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

TL;DR

PyXtal is a Python library that automates the generation, analysis, and modulation of crystal structures with specific symmetries, supporting both atomic and molecular systems for materials discovery.

Contribution

PyXtal introduces a versatile, user-friendly Python package for generating and analyzing symmetric crystal structures, integrating structure creation, symmetry analysis, and XRD simulation.

Findings

Supports various symmetry groups including point, rod, layer, and space groups.

Automates structure generation from chemical composition and symmetry data.

Provides utilities for structure analysis and powder XRD simulation.

Abstract

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 soft ware 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, when the molecular geometry is given, PyXtal can generate different dimensional organic crystals with molecules occupying both general and special Wyckoff positions. Optionally, PyXtal also accepts user-defined parameters (e.g., cell parameters, minimum distances and Wyckoff positions). In general, PyXtal serves three purposes: (1) to generate custom structures, (2) to modulate the structure by symmetry relations, (3) to interface the 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 (XRD). Full documentation of PyXtal is available at \url{https://pyxtal.readthedocs.io}.