J. Kryeziu, A. Buldin, C.R.C. Rego, W. Wenzel
Institute of Nanotechnology, KIT, Karlsruhe, Germany
Harnessing scientific workflows for advanced material simulations with SimStack
In material science, advancing material design hinges on comprehensive multi-scale simulations. These simulations, spanning vast spatial and temporal scales, necessitate the intricate combination of multiple sophisticated software tools. This complexity arises as both quantum and macroscopic properties must be seamlessly integrated to achieve an accurate description of a material, often demanding High-Performance Computing (HPC) resources. Scientific workflows play a crucial role in this context . One tool that provides domain scientists low-barrier access to these methods is the workflow framework SimStack . It provides a graphical drag-and-drop user interface to streamline these sophisticated protocols, and automate the technical components of the task like file transfer or job submission on HPC resources. By employing a simple templating approach, user-friendly workflows can be provided for complex simulation protocols with minimal effort. This talk will explore SimStack's design principles and technical features. We'll further illustrate its practical utility through two examples: a multi-scale simulation of charge transport in an OLED  and a workflow from the Platform MaterialDigital demonstrator, emphasizing the integration of semantic data from tensile tests.