We employed the reactive force field for ZIF materials introduced by Yang et al. Consisting in a parametrization of ReaxFF, 12 a flavor of reactive force fields, it has since then been used in several computational studies of ZIF glasses. Initially developed for the study of Zn-imidazolate complexes in aqueous solution at room temperature, and validated with ab initio data for these systems, 18 this reactive force field was then transferred and used to generate amorphous ZIFs.