Katharina Ueltzen

Code and data for the publication "Can simple exchange heuristics guide us in predicting magnetic properties of solids?"

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

atomate2 is a library of computational materials science workflows

MODNet: a framework for machine learning materials properties