Potential Optimization Software for Materials (POSMat)

Published: 9 August 2016| Version 1 | DOI: 10.17632/shgx2kbr79.1
Jackelyn A. Martinez,
Aleksandr Chernatynskiy,
Dundar E. Yilmaz,
Tao Liang,
Susan B. Sinnott,
Simon R. Phillpot


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.



Natural Sciences