Software

• Dislocation Extraction Algorithm (DXA)

The dislocation extraction algorithm is a technique that has been devised recently to extract lattice dislocations contained in an atomistic simulation snapshot of a crystal, to convert them to one-dimensional line segments and to determine their Burgers vectors in a fully automated way.

• Open Visualizaton Tool (OVITO)

OVITO is a scientific visualization and analysis software for large-scale atomistic simulation data.

Pontifix / Pinguin

Pontifix is a program designed to the development of analytic bond-order potentials in the form pioneered by Tersoff, Brenner and others [1,2,3]. It provides capabilities to fit parameter sets to an adjustable set of properties including bond lengths and energies of various structures as well as elastic constants. It is possible to fit several parameter sets simultaneously. Extending the original formalism Pontifix allows not only to include first but also farther neighbors [4]. Finally, Pinguin is a graphical user interface to Pontifix which is based on the Gimp Toolkit (GTK) and in UNIX/Linux environments enables to run Pontifix interactively.