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pyMolDyn

pyMolDyn is a viewer for atomic clusters, crystalline and amorphous materials in a unit cell corresponding to one of the seven 3D Bravais lattices. The program calculates cavities (vacancies, voids) according to three definitions.

pyMolDyn GUI

Features

  • Interactive viewer based on GR3
  • Computation of cavities in all seven 3D Bravais lattice systems
  • Creation of high resolution images appropriate for publications
  • Video creation from a set of input frames to analyze cavity changes in materials over time
  • Statistics including
    • Surfaces, volumes and surface volume ratios of cavities and domains
    • Pair distribution functions (including cavities), bonds, bond (dihedral) angles
    • Gyration tensor, asphericity, acylindricity
  • Filter for atoms and cavities
  • Batch mode for simultaneous processing of multiple files

Documentation

Further information on supported input formats and the bravais lattice systems can be found on the pyMolDyn documentation page.

A quick introduction to the gui version is also available.

Download

We provide binary software packages for Linux and Mac OS X at our pyMolDyn homepage.

Contact

For questions, bug reports or feature requests please contact Ingo Meyer (software maintainer).