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research article

Representations and descriptors unifying the study of molecular and bulk systems

Rossi, Kevin  
•
Cumby, James
December 27, 2019
International Journal Of Quantum Chemistry

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 rationalization of physical, chemical, and mechanical properties of atomistic systems across different scales and compositions.

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