MOSAEC-DB: a comprehensive database of experimental metal–organic frameworks with verified chemical accuracy suitable for molecular simulations

Abstract

Ongoing developments in computational databases seek to improve the accessibility and breadth of high-throughput screening and materials discovery efforts. Their reliance on experimental crystal structures necessitates significant processing prior to computation in order to resolve any crystallographic disorder or partial occupancies and remove any residual solvent molecules in the case of activated porous materials. Contemporary investigations revealed that deficiencies in the experimental characterization and computational preprocessing methods generated considerable occurrence of structural errors in metal–organic framework (MOF) databases. The MOSAEC MOF database (MOSAEC-DB) tackles these structural reliability concerns through utilization of innovative preprocessing and error analysis protocols applying the concepts of oxidation state and formal charge to exclude erroneous crystal structures. Comprising more than 124k crystal structures, this work maintains the largest and most accurate dataset of experimental MOFs ready for immediate deployment in molecular simulations. The databases' comparative diversity is demonstrated through its enhanced coverage of the periodic table, expansive quantity of structures, and balance of chemical properties relative to existing MOF databases. Chemical and geometric descriptors, as well as DFT electrostatic potential-fitted charges, are included to facilitate subsequent atomistic simulation and machine-learning (ML) studies. Curated subsets—sampled according to their chemical properties and structural uniqueness—are also provided to further enable ML studies in recognition of the strict demand for duplicate structure elimination and dataset diversity in such applications.