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COFBuilder

Build possible COF structures from the given unitcell parameters, node and linker.

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1.Installation

git clone https://github.com/Chemwzd/COFBuilder.git
cd COFBuilder
pip install -r requirements.txt

2.How to Build a COF Structure

Terminal

Note: Modify the paths and PSO parameters in RunConstruction.py (the paper uses popsize=1000, iter=100, which will take about 24 hours). For testing purposes, the popsize can be set to 10-100.

cd ./COFBuilder/examples
python RunConstruction.py

All structures generated during the PSO optimization will be saved in basedir, and the best structure from each run will be saved in best_struc_dir.

3.How to Plot the Fitness Values

Terminal

cd ./COFBuilder/examples
python PlotPSOFitness.py

The fitness values from n independent runs will be saved to an image.

Authors

Maintainer

• Zidi Wang (wangzd@shanghaitech.edu.cn)

Code Contributors

• Xiangyu Zhang (zhangxy6@alumni.shanghaitech.edu.cn): Contributed the source code for building sturcture of COF-300, https://github.com/zhangxiangyu6/COF
• Zidi Wang (wangzd@shanghaitech.edu.cn): Rewrite most of the functions in the code and enable the construction of new COF structures.