Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps

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Authors: Julien Guénolé, Wolfram G. Nöhring, Aviral Vaid, Frédéric Houllé, Zhuocheng Xie, Aruna Prakash, Erik Bitzek

Journal title: Computational Materials Science

Journal number: 175

Journal publisher: Elsevier BV

Published year: 2020

Published pages: 109584

DOI identifier: 10.1016/j.commatsci.2020.109584

ISSN: 0927-0256