CUED Publications database

Data-Driven Learning of Total and Local Energies in Elemental Boron.

Deringer, VL and Pickard, CJ and Csányi, G (2018) Data-Driven Learning of Total and Local Energies in Elemental Boron. Phys Rev Lett, 120. p. 156001. ISSN 0031-9007

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The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms to systematically construct an interatomic potential for boron. Starting from ensembles of randomized atomic configurations, we use alternating single-point quantum-mechanical energy and force computations, Gaussian approximation potential (GAP) fitting, and GAP-driven RSS to iteratively generate a representation of the element's potential-energy surface. Beyond the total energies of the very different boron allotropes, our model readily provides atom-resolved, local energies and thus deepened insight into the frustrated β-rhombohedral boron structure. Our results open the door for the efficient and automated generation of GAPs, and other machine-learning-based interatomic potentials, and suggest their usefulness as a tool for materials discovery.

Item Type: Article
Uncontrolled Keywords: cond-mat.mtrl-sci cond-mat.mtrl-sci
Divisions: Div C > Applied Mechanics
Div C > Materials Engineering
Depositing User: Cron Job
Date Deposited: 01 Nov 2017 20:05
Last Modified: 02 Mar 2021 07:41
DOI: 10.1103/PhysRevLett.120.156001