Solving the inverse materials design problem with alchemical chirality


In a "Science Advances" article, Guido Falk von Rudorff and Anatole von Lilienfeld have shown how the concept of 4-dimensional chirality allows to reduce the combinatorial scaling in materials compound space. This novel symmetry relation deepens our understanding of chemical compound space and enables the establishment of new trends ‘on-the-fly’ and without resorting to empirical observation.


Combing through the “the vast virtual set of all conceivable stable combinations of elements and structural configurations which form matter” is a daunting task in materials design. The paper “Simplifying inverse material design problems for fixed lattices with alchemical chirality” introduces the idea of a new symmetry relation that will allow researchers to simplify the so-called inverse materials design problem.