chem-sorption-gcmc
OfficialPredict gas adsorption isotherms from MLIP GCMC
Education & Research#mlip#porous materials#gcmc#adsorption isotherm#grand canonical monte carlo#competitive adsorption
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill removes the manual effort of setting up and running adsorption-isotherm simulations for porous materials by automatically executing MLIP-based GCMC calculations and generating uptake/convergence outputs.
Core Features & Use Cases
- Grand Canonical Monte Carlo (GCMC) for host–guest adsorption in porous frameworks using an MLIP backend (MACE, FairChem, MatGL).
- Isotherm point predictions for a single gas at a target temperature/pressure, producing molecule-count and energy traces plus a results JSON.
- Competitive adsorption for a gas mixture via multi-component GCMC to model separation/selectivity at given partial pressures.
Quick Start
Use the chem-sorption-gcmc skill to run a single-component GCMC isotherm point for CO2 at 298 K and 1 bar on a relaxed porous framework CIF file.
Dependency Matrix
Required Modules
asease-mcnumpymatplotlibscipytorch
Components
scriptsexamples
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Please help me install this Skill: Name: chem-sorption-gcmc Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#chem-sorption-gcmc Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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