Package: wnpp
Owner: Andrius Merkys <[email protected]>
Severity: wishlist
* Package name : zeo++
Version : 0.3+ds
Upstream Author : Maciej Haranczyk et al.
* URL : https://www.zeoplusplus.org
* License : BSD-3-clause
Programming Lang: C++
Description : analysis of crystalline porous materials
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.
Remark: This package is to be maintained with Debichem Team at
https://salsa.debian.org/debichem-team/zeoplusplus
