Adsorption-induced deformation of MOFs: a chemo-mechanical eigenstrain model (code and computed data)

Simulation drivers, analysis code, per-framework coupling coefficients and the twelve manuscript figures accompanying the study A chemo-mechanical eigenstrain model for adsorption-induced deformation of MOFs, submitted to the Journal of Chemical Information and Modeling. The model casts CO₂ loading as a stress-free eigenstrain and reduces the adsorption–deformation coupling to one material coefficient, the strain-sensitivity of binding Λ = ∂ln K_H/∂ε. Framework structures are not redistributed here; they come from the CoRE MOF 2019 all-solvent-removed set (doi:10.5281/zenodo.3677685).