Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
copied from cf-staging / m3gnetM3GNet 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.
