submit_scan_workflow
Submit a potential energy surface scan to map molecular coordinates like bonds, angles, or dihedrals using computational chemistry engines.
Instructions
Submit a potential energy surface scan workflow using Rowan v2 API.
Args: initial_molecule: SMILES string to scan scan_settings: JSON string of scan parameters: '{"type": "dihedral"/"bond"/"angle", "atoms": [1-indexed], "start": value, "stop": value, "num": points}' calculation_engine: Computational engine: 'omol25', 'xtb', or 'psi4' calculation_method: Calculation method (depends on engine): 'uma_m_omol', 'gfn2_xtb', 'r2scan_3c' wavefront_propagation: Use previous scan point geometries as starting points for faster convergence name: Workflow name for identification and tracking folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder. max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Performs systematic scans along specified molecular coordinates (bonds, angles, or dihedrals) to map the potential energy surface.
Returns: Workflow object representing the submitted workflow
Example: # Water angle scan result = submit_scan_workflow( initial_molecule="O", # Water SMILES name="Water Angle scan", scan_settings='{"type": "angle", "atoms": [2, 1, 3], "start": 100, "stop": 110, "num": 5}', calculation_method="GFN2-xTB", calculation_engine="xtb" )
This workflow can take 40 minutes to complete.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string to scan | |
| scan_settings | No | JSON string of scan parameters: '{"type": "dihedral"/"bond"/"angle", "atoms": [1-indexed], "start": value, "stop": value, "num": points}' | |
| calculation_engine | No | Computational engine: 'omol25', 'xtb', 'psi4' | omol25 |
| calculation_method | No | Computational method (e.g., 'uma_m_omol', 'gfn2-xtb', 'b3lyp-d3bj') | uma_m_omol |
| wavefront_propagation | No | Whether to use wavefront propagation for scan | |
| name | No | Workflow name for identification and tracking | Scan Workflow |
| folder_uuid | No | UUID of folder to organize this workflow. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend on this calculation. 0 for no limit |