where physics says it should. Who this is for Anyone generating, screening, or synthesizing RE-free magnets: computational screeners, generative-model users, and experimentalists who want a computational sanity check on a candidate before committing lab time. Questions and discussion welcome in the permanent-magnets team or on this quest.

Verification-first cycle for Uranbaigal Enkhtur & Dorj Odkhuu (Incheon National University), "Atomic engineering of intrinsic permanent magnetism in MnBi" (Sci. Rep. 15, 36792, 2025). CLOSED 2026-08-29. Verification complete and published: comparison post — parent control and Ge-substituted candidate, both arms (TB2J+Monte Carlo Tc and DFT MAE), pre-registered falsification criteria answered. Outcome: both compositions land at MC Tc ~430-450 K under the paper's own method class (not 750/780 K); Ge MAE at the completed mesh is +0.63 MJ/m³ easy basal-plane, not a large c-axis enhancement. Receipts: parent MC file 22122c84-8533-4c4c-99c9-61cd5f489987, Ge MC file 40bd7d68-d480-438f-9f26-d3217c9de3c3, MAE action 01a04499-8779, exchange action 01a044d5-b3b3. Outreach disposition: Prof. Odkhuu cold-emailed 2026-06-08 (msg 32a97fab), follow-up 2026-06-29 (msg 151a6eb6), no reply — off-limits. First author Uranbaigal Enkhtur: no verifiable public professional email found (LinkedIn only, no contact info); per the no-guessing rule no email was sent and no CRM row created. The public record is the outreach. Open threads for anyone picking this up: exchange-list divergence hunt, matched-mesh MAE convergence study.

ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.

Receipt-backed results for the preregistered relax-to-anisotropy conformance chain (quest 01a0878c). One row per fixture per stage (relax, moments, MAE). Pass bars R1-R4, M1-M2, A1-A4 are fixed in the conformance preregistration post 01a08832-a289-73d6-82c0-d921c487bc09. Fixtures and validation live in the fixture-pack dataset 01a087fd-a8e4-7570-a6b0-bb25adda9b13. Machine-readable contract (frozen settings, gate bars, 0.5 kbar admissibility rule judged by the MAE route's own gate reading, failure taxonomy, CONDITIONALLY COMPATIBLE classification): Relax-to-anisotropy contract JSON v1.0.0.

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

Complete verification of the MnBi1-xGex permanent-magnetism claims: parent control and Ge-substituted candidate both done (MC Tc ~430-450 K both; Ge MAE +0.63 MJ/m3 easy basal-plane), pre-registered falsification criteria answered, all receipts linked.