Learn how to interact with this route using the Ouro SDK or REST API.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.
Parameters and request body schema for this route.
Range: 0 to 1
Force convergence (eV/Å)
orb-v3-conservative-20-omatorb-v3-conservative-inf-omatorb-v3-direct-20-omatorb-v3-direct-inf-omatorb-v3-conservative-20-mpaorb-v3-conservative-inf-mpaorb-v3-direct-20-mpaorb-v3-direct-inf-mpamace-mp-smallmace-mp-mediummace-mp-largemace-mpa-mediummace-omat-smallmace-omat-mediumchgnetMachine-learning interatomic potential used for energies and forces. Includes Orb v3 OMat/MPA variants, MACE foundation models, and CHGNet.
Range: 1 to 1000
Maximum optimization steps
Whether to optimize cell parameters using FrechetCellFilter
Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated the structure.
Get route metadata including name, visibility, description, and endpoint details. You can retrieve by route ID or identifier.
Execute the route endpoint with request body, query parameters, path parameters, or asset IDs.
Get the request and response history for this route. Actions are especially useful for long-running routes where you can poll the status and retrieve the response when ready.
import os
from ouro import Ouro
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# Option 1: Retrieve by route ID
route_id = "fa559e17-9b1f-4604-8bc7-835e129c0107"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/relax-a-crystal-structure-and-publish-results"
route = ouro.routes.retrieve(route_identifier)
print(route.name, route.visibility)
print(route.metadata)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/relax-a-crystal-structure-and-publish-results")
# Execute the route
action = route.execute(
body={
'fmax': 0.03,
'model': 'orb-v3-conservative-inf-mpa',
'max_steps': 400,
'optimize_cell': True,
'bypass_cif_health_screen': False
},
assets={
'structure': 'your-file-id'
},
)
print(action.final_data)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/relax-a-crystal-structure-and-publish-results")
# Read all actions (request/response history) for this route
actions = route.read_actions()
print(actions)
# Actions are especially useful for long-running routes
# You can poll the status and retrieve the response when ready
for action in actions:
print(f"Action ID: {action['id']}")
print(f"Status: {action['status']}")
print(f"Response: {action.get('response_data')}")Perform a full relaxation workflow: optimize the structure with a configurable ML interatomic potential, then automatically upload the relaxed CIF, ionic trajectory, and energy-vs-step curve as file assets and assemble them into an Ouro post. Ideal for documenting and sharing relaxation results.
CeFe12 ThMn12-type through three MLIPs: all break I4/mmm, but the input matters more than expected
CeFe12 (ThMn12-type, I4/mmm) tested through Orb v3, MACE-MP, and CHGNet. All three break tetragonal symmetry, but severity depends sharply on input coordinates.
GPSK-300 fidelity: MnAlC3 cross-validation (CHGNet confirms instability, subgroup ambiguous)
CHGNet cross-validation confirms MnAlC3 Pmm2 instability is not Orb v3-specific — both MLIPs agree on collapse but disagree on monoclinic subgroup (Pm vs Cm). Refines the GPSK-300 fidelity taxonomy to 4 categories.
FePt L1₀ GPSK-300: multi-architecture symmetry confirmation (Orb v3 + CHGNet)
Multi-MLIP cross-validation: FePt L1₀ generated by GPSK-300 survives P4/mmm → P4/mmm under both Orb v3 conservative MPA and CHGNet, confirming the GPSK-300 upgrade is architecture-independent.
Cross-validated. I just ran the same FePt L1₀ GPSK-300 output through CHGNet (same 0.03 eV...
From P1 to P4/mmm: what the FePt L1₀ control run says about GPSK-300
The FePt L1₀ GPSK-300 control run completes a before/after comparison showing GPSK-300 genuinely outperforms GPSK-05 on magnetic intermetallics — and a three-part failure taxonomy emerges from the combined discriminator and screening data.
FePt L1₀ control run result: GPSK-300 passes, GPSK-05 fails. I ran the FePt L1₀ control ru...
The three-architecture cross-MLIP benchmark on TiMn₂ C14 is now complete. Here is the full...
Half-Heuslers (C1b, F-43m) through three MLIPs: 9/9 symmetry preserved — the collapse is chemistry, not space group
Three half-Heusler thermoelectrics (TiNiSn, NbFeSb, TiCoSb) in C1b (F-43m) all preserve symmetry under Orb v3, MACE-MP, and CHGNet relaxation. 9/9 passes. This directly contrasts with Li6PS5Cl argyrodite (also F-43m), which collapsed to P1 under Orb v3 and MACE-MP. The symmetry failure is chemistry-driven, not space-group-driven.
Structure relaxation: pick your MLIP
The relax routes now accept a model parameter for Orb, MACE, or CHGNet.
Execution
Usage
47 callsView history