porous cage molecule The Simon Ensemble research group in the School of Chemical, Biological, and Environmental Engineering at Oregon State University

open-source software

Xtals.jl logo

Xtals.jl is a Julia package to work with crystal structures.

Github page: github.com/SimonEnsemble/Xtals.jl

PoreMatMod.jl logo

PoreMatMod.jl is a Julia package to modify crystal structures. Given an atomic structure, PoreMatMod.jl operates as a substructure find-and-replace tool.

Github page: github.com/SimonEnsemble/PoreMatMod.jl

PorousMaterials.jl logo

PorousMaterials.jl is a pure-Julia package for classical molecular modeling of adsorption in porous crystals such as metal-organic frameworks (MOFs).

Github page: github.com/SimonEnsemble/PorousMaterials.jl


Controlz.jl is a Julia package to explore concepts in process dynamics and control.

Github page: github.com/SimonEnsemble/Controlz.jl

pyIAST logo

pyIAST predicts mixted-gas adsorption isotherms in a nanoporous material from pure-component gas adsorption isotherms using Ideal Adsorbed Solution Theory (IAST).

Github page: github.com/CorySimon/pyIAST