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lappa | 2 years ago

Not a material science expert, however per their paper, they use DFT to verify the stability, then use the verification status to improve the model.

>candidate structures filtered using GNoME are evaluated using DFT calculations with standardized settings from the Materials Project. Resulting energies of relaxed structures not only verify the stability of crystal structures but are also incorporated into the iterative active-learning workflow as further training data and structures for candidate generation

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