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).