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

SUBMITTER: Gibaldi M 

PROVIDER: S-EPMC11784282 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature