Graph neural network for OPLS force field parameterization
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Updated
May 9, 2024 - Python
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crystal-graph
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PyTorch implementation of a Crystal Graph Convolutional Neural Network (CGCNN) for learning crystal-structure representations and predicting material properties from atomic configurations and local chemical environments.
deep-learning pytorch materials-science materials-informatics graph-convolutional-networks graph-neural-networks computational-materials-science cgcnn crystal-graph
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Updated
Aug 13, 2026 - Python
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