PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis. 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. 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, PyXtal can generate different dimensional organic crystals with molecules occupying both general and special Wyckoff positions, when the molecular geometry is given. Optionally, PyXtal also accepts user-defined parameters (e.g., cell parameters, minimum distances). In general, PyXtal serves two purposes: (1) it can be used to generate custom structures, (2) it can be interfaced with 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. Full documentation of PyXtal is available at https://pyxtal.readthedocs.io
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- Scott Fredericks, Dean Sayre, Qiang Zhu: PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis (2019) arXiv