Data S2—Segregation in Multicomponent Alloys–PNAS

This dataset contains supplementary data and analysis tools that support "Designing for Cooperative Grain Boundary Segregation in Multicomponent Alloys." It includes: A site-resolved atomic configuration of an aluminum polycrystal with computed grain boundary segregation energies for 40 solute species. A Python pickle file containing the same segregation energy data in dictionary format for analysis. A Jupyter notebook demonstrating how to compute and visualize solute–solute correlation trends.