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Representations and descriptors unifying the study of molecular and bulk systems

Establishing a uniﬁed framework for describing the structures of molecular and periodic systems is a long-standing challenge in physics, chemistry, and material science. With the rise of machine learning methods in these ﬁelds, there is a growing need for such a method. This perspective aims to discuss the development and use of three promising approaches - topological, atom-density, and symmetry-based - for the prediction and rationalisation of physical, chemical and mechanical properties of atomistic systems across different scales and compositions.