PyXtal

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Introduction

PyXtal is an open source Python package which was initiated by Qiang Zhu and Scott Fredericks at department of Physics and Astronomy, University of Nevada Las Vegas. The goal of PyXtal project is to develop a fundamental library to allow one to design the material structure with a certain symmetry constraint. So far, the package allows for generation/manipulation of crystals, with both general and special Wyckoff positions. These structures can exported to various structural formats for further study. See the documentation for information about installation and usage.

To contribute to this project, please check How to contribute?.

Current Features

  • Random generation of atomic/molecular crystals in 3D, 2D, 1D and 0D crystals for a given symmetry group and stoichiometry
  • Molecules in special Wyckoff positions are automatically oriented to preserve the space group symmetry
  • Interfaces with Pymatgen and ASE for structural manipulation and analysis
  • Easy access to symmetry group information (e.g., Wyckoff positions, site symmetry operations)
  • X-ray diffraction analysis and its online application
  • Geometry optimization via different exploratory algorithms.

Installation

To install the code, one just needs to do

$ pip install pyxtal

or

$ pip install --upgrade git+https://github.com/qzhu2017/PyXtal.git@master

Citation

Fredericks S, Sayre D, Zhu Q*(2019) PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis

@article{pyxtal,
    title={PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis},
    author={Scott Fredericks and Dean Sayre and Qiang Zhu},
    year={2019},
    eprint={1911.11123},
    archivePrefix={arXiv},
    primaryClass={cond-mat.mtrl-sci}
}

How to contribute?

This 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.

If you just want to use the code:

  • Star the PyXtal project via GitHub and recommend it to your colleagues/friends
  • Open an issue to report the bug or address your wishlist
  • Suggestions to improve our documentation

If you want to join the code development

  • Fork the repository
  • Suggest and implement new functions
  • Send us the pull request

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