polypy

**(9 march 2016) this project is continued on github : http://jaapkroe.github.io/polypy **

Python script to analyze (shortest-path) rings in structures read from xyz-files. It can be useful for example to identify defects in crystal structures or molecules.

Features

Shortest-path ring search using Franzblau statistics [Phys. Rev. B 44, 4925]
Output structures marked for visualization (see screenshots)
detect subgraphs; defect clusters; atom chains; neighbor shells
Progress bars!

Project Samples

graphene sheet with stone-wales and other defects

Project Activity

See All Activity >

License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

Linux

User Interface

Command-line, Console/Terminal

Programming Language

Python, Unix Shell

Related Categories

Unix Shell Molecular Science Software, Unix Shell Simulation Software, Unix Shell Physics Software, Python Molecular Science Software, Python Simulation Software, Python Physics Software

Registered

2010-10-11

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