Symmetrical tilt grain boundaries around the  rotation axis.
Left: Dynamical visualization of the input structure.
Right: Energy plot of the optimized structure.
Grain boundaries are interfaces between differently oriented adjacent crystallites or grains in a polycrystalline material. They affect the material properties dramatically. Due to this, a database of grain boundaries will be created in my project. Due to the multidimensional parameter space the sampling of it is not easy. For this we use a statistical design of experiment, which gets the input of the last grain boundary energy and should give out the parameters of the next grain boundary to sample. This is an interactive process, in which the statistical code is strongly interacting with the atomistic code. Because of that and the large amount of microscopic parameters which are used as starting configurations for the grain boundaries, there are a lot of simulations which need to be prepared, carried out, evaluated, and documented automatically. For that it is important to create a good workflow, which does all of it. The individual steps are currently programmed in python.