zeopp-lsmo

High-throughput analysis of crystalline porous materials By Maciej Haranczyk, Chris H Rycroft, Richard L Martin, Thomas F Willems Zeo++ is a software package for high-throughput analysis of structure and topology of crystalline porous materials. For a given material's structure, the code 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 and pore size distributions. The code also offers some aids with structure analysis, e.g. MOF open metal site detection, and simluations, e.g. generation of blocking spheres.

More Information

For more information visit the zeopp-lsmo website.

Available Versions

These versions of zeopp-lsmo are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.