It is increasingly common that atomistic simulations such as molecular dynamics or structural relaxation are used as engines that drive more complex simulation tasks, for example, the computation of phase diagrams or the search for novel materials with specific properties, etc.

The workflow along the simulation chain then becomes an integral part of research and for transparent and reproducible results or for transferring to other materials systems it is essential that the workflow along the simulation chain is well documented.

At this workshop leading international researchers will give an introduction to simulations and workflows that they use in their research. In the afternoons hands-on tutorials using pyiron will enable the participants to set up their own simulation tasks and workflows.


POTENTIALS collaboration and Scientific Network: Assessment of Atomistic Simulations

The workshop is organized as part of the POTENTIALS collaboration with PIs Karsten Albe, Jörg Behler, Ralf Drautz, Matous Mrovec, Jörg Neugbauer, Jochen Rohrer, Alexander Stukowski in collaboration with the scientific network "Assessment of Atomistic Simulations" headed by Yury Lysogorskiy with funding from the German Science Foundation (DFG).