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


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Authors

Deringer, Volker L 
Pickard, Chris J 
Csányi, Gábor 

Abstract

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.

Description

Keywords

cond-mat.mtrl-sci, cond-mat.mtrl-sci

Journal Title

Phys Rev Lett

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

120

Publisher

American Physical Society (APS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Isaac Newton Trust (1624(n))
Isaac Newton Trust (17.08(c))
Leverhulme Trust (ECF-2017-278)
Engineering and Physical Sciences Research Council (EP/P022596/1)