Self-diffusion coefficients in CaO-Al2O3-SiO2 melts: a high-throughput molecular dynamics approach - simulation scripts

This dataset contains the LAMMPS files, as well as the MATLAB scripts used for the generation and post-processing of the results presented in the paper "Self-diffusion coefficients in CaO-Al2O3-SiO2 melts: a high-throughput molecular dynamics approach", Héléna Verbeeck, Inge Bellemans, and Nele Moelans. DOI: https://doi.org/10.1016/j.matdes.2026.115709 More information on the content of the scripts can be found in the README.txt files in each folder.