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Faculty of Biology, Chemistry & Earth Sciences

Prof. Dr. Margraf – Physical Chemistry V: Theory and Machine Learning

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New Paper on Learning Crystallographic Disorder

Konni's new paper just appeard in Advanced Materials! In this collaboration with Aron Walsh from Imperial College London, we show that the presence of crystallographic disorder in a material can accurately be predicted from its composition, using a recurrent neural network model. This new tool allowed us to screen computational materials databases, revealing that many of the proposed materials will likely display disorder under ambient conditions. This opens the door towards new disorder-aware materials discovery workflows.

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