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"description": "![\"PyXtal\"](\"https://raw.githubusercontent.com/qzhu2017/PyXtal/master/images/512px_type1.png\")
\n\n[](https://pyxtal.readthedocs.io/en/latest/?badge=latest)\n[](https://github.com/qzhu2017/PyXtal/actions)\n[](https://pypi.org/project/pyxtal/)\n[](https://pypi.org/project/pyxtal/)\n[](https://pepy.tech/project/pyxtal)\n[](https://zenodo.org/badge/latestdoi/128165891)\n[](https://gitter.im/PyXtal/community?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge)\n![](\"https://raw.githubusercontent.com/qzhu2017/PyXtal/master/images/water.gif\")
\n\n\n## Table of content\n- [Introduction](#introduction)\n- [Quick Start](#quick-start)\n- [Current Features](#current-features)\n- [Installation](#installation)\n- [Citation](#citation)\n- [How to contribute?](#how-to-contribute)\n\n\n## Introduction\n\nPyXtal is an open source Python package which was initiated by [Qiang Zhu](http://qzhu2017.github.io) and Scott Fredericks at department of Physics and Astronomy, University of Nevada Las Vegas. The goal of PyXtal is to develop a fundamental library to allow one to design the material structure with a certain symmetry constraint. These structures can exported to various structural formats for further study. See the [documentation](https://pyxtal.readthedocs.io/en/latest/) for more information.\n\nTo contribute to this project, please check [How to contribute?](#how-to-contribute).\n\n## Quick Start\n\n- [Atomic crystal](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/01_atomic_crystals.ipynb)\n- [Molecular crystal](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/02_molecular_crystals.ipynb)\n- [XRD](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/03_pxrd.ipynb)\n\n## Current Features\n\n- Generation of atomic structures for a given symmetry and stoichiometry (0-3D)\n- Generation of molecular crystals (1-3D) with the support of special Wyckoff positions.\n- Structure manipulation via subgroup/supergroup symmetry relation\n- Geometry optimization from built-in and external optimization methods.\n- Internal support of ``cif`` file and many other formats via ``pymatgen`` or ``ASE``.\n- Easy access to symmetry information (e.g., Wyckoff, site symmetry and international symbols).\n- X-ray diffraction analysis and [its online application](https://vxrd.physics.unlv.edu)\n\n## Installation\n\nTo install the code, one just needs to do\n\n```sh\npip install pyxtal\n```\n\nor\n\n```sh\npip install --upgrade git+https://github.com/qzhu2017/PyXtal.git@master\n```\n\n## Citation\n\nFredericks S, Parrish K, Sayre D, Zhu Q\\*(2020)\n[PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis](https://www.sciencedirect.com/science/article/pii/S0010465520304057).\n\\[[arXiv link](https://arxiv.org/pdf/1911.11123.pdf)\\]\n\n```bib\n@article{pyxtal,\ntitle = \"PyXtal: A Python library for crystal structure generation and symmetry analysis\",\njournal = \"Computer Physics Communications\",\nvolume = \"261\",\npages = \"107810\",\nyear = \"2021\",\nissn = \"0010-4655\",\ndoi = \"https://doi.org/10.1016/j.cpc.2020.107810\",\nurl = \"http://www.sciencedirect.com/science/article/pii/S0010465520304057\",\nauthor = \"Scott Fredericks and Kevin Parrish and Dean Sayre and Qiang Zhu\",\n}\n```\n\n## How to contribute?\n\nThis is an open-source project. Its growth depends on the community. To contribute to PyXtal, you don't necessarily have to write the code. Any contributions from the following list will be helpful.\n\n- [](https://github.com/qzhu2017/pyxtal/stargazers)\n the PyXtal project and recommend it to your colleagues/friends\n- Open an [](https://GitHub.com/qzhu2017/pyxtal/issues/) to report the bug or address your wishlist or improve our documentation\n- [](https://github.com/qzhu2017/PyXtal/network/members) the repository and send us the pull request\n\n\n",
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