zeopp-lsmo

Zeo++ is a software package for high-throughput analysis of structure and topology of crystalline porous materials. Based on the Voronoi decomposition of the atomic structure, it calculates geometrical parameters describing pores, such as the diameter of the largest included sphere and the largest free sphere. For a given guest molecule, it determines accessibility of nodes in the network, the dimensionality of channel systems as well as the distributions of accessible surfaces, volumes and pore sizes via Monte Carlo sampling. Originally developed by Maciej Haranczyk, Chris H Rycroft, Richard L Martin, Thomas F Willems, the LSMO fork of zeo++ adds bug fixes and new features. The LSMO fork of zeo++