We present PyXtal, a Python package for crystal structure prediction and symmetry analysis. 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 stepwise merging scheme. 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. The preliminary results on the high-throughput screening of organic crystals will be discussed in this talk.

High-throughput crystal structure prediction from pyXtal

ACS Spring Meeting 2021

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