Coarse-grained Crystal Graph Neural Networks
Project description
CGCGNet
Coarse-grained crystal graph neural networks
Installation
We strongly recommend the Anaconda distribution of Python (3.10 release is required). You can create and activate a new conda environment with commands
conda create --name cgcgnet python=3.10
conda activate cgcgnet
conda install ipykernel openbabel
CGCGNet can be installed via the following command
pip install cgcgnet
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