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research article
Representations and descriptors unifying the study of molecular and bulk systems
December 27, 2019
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.
Type
research article
Web of Science ID
WOS:000504507600001
Authors
Publication date
2019-12-27
Publisher
Published in
Article Number
e26151
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
January 8, 2020
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