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PyXtal: Python Library for Crystal Generation by sougatp is a document available to read on EtoBox.

What is PyXtal: Python Library for Crystal Generation about?

PyXtal is a Python library designed for generating crystal structures with specific symmetries and chemical compositions for atomic and molecular systems. It automates the generation of trial structures based on user-defined inputs such as chemical composition and symmetry group, and includes features for symmetry analysis and geometry optimization. The library supports various symmetry operations and is suitable for modeling zero to three-dimensional crystals, with full documentation available online.

Author

sougatp

Language

EN