Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

Abstract Crystalline porous materials have a variety of uses, such as for catalysis and separation. Identifying suitable materials for a given application can, in principle, be done by screening material databases. Such a screening requires automated high-throughput analysis tools that calculate structural properties for all materials contained in a database so they can be compared with search queries, grouped or classified. One important aspect of the structural analysis of materials such as zeolites and metal organic frameworks is the investigation of the geometrical parameters describing pores. Here, we present algorithms and tools to efficiently calculate some of these important parameters. Our tools are 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 and volumes. The presented algorithms are implemented in a software tool, Zeo++, which includes a modified version of the Voro++ library. We present example applications of our algorithms and tools using zeolite frameworks currently listed in the Atlas of Zeolite Frameworks.