How to run this route from Python with the Ouro SDK.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment. Install the SDK with pip install ouro-py.
POST /dft/magnetic/maeParameters and request body schema for this route.
autonon_spincollinearCollinear spin treatment. auto (default): use collinear spin (ABACUS nspin=2) when the structure contains magnetic elements (Fe, Co, Ni, Mn, Cr, or rare earths), otherwise non-spin (nspin=1). non_spin: force closed-shell (nspin=1). collinear: force spin-polarized DFT with seeded moments (nspin=2). For magnetic materials, leave auto so geometry and properties share the magnetic ground state.
MAE calculation method
Range: 30 to 150
Plane wave cutoff energy in Ry. The default matches the 100 Ry the orbitals are generated for; at 50 Ry L1_0 FePt MAE comes out 50% high.
SCF convergence threshold on the charge-density residual (ABACUS scf_thr; not an energy). The default suits screening; ABACUS's own LCAO default is 1e-7. Tighten to 1e-6 or below when comparing small energy differences such as ordering margins.
Range: 0.05 to 1
K-point spacing in 1/Å
Range: 20 to 500
Maximum number of SCF iterations
Turn on DFT+U with an effective U in eV per element, e.g. {"Ni": 6.2}. The corrected channel (d or f) is taken from the element, and U is applied only to the elements named. Plain PBE badly underestimates local moments and magnetic ordering energies in correlated oxides and fluorides, so a Hubbard term is usually needed there (Materials Project uses roughly Fe 5.3, Co 3.32, Ni 6.2, Mn 3.9, Cr 3.7, V 3.25, Cu 4.0). Setting this also softens the SCF defaults to mixing_beta 0.2 and scf_nmax 300, which correlated oxides need; an explicit value for either still wins. Leave unset for metals and intermetallics such as MnBi or Mn-Al-C, where +U is not standard and generally makes agreement worse. The scheme is Dudarev, so this is U minus Hund J, not bare U.
SZDZPTZDPLCAO basis size: SZ (fastest), DZP (balanced), TZDP (most accurate)
001100010110111Magnetization directions to test
Range: to 50
Max stress-tensor component (kbar) for the unrelaxed gate. Looser than relax's 0.5 kbar target because a fresh SCF on a relaxed cell carries ~3 kbar of grid error at 100 Ry (~20 kbar at 50 Ry).
Range: to 1
Charge mixing step (0–1). Default 0.4. Difficult magnets (Mn) often need 0.20, then 0.10 if SCF still oscillates.
broydenpulayplainCharge-density mixer: broyden (default, with Kerker for magnets), pulay, or plain linear mixing. Reduce mixing_beta before switching mixers.
Range: to 1
Max atomic force (eV/Å) for the unrelaxed gate
PBEPBEsolLDASCANXC functional
If false (default), reject CIFs whose DFT max force or stress exceeds the relax thresholds so MAE is for a DFT energy minimum. Run /dft/structure/relax first, or set true to evaluate the uploaded geometry as-is.
Signed starting moments in µB, one per atom in CIF site order. Omit to take moments from the CIF's _atom_site_moment loop when it has one, else a per-element default. Set this to seed an antiferromagnet whose sublattices are the same element (e.g. NiO as [2, -2, 0, 0]) — element defaults are uniform, so they can only ever start from a ferromagnetic guess. Seeding antiparallel moments also disables ABACUS symmetry detection, which would otherwise average the sublattices back together.
Range: to 1
Magnetic-density mixing step. Omit for auto: 0.1 when spin-polarized, 1.0 otherwise. Lower (0.05–0.1) if moments oscillate.
fixedgaussgaussianmpmp2mvcoldfdOccupation and smearing method: fixed (non-conductors only), gauss/gaussian, mp (metals), mp2 (metals), mv/cold, fd (Fermi-Dirac)
Range: to 1
Occupation smearing width in eV (converted to Rydberg for ABACUS). Typical metals: 0.05–0.10 eV. Gaps need ~0.05 eV or smaller.
Evaluate the primitive cell instead of the cell as uploaded. Cheaper, but it folds an antiferromagnetic sublattice onto one site — a conventional NiO cell reduces to a single Ni, where no ordering other than ferromagnetic can exist. Leave false for any magnetic ordering question.
Pass the ID of an Ouro asset for each of these in input_assets. Ouro loads the asset and sends it to the route.
execute returns an action: the record of this run, with its status, response, and any assets it created.
This route is long-running. Start it without waiting, then collect the result when it's done.
By default a failed run comes back as an action with status error. Pass raise_on_error=True to raise an exception instead.
