{"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/multi-objective-quality-diversity-for-crystal","title":"Multi-Objective Quality-Diversity for Crystal Structure Prediction","arxiv_id":"2403.17164","date":"2024-03-25","proceeding":null,"authors":["Hannah Janmohamed","Marta Wolinska","Shikha Surana","Thomas Pierrot","Aron Walsh","Antoine Cully"],"abstract":"Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure Prediction methods focus on identifying the most stable solutions that lie at the global minimum of the energy function. This approach overlooks other potentially interesting materials that lie in neighbouring local minima and have different material properties such as conductivity or resistance to deformation. By contrast, Quality-Diversity algorithms provide a promising avenue for Crystal Structure Prediction as they aim to find a collection of high-performing solutions that have diverse characteristics. However, it may also be valuable to optimise for the stability of crystal structures alongside other objectives such as magnetism or thermoelectric efficiency. Therefore, in this work, we harness the power of Multi-Objective Quality-Diversity algorithms in order to find crystal structures which have diverse features and achieve different trade-offs of objectives. We analyse our approach on 5 crystal systems and demonstrate that it is not only able to re-discover known real-life structures, but also find promising new ones. Moreover, we propose a method for illuminating the objective space to gain an understanding of what trade-offs can be achieved.","url_abs":"https://arxiv.org/abs/2403.17164v2","url_pdf":"https://arxiv.org/pdf/2403.17164v2.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":"abstracts"},"code_links":[{"paper_slug":"multi-objective-quality-diversity-for-crystal","repo_url":"https://github.com/adaptive-intelligent-robotics/moqd-csp","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":{"status":"ok"}}],"tasks":[{"task_slug":"diversity","task_name":"Diversity"},{"task_slug":"prediction","task_name":"Prediction"}],"methods":[{"method_slug":"focus","method_name":"Focus"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2403.17164","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2403.17164"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. 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