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

Physical Review Letters
Volker L DeringerGábor Csányi

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.

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 16, 2006·Physical Review Letters·Chris J Pickard, R J Needs
Feb 14, 2007·Journal of the American Chemical Society·Michiel J van SettenRobert A de Groot
Feb 3, 2009·Nature·Artem R OganovVladimir L Solozhenko
Feb 5, 2009·Journal of the American Chemical Society·Tadashi OgitsuGiulia Galli
Jun 13, 2009·Physical Review Letters·E Yu ZarechnayaS I Simak
Oct 16, 2009·Angewandte Chemie·Barbara Albert, Harald Hillebrecht
May 21, 2010·Physical Review Letters·Albert P BartókGábor Csányi
Mar 17, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chris J Pickard, R J Needs
Jun 28, 2011·Physical Review Letters·Swastik MondalNatalia Dubrovinskaia
Jan 27, 2015·Angewandte Chemie·Mary Anne WhiteTadashi Ogitsu
Mar 21, 2015·Physical Review Letters·Zhenwei LiAlessandro De Vita
Dec 19, 2015·Science·Andrew J MannixNathan P Guisinger
Jul 21, 2016·Angewandte Chemie·Roald HoffmannDavide M Proserpio
Sep 3, 2016·Physical Review Letters·Qi AnWilliam A Goddard
Nov 9, 2016·The Journal of Chemical Physics·Jörg Behler
Nov 20, 2016·Chemistry : a European Journal·Laura-Alice JantkeThomas F Fässler
Mar 9, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Volker L DeringerDavide M Proserpio

❮ Previous
Next ❯

Citations

Apr 11, 2019·Physical Chemistry Chemical Physics : PCCP·Samad HajinazarAleksey N Kolmogorov
Sep 6, 2019·Advanced Materials·Volker L DeringerGábor Csányi
Jun 5, 2020·Angewandte Chemie·Volker L DeringerDavide M Proserpio
Sep 22, 2020·Faraday Discussions·Daniel J ColeGábor Csányi
Oct 8, 2018·The Journal of Chemical Physics·Søren A MeldgaardBjørk Hammer
Mar 14, 2020·Physical Review Letters·Malthe K Bisbo, Bjørk Hammer
Jul 28, 2020·The Journal of Chemical Physics·Patrick RoweAngelos Michaelides
Jul 26, 2018·Faraday Discussions·Volker L DeringerChris J Pickard
Nov 10, 2018·The Journal of Chemical Physics·Tian Xie, Jeffrey C Grossman
Jun 9, 2020·The Journal of Chemical Physics·Fabien BrieucDominik Marx
Sep 7, 2020·The Journal of Chemical Physics·Mariia Karabin, Danny Perez
Aug 11, 2020·The Journal of Chemical Physics·Howard YanxonQiang Zhu
Oct 30, 2018·Physical Chemistry Chemical Physics : PCCP·Wilfredo Ibarra-HernándezAldo H Romero
Sep 17, 2020·The Journal of Chemical Physics·Christoph SchranOndrej Marsalek
Oct 27, 2020·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Scott M WoodleyR Catlow
Oct 31, 2020·Nature Communications·Volker L DeringerGábor Csányi
Jan 8, 2021·Nature·Volker L DeringerStephen R Elliott
Feb 16, 2021·The Journal of Physical Chemistry. a·William C WittChris J Pickard
Feb 25, 2021·Nature Communications·Justin S SmithKipton Barros
Nov 20, 2020·Chemical Reviews·Julia Westermayr, Philipp Marquetand
May 29, 2021·Nature Materials·Pascal FriederichAlán Aspuru-Guzik
Jul 2, 2021·The Journal of Physical Chemistry Letters·Maksim KulichenkoSergei Tretiak
Jul 27, 2021·Chemical Reviews·Felix MusilMichele Ceriotti
Sep 4, 2018·The Journal of Physical Chemistry. B·Felix C MocanuStephen R Elliott
Apr 23, 2020·The Journal of Physical Chemistry Letters·Xin ChenFeng Pan
Aug 17, 2021·Chemical Reviews·Volker L DeringerGábor Csányi
Nov 20, 2019·Journal of Chemical Theory and Computation·Christoph SchranDominik Marx
Aug 17, 2020·Accounts of Chemical Research·Bingqing ChengGabor Csanyi
Feb 23, 2019·Journal of Chemical Theory and Computation·Max VeitGábor Csányi
Jan 10, 2020·The Journal of Physical Chemistry. a·Yunxing ZuoShyue Ping Ong
Apr 14, 2020·Journal of Chemical Theory and Computation·Christoph SchererTristan Bereau
Sep 3, 2020·ACS Central Science·Sungwon KimYousung Jung
Sep 22, 2020·The Journal of Physical Chemistry Letters·Qunchao TongJijun Zhao
Mar 11, 2020·Journal of Chemical Theory and Computation·Chiara PanosettiJohannes T Margraf
Sep 15, 2021·Proceedings of the National Academy of Sciences of the United States of America·Christoph SchranAngelos Michaelides

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Review. B, Condensed Matter
O H Nielsen, R M Martin
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Volker L DeringerDavide M Proserpio
© 2022 Meta ULC. All rights reserved