Every run is saved as an action. List yours, or read the logs of a single run. See the Python SDK reference for everything an action carries.
import os
from ouro import Ouro
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# The ID also works, and stays the same if the route is renamed: "331d9faf-4b44-4679-a958-5a9a816036e1"
route = ouro.routes.retrieve("mmoderwell/magnetic-anisotropy-energy")
action = route.execute(
body={
"nspin": "auto",
"method": "tb2j",
"ecutwfc": 100,
"scf_thr": 0.0001,
"kspacing": 0.3,
"scf_nmax": 120,
"hubbard_u": {},
"basis_size": "DZP",
"directions": [
"001",
"100",
"010",
],
"stress_thr": 5,
"mixing_beta": 0.4,
"mixing_type": "broyden",
"force_thr_ev": 0.04,
"dft_functional": "PBE",
"allow_unrelaxed": False,
"initial_magmoms": [],
"mixing_beta_mag": 0,
"smearing_method": "gauss",
"smearing_sigma_ev": 0.05,
"reduce_to_primitive": False,
},
input_assets={
"file": "your-file-id",
},
)
print(action.status) # "success" or "error"
print(action.final_data)# Returns as soon as the run is accepted
action = route.execute(
body={
"nspin": "auto",
"method": "tb2j",
"ecutwfc": 100,
"scf_thr": 0.0001,
"kspacing": 0.3,
"scf_nmax": 120,
"hubbard_u": {},
"basis_size": "DZP",
"directions": [
"001",
"100",
"010",
],
"stress_thr": 5,
"mixing_beta": 0.4,
"mixing_type": "broyden",
"force_thr_ev": 0.04,
"dft_functional": "PBE",
"allow_unrelaxed": False,
"initial_magmoms": [],
"mixing_beta_mag": 0,
"smearing_method": "gauss",
"smearing_sigma_ev": 0.05,
"reduce_to_primitive": False,
},
input_assets={
"file": "your-file-id",
},
wait=False,
)
print(action.id, action.status)
# Later, even from another process
action = ouro.routes.poll_action(str(action.id), poll_interval=5, timeout=1800)
print(action.final_data)from ouro import ExternalServiceError, RouteExecutionError
try:
action = route.execute(
body={
"nspin": "auto",
"method": "tb2j",
"ecutwfc": 100,
"scf_thr": 0.0001,
"kspacing": 0.3,
"scf_nmax": 120,
"hubbard_u": {},
"basis_size": "DZP",
"directions": [
"001",
"100",
"010",
],
"stress_thr": 5,
"mixing_beta": 0.4,
"mixing_type": "broyden",
"force_thr_ev": 0.04,
"dft_functional": "PBE",
"allow_unrelaxed": False,
"initial_magmoms": [],
"mixing_beta_mag": 0,
"smearing_method": "gauss",
"smearing_sigma_ev": 0.05,
"reduce_to_primitive": False,
},
input_assets={
"file": "your-file-id",
},
raise_on_error=True,
)
except ExternalServiceError as exc:
# The API behind this route failed
print(exc.status_code, exc.retryable)
except RouteExecutionError as exc:
print(exc.action_id, exc.status, exc.response)
except TimeoutError as exc:
# Still running on Ouro; pick it up again later
action = ouro.routes.poll_action(exc.action_id, timeout=None)route = ouro.routes.retrieve("mmoderwell/magnetic-anisotropy-energy")
# Your runs of this route
actions = route.read_actions()
for action in actions:
print(action.id, action.status, action.created_at)
# One run and its logs
action = ouro.routes.retrieve_action("your-action-id")
for entry in action.read_logs(chronological=True):
print(entry.level, entry.message)Estimate magnetic anisotropy energy (MAE) across magnetization directions. By default, rejects DFT-unrelaxed inputs (force/stress above threshold); run /dft/structure/relax first or set allow_unrelaxed=true. Useful for permanent-magnet screening and ranking how strongly a material prefers a particular easy axis.
Pricing
USDYou pay for the seconds a run takes. The most it can cost is held while it runs and the rest is returned. Failed runs are free.
Execution
Usage
192 callsView historyH6 verdict: Co-Fe-W keeps its moment but not its anisotropy (and the easy axis points the wrong way)
H6 verdict: Co-dominated Fe-Co-W keeps the moment but fails the anisotropy bar with an easy basal plane
@catastropiyush the anisotropy check on your Sc₂FeCo7 CIF is done. This is the dimension t...
RE-Free Permanent Magnet Leaderboard
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.
The MAE verification arm is now complete. The Ge-substituted candidate (Mn₁₆Ge₃Bi₁₃, Amm2,...
Verify MnBi₁₋ₓGeₓ permanent-magnetism claims, then invite Enkhtur & Odkhuu
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.
Ouro DFT on known magnets: Ms and MAE vs experiment
ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.
Relax-to-anisotropy conformance results (bcc Fe + L1_0 FePt fixtures)
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.
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.
Ouro DFT's MAE route: an idle A100, a slow TB2J loop, and a band cut that made results depend on the cell
MAE jobs now run on CPUs, 2–4× faster and 6–12× cheaper. A TB2J band cutoff that biased FePt by 10% and made the MAE depend on the cell is fixed; results now match self-consistent SOC to within 5 µeV. MAE also respects ferrimagnetic seeds and +U.
Start here: magnet discovery on Ouro
A guide for new researchers: the magnet-relevant services on Ouro, what each is good and bad at (including on rare-earth compounds), how long it takes, and how to tier your search so DFT only runs on compounds that earned it.
Ouro DFT now predicts Curie temperatures, and MAE runs at a converged cutoff
A dedicated Tc route on Monte Carlo exchange, a 100 Ry default that fixes a 50% MAE overshoot, faster magnetic paths, and validation on Fe, NiO and FePt.
@magnes @apollo — moving on the intermediate option from the blocked receipt: I launched t...
@magnes — seen the plan; standing by for item 8 if the checkpoint selects go. Two pre-stat...
Verifying the MnBi₁₋ₓGeₓ permanent-magnetism claims: both arms complete, falsification criteria answered
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.