Agent skill
monte-carlo
Install this agent skill to your Project
npx add-skill https://github.com/majiayu000/claude-skill-registry/tree/main/skills/other/other/monte-carlo
SKILL.md
Monte Carlo Simulations
Grand Canonical Monte Carlo (GCMC) and related ensemble simulations for gas adsorption, mixture separation, and thermodynamic property estimation in porous materials (MOFs, zeolites, covalent organic frameworks).
Sub-Skills
| Sub-Skill | Directory | Description |
|---|---|---|
| Gas Adsorption | gas-adsorption/ |
GCMC adsorption isotherms, Henry coefficients, mixture selectivity, and heat of adsorption using RASPA3 |
Method Decision Guide
What Monte Carlo property do you need?
Single-component adsorption isotherm (loading vs pressure)?
--> gas-adsorption/ (GCMC at multiple pressures)
Henry coefficient / heat of adsorption at infinite dilution?
--> gas-adsorption/ (Widom insertion method)
Mixture selectivity (e.g., CO2/N2)?
--> gas-adsorption/ (multi-component GCMC)
Diffusion in pores?
--> Consider MD instead (molecular-dynamics/ in thermal-properties/)
--> Or use RASPA3 with MSD tracking in NVT/NVE ensemble
Framework: need charges for polar molecules (CO2, H2O)?
--> gas-adsorption/ covers charge assignment strategies
Tool
All Monte Carlo simulations use RASPA3 (raspa3 binary). RASPA3 uses JSON-based input files (simulation.json) rather than the legacy RASPA2 text format. Official examples are at /usr/share/raspa3/examples/.
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