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 /ggen/generateParameters and request body schema for this route.
Chemical formula string, for example 'SiO2' or 'Fe2O3'
Range: 1 to 100
Controls search depth by setting how many candidate crystals to generate and evaluate
Range: 1 to 230
International space-group number (1–230). If not provided, will randomly select from compatible space groups with preference for higher symmetry.
triclinicmonoclinicorthorhombictetragonaltrigonalhexagonalcubicCrystal systems supported by GGen filtering and scoring.
Optional crystal systems to restrict generation to. Ignored when a specific space group is provided.
Runs save these to Ouro. Read them by name from action.final_data.
execute returns an action: the record of this run, with its status, response, and any assets it created.
To avoid blocking on a slow run, start it without waiting and collect the result later.
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: "454b4729-839e-494a-9ea5-ae3eab07570b"
route = ouro.routes.retrieve("mmoderwell/generate-a-crystal-structure-using-ggen")
action = route.execute(
body={
"formula": "example_string",
},
)
print(action.status) # "success" or "error"
print(action.final_data)
# Assets the run created are keyed by output name
file = action.final_data["file"]
print(file["id"])# Returns as soon as the run is accepted
action = route.execute(
body={
"formula": "example_string",
},
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={
"formula": "example_string",
},
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/generate-a-crystal-structure-using-ggen")
# 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)Part of service
GGen
Generate a single candidate crystal structure for a requested formula with exact stoichiometry (e.g. SiO2 or Fe2O3). GGen chooses or validates a compatible space group, samples candidate structures, relaxes them, and returns the best result as a CIF file. Use this when you already know the target composition. To scan across stoichiometries in a chemical system (e.g. Fe-Mn-Si), use Explore a chemical system with GGen instead.
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.
Median and 95th percentile of the last 82 successful runs.
Execution
Usage
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