{"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/coarse-grained-versus-fully-atomistic-machine","title":"Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks","arxiv_id":"2305.05536","date":"2023-05-09","proceeding":null,"authors":["Zoé Faure Beaulieu","Thomas C. Nicholas","John L. A. Gardner","Andrew L. Goodwin","Volker L. Deringer"],"abstract":"Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB$_{2}$ phases. We test the validity of this assumption by comparing simplified and fully atomistic machine-learning models for local environments in ZIFs. Our work addresses the central question to what extent chemical information can be \"coarse-grained\" in hybrid framework materials.","url_abs":"https://arxiv.org/abs/2305.05536v1","url_pdf":"https://arxiv.org/pdf/2305.05536v1.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":"coarse-grained-versus-fully-atomistic-machine","repo_url":"https://github.com/zoefaurebeaulieu/cg-gpr","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"coarse-grained-versus-fully-atomistic-machine","repo_url":"https://github.com/tcnicholas/hzif-data","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}