Current Research Projects of the Materials Informatics group

The computational materials design department in collaboration with the Technical University Darmstadt and the Ruhr University Bochum developed a workflow to calculate phase diagrams from ab-initio. This achievement is based on the expertise in the ab-initio thermodynamics in combination with the recent advancements in machine-learned interatomic potentials and the continuous development of the pyiron workflow framework. more

While Density Functional Theory (DFT) is in principle exact, the exchange functional remains unknown, which limits the accuracy of DFT simulation. Still, in addition to the accuracy of the exchange functional, the quality of material properties calculated with DFT is also restricted by the choice of finite bases sets.
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The general success of large language models (LLM) raises the question if they could be applied to accelerate materials science research and to discover novel sustainable materials. Especially, interdisciplinary research fields including materials science benefit from the LLMs capability to construct a tokenized vector representation of a large body of literature, larger than the literature any human could read in their lifetime. more

Complex simulation protocols combine distinctly different computer codes and have to run on heterogeneous computer architectures. To enable these complex simulation protocols, the CM department has developed pyiron. more