Dataset - Learning Grain Boundary Segregation Energy Spectra in Polycrystals

Accompanying Dataset for the article "Learning Grain Boundary Segregation Energy Spectra in Polycrystals". The dataset contains 1) an example Jupyter Notebook with all necessary code to train and use the machine learning models outlined in the paper, and 2) a database of segregation spectra of 250+ binary alloys, in the form of LAMMPS text dump files of solvent polycrystals with predicted grain boundary solute segregation energies. Please refer to the README.pdf for detailed file description