M3GNet¶
" M3GNet is a new materials graph neural network architecture that incorporates 3-body interactions. A key difference with prior materials graph implementations such as MEGNet 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.
homepage: https://materialsvirtuallab.github.io/m3gnet/
version | toolchain |
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0.2.4 |
foss/2022a |
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