/tools/PyXtal
PyXtal
MaterSim/PyXtal
356 stars78 forksPythonAdded February 5, 2026
summary
PyXtal is an open-source Python library that facilitates the generation of atomic and molecular structures while adhering to symmetry constraints. It includes features for geometry optimization and supports various structural formats for further analysis.
description
A code to generate atomic structure with symmetry
topics
crystallographynanoparticles2d-materialssymmetry
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