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
| Name | Required | Description | Default |
|---|---|---|---|
| molecule | No | ||
| framework | No | ||
| loading_key | No | loading_mol_kg | |
| output_path | Yes | ||
| isotherm_data | Yes | ||
| pressure_unit | No | Pa | |
| temperature_K | No |