The code for data extraction, population analysis, and the calculation of the average EN difference for an n-component alloy is included in the file HEA_Population_EN.ipynb. As an example, the code demonstrates these processes specifically for the hydrogen (H) atom. To perform these analyses for other elements, simply replace 'H' with the desired element's name.
R. A. Oshiya; B. Varghese; Datta A. Role of Electronegativity on the Elemental Diversity in High-Entropy Alloys. J. Am. Chem. Soc. 2024, _146 _(26), 17995–18001. DOI: https://pubs.acs.org/doi/10.1021/jacs.4c04342