Fullrmc, a rigid body reverse monte carlo modeling package enabled with machine learning and artificial intelligence

Journal of Computational Chemistry
Bachir Aoun

Abstract

A new Reverse Monte Carlo (RMC) package "fullrmc" for atomic or rigid body and molecular, amorphous, or crystalline materials is presented. fullrmc main purpose is to provide a fully modular, fast and flexible software, thoroughly documented, complex molecules enabled, written in a modern programming language (python, cython, C and C++ when performance is needed) and complying to modern programming practices. fullrmc approach in solving an atomic or molecular structure is different from existing RMC algorithms and software. In a nutshell, traditional RMC methods and software randomly adjust atom positions until the whole system has the greatest consistency with a set of experimental data. In contrast, fullrmc applies smart moves endorsed with reinforcement machine learning to groups of atoms. While fullrmc allows running traditional RMC modeling, the uniqueness of this approach resides in its ability to customize grouping atoms in any convenient way with no additional programming efforts and to apply smart and more physically meaningful moves to the defined groups of atoms. In addition, fullrmc provides a unique way with almost no additional computational cost to recur a group's selection, allowing the system to go out of local...Continue Reading

Citations

Jul 1, 2017·Journal of Synchrotron Radiation·Matthias J YoungLiming Dai
Jan 21, 2020·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Tony HeyJeyarajan Thiyagalingam
May 2, 2020·Acta Crystallographica. Section A, Foundations and Advances·Long YangSimon J L Billinge
Jul 7, 2018·Acta Crystallographica. Section A, Foundations and Advances·Daniel OldsKatharine Page
Apr 28, 2020·Physical Review Letters·James W E DrewittOliver T Lord
Mar 16, 2017·Journal of Molecular Graphics & Modelling·Weihong ZhangJoseph E Curtis
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Apr 21, 2020·ACS Applied Materials & Interfaces·Matthias J YoungJeffrey W Elam
Nov 3, 2021·Acta Crystallographica. Section A, Foundations and Advances·Robert J KochEmil S Bozin

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