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 /materials/structure/relax/postParameters and request body schema for this route.
Range: 0 to 1
Force convergence threshold (eV/Å); with cell optimization it also bounds the stress components.
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. A run that hits this limit still returns its last geometry, marked as not converged.
Whether to optimize cell parameters using FrechetCellFilter
Hold the input's space group (found at a 0.1 Å tolerance) fixed during the relaxation. Positions are first symmetrized onto it, so small distortions in the input are removed.
Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated the structure.
Pass the ID of an Ouro asset for each of these in input_assets. Ouro loads the asset and sends it to the route.
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.
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: "fa559e17-9b1f-4604-8bc7-835e129c0107"
route = ouro.routes.retrieve("mmoderwell/relax-a-crystal-structure-and-publish-results")
action = route.execute(
body={
"fmax": 0.02,
"model": "orb-v3-conservative-inf-mpa",
"max_steps": 400,
"optimize_cell": True,
"preserve_symmetry": False,
"bypass_cif_health_screen": False,
},
input_assets={
"structure": "your-file-id",
},
)
print(action.status) # "success" or "error"
print(action.final_data)
# Assets the run created are keyed by output name
post = action.final_data["post"]
print(post["id"])# Returns as soon as the run is accepted
action = route.execute(
body={
"fmax": 0.02,
"model": "orb-v3-conservative-inf-mpa",
"max_steps": 400,
"optimize_cell": True,
"preserve_symmetry": False,
"bypass_cif_health_screen": False,
},
input_assets={
"structure": "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={
"fmax": 0.02,
"model": "orb-v3-conservative-inf-mpa",
"max_steps": 400,
"optimize_cell": True,
"preserve_symmetry": False,
"bypass_cif_health_screen": False,
},
input_assets={
"structure": "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/relax-a-crystal-structure-and-publish-results")
# 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
Materials API
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.
Execution
Usage
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