Machine learning a general purpose interatomic potential for silicon

Autor: Bartók, AP, Kermode, J, Bernstein, N, Csányi, G

Publikováno v: Physical Review X, Vol 8, Iss 4, p 041048 (2018)

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational cost and its

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc0ef4c2d8412afd510e18e96cfddbd8

Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X-Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure of Oxygen-Rich Amorphous Carbon.

Autor: Zarrouk T; Department of Chemistry and Materials Science, Aalto University, Espoo 02150, Finland., Ibragimova R; Department of Chemistry and Materials Science, Aalto University, Espoo 02150, Finland., Bartók AP; Department of Physics, University of Warwick, Coventry CV4 7AL, U.K.; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, U.K., Caro MA; Department of Chemistry and Materials Science, Aalto University, Espoo 02150, Finland.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 May 29; Vol. 146 (21), pp. 14645-14659. Date of Electronic Publication: 2024 May 15.

Machine-learned acceleration for molecular dynamics in CASTEP.

Autor: Stenczel TK; Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom., El-Machachi Z; Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford OX1 3QR, United Kingdom., Liepuoniute G; Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom., Morrow JD; Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford OX1 3QR, United Kingdom., Bartók AP; Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom., Probert MIJ; School of Physics, Engineering and Technology, University of York, York YO10 5DD, United Kingdom., Csányi G; Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom., Deringer VL; Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford OX1 3QR, United Kingdom.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Jul 28; Vol. 159 (4).

Physics-Inspired Structural Representations for Molecules and Materials.

Autor: Musil F; Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland., Grisafi A; Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland., Bartók AP; Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom., Ortner C; University of British Columbia, Vancouver, British Columbia V6T 1Z2, Canada., Csányi G; Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, United Kingdom., Ceriotti M; Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

Publikováno v: Chemical reviews [Chem Rev] 2021 Aug 25; Vol. 121 (16), pp. 9759-9815. Date of Electronic Publication: 2021 Jul 26.

Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model.

Autor: Bartók AP; Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom., Hantal G; Institute of Physics and Materials Science, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, 1190 Vienna, Austria., Pártay LB; Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom.

Publikováno v: Physical review letters [Phys Rev Lett] 2021 Jul 02; Vol. 127 (1), pp. 015701.