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.

• 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

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.

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

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