By He Bing, Ye Anjiang, Mi Penghui, Chi Shuting

https://www.bmaterials.cn

https://gitee.com/shuhebing/cavd

CAVD (Crystal structure Analysis by Voronoi Decomposition) is an high-throughput tool that towards better characterization of void space for ionic transport analysis.

Using CAVD, the void space inside ionic crystal can be characterized as the 3D network consisting of interstices, channels between interstices, and bottlenecks of the channels, which are identified and quantified from the position and geometry of Voronoi polyhedra vertices, edges, and faces, respectively. The geometric and topological parameters of the network are then translated into ion transport descriptors. These descriptors form the foundation of machine-learning algorithms to predict and optimize materials properties.

In addition, some libraries are called in our implementation: the symmetry analysis of interstices performed by Spglib; the periodic radical Voronoi decomposition provided by Voro++; the calculation algorithms of channel and connected threshold referenced from Zeo++. All calculations discussed are implemented in the python package CAVD, and the code can be accessed on our repository based on the FAIR principles for the benefit of the broad research community.

1. Download the corresponding .whl package according to the Python version (e.g. cavd-0.1.26-cp37-cp37m-win_amd64.whl).

2. Install cavd library:

   pip install cavd-0.1.26-cp37-cp37m-win_amd64.whl

3. Test that the installation worked using the "test_bmdcom.py" in examples package.

1. Download and unpack the provided cavd package (the following commands will create cavd-0.2.0 directory containing the cavd code;

   gunzip cavd-0.2.0.tar.gz tar xvf cavd-0.2.0.tar

2. Compile Voro++ library

   cd cavd-0.2.0/libs/Voro++/src make

3. Compile the modified Zeo++ source code:

   cd ../../Zeo++ make dylib

4. Install cavd library:

   cd ../../ python setup_linux.py develop

5. Test that the installation worked using the "test_bmdcom.py" in examples package.