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submit_irc_workflow

Submit an Intrinsic Reaction Coordinate workflow to analyze reaction pathways using computational chemistry methods.

Instructions

Submits an Intrinsic Reaction Coordinate (IRC) workflow to the API.

Args: initial_molecule: SMILES string for IRC calculation method: Computational method for IRC. Options: 'uma_m_omol', 'gfn2_xtb', 'r2scan_3c' preopt: Whether to pre-optimize the transition state before IRC step_size: Step size for IRC path tracing in Bohr (typically 0.03-0.1) max_irc_steps: Maximum number of IRC steps in each direction from TS 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.

Returns: Workflow object representing the submitted IRC workflow

Example: # HNCO + H₂O IRC result = submit_irc_workflow( initial_molecule="N=C([O-])[OH2+]", name="HNCO + H₂O - IRC", preopt=False )

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
initial_moleculeYesSMILES string for IRC calculation
methodNoComputational method for IRC (e.g., 'uma_m_omol', 'gfn2_xtb', 'r2scan_3c')uma_m_omol
preoptNoWhether to pre-optimize the transition state before IRC step
step_sizeNoStep size for IRC path tracing in Bohr (typically 0.03-0.1)
max_irc_stepsNoMaximum number of IRC steps in each direction from TS
nameNoWorkflow name for identification and trackingIRC 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
Behavior3/5

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

With no annotations provided, the description carries full burden. It discloses that this is a submission/write operation ('Submits'), mentions credit spending limits ('Maximum credits to spend'), and describes the return value ('Workflow object'), but doesn't cover important behavioral aspects like error handling, asynchronous nature, execution time, or what happens when max_credits is exceeded.

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 (Args, Returns, Example) and front-loads the purpose. The example is helpful but could be more concise. Some parameter explanations in the description slightly duplicate schema information, but overall it's efficiently organized.

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

Completeness3/5

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

For a complex 8-parameter workflow submission tool with no annotations and no output schema, the description provides adequate basics but lacks important context. It explains what the tool does and parameters but doesn't cover workflow lifecycle, error scenarios, or what the returned 'Workflow object' contains. Given the complexity, more behavioral context would be helpful.

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

Parameters4/5

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

Schema description coverage is 100%, so the baseline is 3. The description adds value by providing an example with specific parameter usage (HNCO + H₂O IRC), clarifying that 'folder_uuid' uses 'Empty string for default folder', and giving typical ranges for 'step_size' (0.03-0.1 Bohr). However, it doesn't explain the computational differences between method options.

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 specific action ('Submits') and resource ('Intrinsic Reaction Coordinate workflow to the API'), distinguishing it from sibling tools like 'submit_basic_calculation_workflow' or 'submit_docking_workflow' by specifying the IRC calculation type. The first sentence provides a complete purpose statement.

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 (HNCO + H₂O IRC) and parameter explanations, but lacks explicit guidance on when to choose this tool over alternatives like 'submit_double_ended_ts_search_workflow' or 'submit_scan_workflow'. No when-not-to-use or prerequisite information is provided.

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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