Metadata-Version: 2.1
Name: Pysimxrd
Version: 0.1.0
Summary: XRD simulator
Home-page: https://github.com/Bin-Cao/SimXRD
Author: CaoBin
Author-email: binjacobcao@gmail.com
Maintainer: CaoBin
Maintainer-email: binjacobcao@gmail.com
License: MIT License
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Developers
Classifier: Topic :: Software Development :: Build Tools
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Requires-Python: >=3.5
Description-Content-Type: text/markdown
Requires-Dist: scipy
Requires-Dist: ase
Requires-Dist: pymatgen

Introducing SimXRD, the largest open-source simulation dataset designed for crystallographic informatics, aimed at advancing real-time crystal analysis. It comprises 4,065,346 d-I (lattice plan distance-intensity) powder X-ray diffraction (XRD) patterns alongside corresponding chemical formulas, elemental components, space groups, and crystal systems. These data encompass 119,569 distinct crystal structures and span 33 simulated diffraction conditions, including those mimicking real grain size, internal stress, external temperature variations, instrument drift, and noise. We employ a range of baseline models in this interdisciplinary endeavor to underscore the ML challenges and their evaluation metrics.

SimXRD is freely accessible after filling out the following basic information. For any inconvenience, please feel free to contact Mr. Cao Bin at: bcao686@connect.hkust-gz.edu.cn
