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zeopp-lsmo

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Zeo++ (LSMO) - High-throughput analysis of crystalline porous materials

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::zeopp-lsmo

Usage Tracking

0.4.7
0.4.5
0.4.4
0.4.3
0.4.2
5 / 8 versions selected
Downloads (Last 6 months): 0

Description

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++

About

Summary

Zeo++ (LSMO) - High-throughput analysis of crystalline porous materials

Last Updated

Dec 19, 2022 at 22:03

License

LicenseRef-BSD-3-CLAUSE-ZEOPP

Total Downloads

30.2K

Supported Platforms

macOS-arm64
linux-64

Unsupported Platforms

macOS-64 Last supported version: 0.4.4