Potential Optimization Software for Materials (POSMat)
The Potential Optimization Software for Materials package (POSMat) is presented. POSMat is a powerful tool for the optimization of classical empirical interatomic potentials for use in atomic scale simulations, of which molecular dynamics is the most ubiquitous. Descriptions of the empirical formalisms and targetable properties available are given. POSMat includes multiple tools, including schemes and strategies to aid in the optimization process. Samples of the inputs and outputs are given as well as an example for fitting an MgO Buckingham potential, which illustrates how the targeted properties can influence the results of a developed potential. Approaches and tools for the expansion of POSMat to other interatomic descriptions and optimization algorithms are described.
J. A. Martinez et al., "Potential Optimization Software for Materials (POSMat)," Computer Physics Communications Package, vol. 203, pp. 201-211, Elsevier, Jun 2016.
The definitive version is available at https://doi.org/10.1016/j.cpc.2016.01.015
Center for High Performance Computing Research
Keywords and Phrases
Algorithms; Computer Operating Systems; Computer Software; Iterative Methods; Linux; Molecular Dynamics; Open Source Software; Optimization; Problem Oriented Languages; Software Testing; Atomic-Scale Simulations; Atomistic Simulations; Catalogue Identifiers; Interatomic Potential; Iterative Optimization; Optimization Algorithms; Optimization Software; Potential Development; Materials Properties; Optimization; Software
International Standard Serial Number (ISSN)
Article - Journal
© 2016 Elsevier, All rights reserved.
01 Jun 2016