Computational Prediction of Hydrogen Storage Capacities in MOFs - PS_Usable_Hydrogen_Storage_Capacity_ML

Machine learning (ML) model predicted usable gravimetric and volumetric hydrogen storage capacities of 820,000 MOFs at 77 K under a pressure swing between 100 and 5 bar. 7 input crystallographic features used for ML predictions are also given. ML models used for the predictions can be accessible via https://sorbent-ml.hymarc.org/.

Header terms: • CSD refc. = CSD Refcode • DB Acr. = Database Acronym • GT = Generic Identity • Calc. Type = Calculation Type • Density = Density in units of gram per cubic centimeter • GSA = Gravimetric Surface Area in units of square meter per gram • VSA = Volumetric Surface Area in units of square meter per cubic centimeter • VF = Void Fraction • PV = Pore Volume in units of cubic centimeter per gram • LCD = Largest Cavity Diameter in units of Angstrom • PLD = Pore Limiting Diameter in units of Angstrom • UG at PS = Usable Gravimetric Hydrogen Capacity at 77K for the pressure swing between 100 and 5 bar in units of weight percent • UV at PS = Usable Volumetric Hydrogen Capacity at 77K for the pressure swing between 100 and 5 bar in units of gram hydrogen per liter • CSFT = Crystal Structure File Type • CSA = Crystal Structure Availability

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