Karlsruher Institut für Technologie (KIT)
Modeling and simulation of materials have become crucial in materials design and multiscale simulations. Using high-throughput simulations has allowed researchers to select the most promising materials for experimental studies and gain insights that are otherwise inaccessible through experiments alone. However, the current approach of creating patchwork solutions on a case-by-case basis needs to be revised. It requires extensive scripting, command-line execution, and a deep understanding of various methods and tools for data preparation, transfer, execution, and analysis. This creates issues with reproducibility, reusability, transferability, and flexibility in protocols. In this talk, we will showcase how Scientific Workflows may overcome this barrier, making complex simulation protocols accessible to non-computational specialists while maintaining the same accuracy as that of a computational expert. We will present some of our real-world use cases from the Platform MaterialDigital consortium and the Battery Interface Genome-Materials Acceleration Platform (BIG-MAP) project, demonstrating the impact and value of this solution.
Abstract
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