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Journal
Computational Materials Science
Scopus
ISSN 0927-0256 · Elsevier BV · 3 articles in the index
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Journal Article Full text
Machine learning in materials science: From explainable predictions to autonomous design
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Journal Article Full text
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps
In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or conjugate gradient. Here, an improved version of the fast inertial relaxation engine (fire ) and its…