PoreMatMod.jl is an open-source software written in pure Julia for modifying the chemical structure of porous materials, including MOFs, COFs, and porous cage molecules. We modify crystallographic and computational structures using a substructure find-and-replace algorithm with a simple application programming interface. Applications include generation of hypothetical structure libraries by partial or complete replacement of targeted moieties, and inserting unresolved hydrogens, resolving disorder, and removing specific adsorbed or chemisorbed species from experimentally determined crystal structures. We also provide a lightweight graphical interface to facilitate use by researchers of diverse backgrounds.

PoreMatMod.jl: Chemical substructure-based generation of porous materials

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.