Discovery of Stable Surfaces with Extreme Work Functions by High‐Throughput Density Functional Theory and Machine Learning (Adv. Funct. Mater. 19/2024)

Machine Learning In article number 2401764, Peter Schindler and co-workers establish the largest work function database using high-throughput ab initio calculations and train an accurate machine learning model to enable rapid predictions of this crucial surface property. This work led to the discovery of several stable surfaces with extreme work functions.