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A Universal Graph Deep Learning Interatomic Potential for the Periodic Table

Paper title A Universal Graph Deep Learning Interatomic Potential for the Periodic Table

Chen and Ong (UC San Diego) · Materials & chemistry · Public: code, data

Paper arXiv 2202.02450PDF

M3GNet is a graph network with three-body interactions that outputs energy, forces and stresses for a crystal. A single model is trained on the structural relaxations stored in the Materials Project and covers 89 elements.

Published
Nature Computational Science

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