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https://github.com/mir-group/nequip
Sharing some things I'm learning as I work on temperature ramping simulations. The goal of these simulations is to learn how a material's lattice changes with temperature, as thermal expansion, decomp
Good read. Well written, very detailed and thorough. Great contribution.
M3GNet seems like a pretty popular MLIP model. Depending on the pipeline we build out, we may want to increase throughput with a model that can help us with MD and electronics predictions.