# cavd

**Repository Path**: shuhebing/cavd

## Basic Information

- **Project Name**: cavd
- **Description**: No description available
- **Primary Language**: Python
- **License**: Not specified
- **Default Branch**: release
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 3
- **Forks**: 2
- **Created**: 2018-07-13
- **Last Updated**: 2025-07-10

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# CAVD: A tool for high-throughput geometric analysis of ionic transport #
By He Bing, Ye Anjiang, Mi Penghui, Chi Shuting 


[https://www.bmaterials.cn](https://www.bmaterials.cn)

[https://gitee.com/shuhebing/cavd](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.


## Install from pypi library ##
1) Run command

   pip3 install cavd --user
  
2) Test cavd  
>python3 batchComDescriptors.py

>python3  testOutVesta.py 

 batchComDescriptors.py, testOutVesta.py  source code are stored in the examples directory.