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A code to generate crystal structure

License: MIT License

Python 100.00%

crystallography's Introduction

Crystallography

Python code for the generation and study of crystal structures based on symmetry constraints. Codeveloped by Scott Fredericks and Qiang Zhu at UNLV department of Physics. Distributed under the MIT License.

Current Features:

Random generation of crystals for a given space group and stoichiometry
Generation of molecular crystals, with consideration for each molecule's compatibility with the Wyckoff site symmetry
Easy access to Wyckoff position information, including site symmetry operations and symbols

Dependencies:

SciPy
NumPy
Pandas
Pymatgen
SpgLib for Python
ASE (Only needed for reading chemical symbols)

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