chem-sorption-widom

Goal

To determine the initial affinity of a porous material (e.g., MOFs, COFs) for a specific gas molecule at infinite dilution. This is done by computing the Henry coefficient ($K_H$) and the isosteric heat of adsorption ($\Delta H_{ads}$) using Widom insertion, calculating interaction energies with a generic Machine Learning Interatomic Potential (MLIP) such as MACE, FairChem, or MatGL.

Prerequisites

• Input: A relaxed framework structure in CIF (or XYZ) format. The structure should ideally be processed by chem-sorption-relax to ensure proper supercell dimensions.
• Conda environment: Depends on the MLIP used (e.g., fairchem-agent, mace-agent, matgl-agent).

Instructions

1. Perform Widom Insertion: Use the run_widom.py script, specifying the structure, gas, temperature, and your MLIP of choice.