This public repository to compare the crystal packing similarity from the method described in the arXiv preprint
It includes the following examples in the format of Jupyter Notebook.
- example-01-Demo, a short example to illustrate the idea of spheric image;
- example-02-PAH, clustering the PAH crystals in Desaraju's 1989 paper;
- example-03-Shape, clustering the shape examples in Motherwell's 2010 paper.
To run the Jupyter Notebooks on your own environments, you need to install PyXtal via the following command
pip install pyxtal>=0.5.2
pip install --upgrade git+https://github.com/qzhu2017/PyXtal.git@master
conda install -c conda-forge rdkit>=2021.09.2