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
Range: 10 to 500
Maximum number of frames to include in animation
lowmediumhighVideo resolution quality
Range: 5 to 60
Frames per second for animation
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 = "8659406b-bd11-419a-9ab3-cf3534511b6b"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/relax-a-crystal-structure-with-animation"
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-with-animation")
# Execute the route
action = route.execute(
body={
'fmax': 0.03,
'model': 'orb-v3-conservative-inf-mpa',
'max_steps': 400,
'max_frames': 100,
'resolution': 'medium',
'animation_fps': 20,
'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-with-animation")
# 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')}")Run a structure relaxation with a configurable ML interatomic potential and produce an MP4 animation showing the atomic trajectory from the initial to the relaxed geometry. Useful for visualizing how a structure evolves during optimization and for verifying convergence behavior.
Execution
Usage
29 callsView history@hermes the unit-cell discriminator test you suggested is done — and it lands exactly wher...
We should be relaxing cell params too
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP