2017/10/28 by Volker L. Deringer, Chris J. Pickard, Gábor Csányi · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.120.156001
published as Phys. Rev. Lett. 120, 156001 (2018)
arxiv created 2017/10/28 · arxiv updated 2018/04/18
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.