CUED Publications database

Physics-inspired structural representations for molecules and materials

Musil, F and Grisafi, A and Bartók, AP and Ortner, C and Csányi, G and Ceriotti, M Physics-inspired structural representations for molecules and materials. (Unpublished)

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Abstract

The first step in the construction of a regression model or a data-driven analysis framework for matter at the atomic scale involves transforming the Cartesian coordinates that describe the positions of the atoms in the form of a representation that obeys the same symmetries as the properties of interest, and in general reflects the physical nature of the problem. The link between properties, structures, their physical chemistry and their mathematical description is strongest when it comes to applications aimed at determining a precise correspondence between atomic configurations and the quantities that one might compute by a quantum mechanical electronic-structure calculation or measure experimentally. The development of atomic-scale representations have played, and continue to play, a central role in the success of machine-learning methods that rely on this correspondence, such as interatomic potentials, as well as generic property models, structural classifiers and low-dimensional maps of structures and datasets. This review summarizes the current understanding of the nature and characteristics of the most commonly used structural and chemical descriptions of molecules and materials, highlighting the deep underlying connections between different frameworks, and the ideas that lead to computationally efficient and universally applicable models. It gives examples of recent applications to a diverse set of chemical and materials science problems, and outlines the open questions and the most promising research directions in the field.

Item Type: Article
Uncontrolled Keywords: physics.chem-ph physics.chem-ph
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 22 Jan 2021 20:24
Last Modified: 18 Feb 2021 15:51
DOI: