As metal–organic frameworks move towards practical application, data for an expanded range of physical properties are needed. Molecular-level modelling and data science can play an important role.
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R.Q.S. has a financial interest in the start-up company NuMat Technologies, which is commercializing metal–organic frameworks.
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Snurr, R.Q. Machine learning heat capacities. Nat. Mater. 21, 1342–1343 (2022). https://doi.org/10.1038/s41563-022-01410-2
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DOI: https://doi.org/10.1038/s41563-022-01410-2