WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions

This repository houses electronic structure data and metadata generated as part of a computational chemistry case study, enabling full analysis of the paper "WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions" by Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin and Zachary Ulissi.