Generate a single candidate crystal structure for a target chemical system and return it directly as a CIF file instead of a ZIP archive. Useful for interactive workflows or chaining into downstream relaxation and screening routes. The response also includes symmetry metadata when it can be inferred from the generated structure.
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.
Chemical system to generate (e.g., 'Li-O' or 'Fe-Co-Ni')
Range: 0 to 10
Diffusion guidance factor. Higher values produce samples that better match the target property but may be less realistic.
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 = "11ef966a-c862-454b-9095-2bef243d5239"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/generate-a-crystal-structure-with-mattergen"
route = ouro.routes.retrieve(route_identifier)
print(route.name, route.visibility)
print(route.metadata)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/generate-a-crystal-structure-with-mattergen")
# Execute the route
action = route.execute(
body={
'chemical_system': 'example_string',
'guidance_factor': 2
},
)
print(action.final_data)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/generate-a-crystal-structure-with-mattergen")
# 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')}")