Universität Stuttgart

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Subject: search.filters.subject.530Institute: search.filters.UBSInstitut.Institut für ComputerphysikAuthor: search.filters.author.Lohrmann, ChristophAuthor: search.filters.author.Tovey, Samuel

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    SwarmRL : building the future of smart active systems
    (2025) Tovey, Samuel; Lohrmann, Christoph; Merkt, Tobias; Zimmer, David; Nikolaou, Konstantin; Koppenhöfer, Simon; Bushmakina, Anna; Scheunemann, Jonas; Holm, Christian
    This work introduces SwarmRL , a Python package designed to study intelligent active particles. SwarmRL provides an easy-to-use interface for developing models to control microscopic colloids using classical control and deep reinforcement learning approaches. These models may be deployed in simulations or real-world environments under a common framework. We explain the structure of the software and its key features and demonstrate how it can be used to accelerate research. With SwarmRL , we aim to streamline research into micro-robotic control while bridging the gap between experimental and simulation-driven sciences. SwarmRL is available open-source on GitHub at https://github.com/SwarmRL/SwarmRL .
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    MDSuite : comprehensive post-processing tool for particle simulations
    (2023) Tovey, Samuel; Zills, Fabian; Torres-Herrador, Francisco; Lohrmann, Christoph; Brückner, Marco; Holm, Christian
    Particle-Based (PB) simulations, including Molecular Dynamics (MD), provide access to system observables that are not easily available experimentally. However, in most cases, PB data needs to be processed after a simulation to extract these observables. One of the main challenges in post-processing PB simulations is managing the large amounts of data typically generated without incurring memory or computational capacity limitations. In this work, we introduce the post-processing tool: MDSuite. This software, developed in Python, combines state-of-the-art computing technologies such as TensorFlow, with modern data management tools such as HDF5 and SQL for a fast, scalable, and accurate PB data processing engine. This package, built around the principles of FAIR data, provides a memory safe, parallelized, and GPU accelerated environment for the analysis of particle simulations. The software currently offers 17 calculators for the computation of properties including diffusion coefficients, thermal conductivity, viscosity, radial distribution functions, coordination numbers, and more. Further, the object-oriented framework allows for the rapid implementation of new calculators or file-readers for different simulation software. The Python front-end provides a familiar interface for many users in the scientific community and a mild learning curve for the inexperienced. Future developments will include the introduction of more analysis associated with ab-initio methods, colloidal/macroscopic particle methods, and extension to experimental data.