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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

TableJSON Schema
NameRequiredDescriptionDefault
initial_moleculeYesSMILES string to scan
scan_settingsNoJSON string of scan parameters: '{"type": "dihedral"/"bond"/"angle", "atoms": [1-indexed], "start": value, "stop": value, "num": points}'
calculation_engineNoComputational engine: 'omol25', 'xtb', 'psi4'omol25
calculation_methodNoComputational method (e.g., 'uma_m_omol', 'gfn2-xtb', 'b3lyp-d3bj')uma_m_omol
wavefront_propagationNoWhether to use wavefront propagation for scan
nameNoWorkflow name for identification and trackingScan Workflow
folder_uuidNoUUID of folder to organize this workflow. Empty string uses default folder
max_creditsNoMaximum credits to spend on this calculation. 0 for no limit
Behavior4/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

With no annotations provided, the description carries the full burden. It discloses key behavioral traits: it's a submission tool (implies mutation/write operation), mentions 'This workflow can take 40 minutes to complete' (execution time), and describes what the tool does (scans to map potential energy surface). However, it doesn't mention permissions, rate limits, or error handling, which are important for a workflow submission tool.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is well-structured with clear sections (purpose, args, returns, example, note). It's appropriately sized for an 8-parameter tool, but the 'Args:' section is somewhat redundant with the schema. The front-loaded purpose statement is effective, though some sentences could be more concise.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Given the complexity (8 parameters, workflow submission), no annotations, and no output schema, the description does a good job: it explains the purpose, lists parameters, provides an example, and notes execution time. However, it could be more complete by explaining the return value in more detail (beyond 'Workflow object') and mentioning error cases or prerequisites.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters3/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 100%, so the schema already documents all 8 parameters thoroughly. The description adds minimal value beyond the schema by listing parameters in the 'Args:' section, but it doesn't provide additional context like parameter interactions or advanced usage tips. The baseline of 3 is appropriate since the schema does the heavy lifting.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description clearly states the tool's purpose: 'Submit a potential energy surface scan workflow using Rowan v2 API' and 'Performs systematic scans along specified molecular coordinates (bonds, angles, or dihedrals) to map the potential energy surface.' It uses specific verbs ('submit', 'scan', 'map') and distinguishes this from sibling tools like 'submit_basic_calculation_workflow' or 'submit_conformer_search_workflow' by focusing on systematic coordinate scanning.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines3/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The description implies usage context through the example ('Water angle scan') and mentions this is for 'systematic scans along specified molecular coordinates,' but it doesn't explicitly state when to use this tool versus alternatives like 'submit_basic_calculation_workflow' or other sibling workflows. It provides some guidance through the example but lacks explicit when/when-not statements or named alternatives.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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