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6 search results found

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Graph deep learning library for materials

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Crystal Graph Neural Networks

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Structuregraph Helpers ⭐ 7

Helpers for working with pymatgen structure graphs.

Tensorflow implementation of message passing neural networks for molecules and materials

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