{"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/a-symmetry-oriented-crystal-structure","title":"A symmetry-oriented crystal structure prediction method for crystals with rigid bodies","arxiv_id":"2407.21337","date":"2024-07-31","proceeding":null,"authors":["Qi Zhang","Amitava Choudhury","Aleksandr Chernatynskiy"],"abstract":"We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides: $\\text{Li}_3\\text{PS}_4$ and $\\text{Na}_6\\text{Ge}_2\\text{Se}_6$, treating $\\text{PS}_4$ as a tetrahedral rigid body and $\\text{Ge}_2\\text{Se}_6$ as an ethane-like dimer rigid body. Initial trials not only identified the experimentally observed structures of these compounds but also uncovered several novel phases, including a new stannite-type $\\text{Li}_3\\text{PS}_4$ structure and a potential metastable structure for $\\text{Na}_6\\text{Ge}_2\\text{Se}_6$ that exhibits significantly lower energy than the observed phase, as evaluated by density functional theory (DFT) calculations. We compared our results with those obtained using USPEX, a popular CSP package leveraging genetic algorithms. Both methods predicted the same lowest energy structures in both compounds. However, our method demonstrated better performance in predicting metastable structures. The method is implemented with Python code which is available at https://github.com/ColdSnaap/sgrcsp.git.","url_abs":"https://arxiv.org/abs/2407.21337v1","url_pdf":"https://arxiv.org/pdf/2407.21337v1.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":"a-symmetry-oriented-crystal-structure","repo_url":"https://github.com/coldsnaap/sgrcsp","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}