Identification of polyhedra and quantification of distortions: Polynator (new version 1.5, march 2024) and PolyDis

Files and software for using Polynator 1.5

L. Link, R. Niewa,  J. Appl. Crystallogr. 56 (2023) 1855-1864.

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Improvements to older versions, particularly to 1.4:

  • Improved graph-based search for cages and molecule fragments
  • More flexible ways to define bonds and select ligands
  • Graph-bases search instructions and relationships between models can be created by the user
  • Modifications of the user interface

Polynator is a program that fits model polyhedra to coordination environments by minimizing the squares of vertex deviations. It features a graphical user interface and processes the coordination environments it finds in .cif files with minimal input from the user.

Files for using PolyDis

D. Stoiber, R. Niewa, Z. Kristallogr. 234 (2019) 201-219.

PolyDis is a Microsoft Excel based software that fits model polyhedra by minimizing absolute vertex deviations. It gives the user full control over each coordinate in the coordination environment and fits one polyhedron at a time.

This image shows Rainer Niewa

Rainer Niewa

Prof. Dr. rer. nat.


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