We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling multi-element crystals, nonstoichiometric compositions, and asymmetric slabs, for all potential terminations. To streamline the computational process, SurfFlow employs an efficient pre-screening method that discards surfaces with suspected high surface energy before conducting resource-intensive density functional theory computations. The results generated are seamlessly compiled into an optimade-compliant database, ensuring easy access and compatibility. Additionally, a user-friendly web interface facilitates workflow submission and management, provides result visualization, and enables the examination of Wulff shapes. SurfFlow represents a valuable tool for researchers looking to explore surface energies and their implications in a diverse range of systems.
@article{arxiv.2311.03163,
title = {SurfFlow: high-throughput surface energy calculations for arbitrary crystals},
author = {Firat Yalcin and Michael Wolloch},
journal= {arXiv preprint arXiv:2311.03163},
year = {2023}
}