Fitting of interatomic potentials by a differential evolution algorithm

Published: 9 November 2019| Version 1 | DOI: 10.17632/njj2f9db54.1
Giovani Rech,
Andre Martinotto,
naira balzaretti,
Cláudio Perottoni


All the relevant data, input and output files for the test cases explored in the paper "Fitting of interatomic potentials by a differential evolution algorithm". Inside each of the main folders, one for each material, there's a folder for each of the potentials explored. Inside the folder for each potential, there's a folder for the fitting using differential evolution, a folder for the mapping of the cost function, and, in the case of zirconium tungstate, a folder for the free energy minimization at different temperatures. The files contain python scripts, which controlled the DE algorithm, created input files for GULP and read the output files. All the input and output files generated by these scripts are also included. Inside some of the folders, there are Jupyter notebooks which were used for all the plots and data analysis presented in the main paper. All files with the exeption of the Jupyter notebooks (*.ipynb), are text files.



Computational Materials Science, Differential Evolution