Supplementary Data for "MLIP-MC: A Framework for Adsorption Simulations using Machine-Learned Interatomic Potentials"

This repository contains the supporting data and scripts accompanying the publication "MLIP-MC: A Framework for Adsorption Simulations using Machine-Learned Interatomic Potentials." It includes example input files for Grand Canonical Monte Carlo (GCMC) and Widom insertion simulations using the FairChem ODAC23 model, crystal structure files (CIF format) for the metal–organic frameworks studied (Mg-MOF-74, ZIF-4, and ZIF-8), a CO2 molecular geometry, processed simulation results for all pressures and frameworks, and Python scripts used for data analysis and figure generation.

Contents:

Example inputs: Shell scripts for running Widom insertion and GCMC simulations for each MOF.

Framework structures: CIF files for Mg-MOF-74, ZIF-4, and ZIF-8, along with an XYZ file for CO₂.

Results: Processed CSV data from GCMC simulations and Widom insertions across all pressures and MOFs.

Scripts: Python scripts for plotting adsorption isotherms, isosteric heats of adsorption, and Widom insertion results.