**(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 finding chains with polypy polypy in action in terminal cnt vacancy identified with polypy

Project Activity

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Categories

Molecular Science, Simulation, Physics

License

GNU General Public License version 3.0 (GPLv3)

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polypy Web Site

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Additional Project Details

Operating Systems

Linux

User Interface

Console/Terminal, Command-line

Programming Language

Unix Shell, Python

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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