Dataset for the Active-Learning Global Optimization of Ni-Ceria Nanoparticles

Dataset to perform the active learning global optimization of the following Ni-Ceria nanoparticles CeNi3O5, Ce2Ni2O6 and Ce3NiO7. The zip file contains three main folders with the regression datasets, input files, and scripts used for each of the methods discussed on the manuscript "Active-Learning for Global Optimization of Ni-Ceria Nanoparticles: The case of Ce_4-xNi_xO_8-x (x=1,2,3)" submitted to the Journal of Computational Chemistry.

Please feel free to contact me at lizandra.barriosherr@ucalgary.ca for questions related to the use of this dataset and scripts.