Metadata-Version: 2.1
Name: Pysimxrd
Version: 0.1.2
Summary: Toolkit for SimXRD database
Author: CaoBin
Author-email: bcao686@connect.hkust-gz.edu.cn
Maintainer: CaoBin
Maintainer-email: bcao686@connect.hkust-gz.edu.cn
License: MIT License
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.5
Description-Content-Type: text/markdown
Requires-Dist: scipy
Requires-Dist: ase
Requires-Dist: spglib
Requires-Dist: pymatgen ==2024.4.13

pysimxrd is a physics-based powder XRD simulation Python package designed to bridge the gap in end-to-end crystal structure identification, particularly where large-scale, high-fidelity training data is lacking. This tool provides a reliable and interpretable alternative to data-driven models, enabling accurate diffraction pattern generation grounded in crystallographic principles.

For details on the underlying methodology, please refer to our paper: "SimXRD-4M" (ICLR 2025).