{"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/pyxtal-a-python-library-for-crystal-structure","title":"PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis","arxiv_id":"1911.11123","date":"2019-11-25","proceeding":null,"authors":["Scott Fredericks","Kevin Parrish","Dean Sayre","Qiang Zhu"],"abstract":"We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various systems described by point, rod, layer, and space group symmetries. With only the inputs of chemical composition and symmetry group information, PyXtal can automatically find a suitable combination of Wyckoff positions with a step-wise merging scheme. Further, when the molecular geometry is given, PyXtal can generate different dimensional organic crystals with molecules occupying both general and special Wyckoff positions. Optionally, PyXtal also accepts user-defined parameters (e.g., cell parameters, minimum distances and Wyckoff positions). In general, PyXtal serves three purposes: (1) to generate custom structures, (2) to modulate the structure by symmetry relations, (3) to interface the existing structure prediction codes that require the generation of random symmetric structures. In addition, we provide several utilities that facilitate the analysis of structures, including symmetry analysis, geometry optimization, and simulations of powder X-ray diffraction (XRD). Full documentation of PyXtal is available at \\url{https://pyxtal.readthedocs.io}.","url_abs":"https://arxiv.org/abs/1911.11123v2","url_pdf":"https://arxiv.org/pdf/1911.11123v2.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":"pyxtal-a-python-library-for-crystal-structure","repo_url":"https://github.com/qzhu2017/PyXtal","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}},{"paper_slug":"pyxtal-a-python-library-for-crystal-structure","repo_url":"https://github.com/qzhu2017/PyXtal_FF","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":"https://app.syntology.ai/?focus=1911.11123","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"1911.11123"}},"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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