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cgcnn
cgcnn PublicForked from Andrew-S-Rosen/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
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mofgraph2vec
mofgraph2vec PublicThis is an unsupervised machine learning model to learn Metal-Organic Frameworks (MOFs) representations.
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nvt_parser
nvt_parser PublicCalculate atom importance for adsorption from NVT simulation
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