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High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride

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Somayeh Faraji,1 S. Alireza Ghasemi,1,* Samare Rostami,1 Robabe Rasoulkhani,1 Bastian Schaefer,2 Stefan Goedecker,2 and Maximilian Amsler3 1Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran 2Department of… Click to show full abstract

Somayeh Faraji,1 S. Alireza Ghasemi,1,* Samare Rostami,1 Robabe Rasoulkhani,1 Bastian Schaefer,2 Stefan Goedecker,2 and Maximilian Amsler3 1Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran 2Department of Physics, Klingelbergstrasse 82, 4056 Basel, Switzerland 3Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA (Received 14 November 2016; revised manuscript received 15 January 2017; published 16 March 2017)

Keywords: network potential; accuracy transferability; high accuracy; transferability neural; neural network; potential charge

Journal Title: Physical Review B
Year Published: 2017

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