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We introduce SurfFlow, an open-source high-throughput workflow packagedesigned for automated first-principles calculations of surface energies inarbitrary crystals. Our package offers a comprehensive solution capable ofhandling multi-element crystals, nonstoichiometric compositions, and asymmetricslabs, for all potential terminations. To streamline the computational process,SurfFlow employs an efficient pre-screening method that discards surfaces withsuspected high surface energy before conducting resource-intensive densityfunctional theory computations. The results generated are seamlessly compiledinto an optimade-compliant database, ensuring easy access and compatibility.Additionally, a user-friendly web interface facilitates workflow submission andmanagement, provides result visualization, and enables the examination of Wulffshapes. SurfFlow represents a valuable tool for researchers looking to exploresurface energies and their implications in a diverse range of systems.

SurfFlow: high-throughput surface energy calculations for arbitrary crystals