m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
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M3GNet is a new materials graph neural network architecture that incorporates 3-body interactions. A key difference with prior materials graph implementations is the addition of the coordinates for atoms and the 3×3 lattice matrix in crystals, which are necessary for obtaining tensorial quantities such as forces and stresses via auto-differentiation.
Summary
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Last Updated
Nov 19, 2022 at 16:31
License
BSD-3-Clause
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GitHub Repository
https://github.com/materialsvirtuallab/m3gnetDocumentation
http://materialsvirtuallab.github.io/m3gnet