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8 bar) higher than the best materials in the original database. The structures of some promising MOFs successfully used the finally optimized material genes for the two application conditions, and their performances were also confirmed by subsequent molecular simulations. The best materials can respectively reach a storage amount of 580 cm3(STP)/g at 35 bar and a working capacity of 218 cm3(STP)/cm3 between 65 and 5.8 bar. An analysis of the top 100 materials predicted from our method revealed that the choice of organic linkers has a sys
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