Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species

Efficient and accurate machine-learning interpolation of atomic energies in compositions with... Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase quadratically with the number of chemical species. In this paper, we demonstrate that such a scaling can be avoided in practice. We show that a mathematically simple and computationally efficient descriptor with constant complexity is sufficient to represent transition-metal oxide compositions and biomolecules containing 11 chemical species with a precision of around 3 meV/atom. This insight removes a perceived bound on the utility of MLPs and paves the way to investigate the physics of previously inaccessible materials with more than ten chemical species. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species

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Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species

Abstract

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase quadratically with the number of chemical species. In this paper, we demonstrate that such a scaling can be avoided in practice. We show that a mathematically simple and computationally efficient descriptor with constant complexity is sufficient to represent transition-metal oxide compositions and biomolecules containing 11 chemical species with a precision of around 3 meV/atom. This insight removes a perceived bound on the utility of MLPs and paves the way to investigate the physics of previously inaccessible materials with more than ten chemical species.
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Publisher
American Physical Society (APS)
Copyright
Copyright © Published by the American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.014112
Publisher site
See Article on Publisher Site

Abstract

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase quadratically with the number of chemical species. In this paper, we demonstrate that such a scaling can be avoided in practice. We show that a mathematically simple and computationally efficient descriptor with constant complexity is sufficient to represent transition-metal oxide compositions and biomolecules containing 11 chemical species with a precision of around 3 meV/atom. This insight removes a perceived bound on the utility of MLPs and paves the way to investigate the physics of previously inaccessible materials with more than ten chemical species.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 21, 2017

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