{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/surfflow-high-throughput-surface-energy","title":"SurfFlow: high-throughput surface energy calculations for arbitrary crystals","arxiv_id":"2311.03163","date":"2023-11-06","proceeding":null,"authors":["Firat Yalcin","Michael Wolloch"],"abstract":"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.","url_abs":"https://arxiv.org/abs/2311.03163v1","url_pdf":"https://arxiv.org/pdf/2311.03163v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"surfflow-high-throughput-surface-energy","repo_url":"https://github.com/fyalcin/surfflow","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}