PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis

25 Nov 2019 Scott Fredericks Dean Sayre Qiang Zhu

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 software provides support for various systems described by point, rod, layer, and space group symmetries... (read more)

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