A Voronoi tessellation of the unit cell of a zeolite


Zeo++ is a software package for analysis of crystalline porous materials. Zeo++ can be used to perform geometry-based analysis of structure and topology of the void space inside a material, to assemble or alternate structures as well as to generate structure representations to be used in structure similarity calculations. Zeo++ can be used to either analyze a single structure or perform high-throughput analysis of a large database.


Zeo++ calculates the geometrical parameters describing pores. The tool is based on the Voronoi decomposition, which for a given arrangement of atoms in a periodic domain provides a graph representation of the void space. The resulting Voronoi network is analyzed to obtain the diameter of the largest included sphere and the largest free sphere, which are two geometrical parameters that are frequently used to describe pore geometry. Accessibility of nodes in the network is also determined for a given guest molecule and the resulting information is later used to retrieve dimensionality of channel systems as well as in Monte Carlo sampling of accessible surfaces, volumes, pore size distribution histograms as well as other representations such as stochastic ray-trace histograms. The identified guest-inaccessible regions can be also characterized and the corresponding blocking spheres can be generated to faciliate molecular simluations.

Zeo++ can also help with structure analysis. For example, given a material structure, it can detect the number of frameworks and their dimensionality. It can also identify and count Open Metal Sites in desolvated MOF frameworks. Zeo++ offers structure assembly and alternation capabilities. For example, it can be used to substitute Si atoms with Al atoms in zeolites on the course of generation of cation-containing zeolite structures as well as assemble MOF or COF frameworks given molecular building blocks and topology files.

Update: (June 20th 2017) The updated version of Zeo++ has been released. To download this version (denoted 0.3) please go to the download page.