Graph limit theory provides a rigorous framework for analysing sequences of large graphs by representing them as continuous objects known as graphons – symmetric measurable functions on the unit ...
Crystal structures have a decisive impact on the properties of materials, and research on crystal structures often serves as a starting point for material studies. Crystal structure prediction is a ...
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Machine learning workflow enables faster, more reliable organic crystal structure prediction
During structure relaxation, these structures are refined to identify the most stable configurations using energy minimization. However, random structure generation often produces several low-density ...
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