A popular heuristic derived from the Kanamori-Goodenough-Anderson rules of superexchange connects bond angles and magnetism in certain transition metal compounds. We evaluate the fulfillment of this h...

High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of...

Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interato...

npj Computational Materials - Chemical ordering and magnetism in face-centered cubic CrCoNi alloy