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lichman0405

raspa-mcp

by lichman0405

plot_isotherm

Generate a PNG adsorption isotherm plot for a single MOF from pressure-loading data, typically from RASPA simulation output. Visualize the isotherm for quick insight.

Instructions

Generate a single-MOF adsorption isotherm plot (PNG).

isotherm_data is a list of dicts, each with at least:

  • a pressure field ("pressure_Pa", "pressure_bar", or "pressure_kPa")

  • a loading field (default key: "loading_mol_kg")

Typical source: the "isotherm" list returned by parse_raspa_output() when multiple pressure-point simulations are run and their outputs placed in sub-directories named by pressure value.

pressure_unit: unit of pressure values in isotherm_data (Pa, bar, kPa). loading_key: key name for the loading column (e.g. "loading_mol_kg", "loading_mg_g", "loading_cm3_STP_g"). output_path: absolute path where the PNG file will be saved.

Returns: {"status": "ok", "path": ..., "n_points": ...} or {"status": "error", "message": ...}

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
moleculeNo
frameworkNo
loading_keyNoloading_mol_kg
output_pathYes
isotherm_dataYes
pressure_unitNoPa
temperature_KNo
Behavior4/5

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

With no annotations, the description carries the full burden of behavioral disclosure. It explains the input format (list of dicts), required fields, units, and return values (success/error), including the output path and point count. It does not mention potential error conditions or edge cases, but provides enough for safe invocation.

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 a purpose sentence, bullet-pointed parameter explanations, and a return format note. It is appropriately sized for the tool's complexity—not too verbose, but every detail is useful. Could be slightly tighter, but front-loading is effective.

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?

For a 7-parameter tool with no annotations or output schema, the description covers the core inputs and output format comprehensively. It explains the data structure and return schema, and gives a typical usage scenario. Missing documentation of the three optional parameters is acceptable given their simplicity and default values.

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 0%, so the description must compensate. It thoroughly explains isotherm_data (list of dicts with pressure/loading fields), pressure_unit (Pa/bar/kPa), loading_key (examples), and output_path (absolute path). It omits molecule, framework, and temperature_K, but those are fairly self-explanatory and have defaults, so the added value is high.

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 opens with 'Generate a single-MOF adsorption isotherm plot (PNG)', which is a specific verb+resource that clearly distinguishes it from the sibling tool plot_isotherm_comparison. The rest of the description reinforces this scope, making the tool's purpose unambiguous.

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

Usage Guidelines4/5

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

It provides clear context by stating the typical source ('the isotherm list returned by parse_raspa_output()') and the single-MOF scope, which implies when to use it versus a comparison tool. However, it does not explicitly name plot_isotherm_comparison as the alternative for multi-MOF plots, so exclusion is implied rather than stated.

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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