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MOFChecker: a package for validating and correcting metal-organic framework (MOF) structures.

Xin Jin1, Kevin Maik Jablonka1, Elias Moubarak1

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MOFChecker enhances metal-organic framework (MOF) databases by identifying and correcting structural errors. This ensures reliable data for computational studies, improving MOF discovery for applications like gas adsorption and catalysis.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Metal-organic frameworks (MOFs) are advanced porous materials with diverse applications.
  • Large-scale computational screening of MOFs is crucial for discovering new materials.
  • Existing MOF databases suffer from structural inaccuracies due to experimental limitations.

Purpose of the Study:

  • To introduce MOFChecker, a computational tool for validating and correcting MOF structural data.
  • To improve the quality and reliability of MOF databases for computational screening.
  • To facilitate accurate density functional theory (DFT) optimizations and high-throughput studies of MOFs.

Main Methods:

  • MOFChecker employs algorithms for duplicate structure detection.
  • It performs geometric and charge error checking on MOF structures.
  • Systematic atomic adjustments are used for structure correction, including adding missing components.

Main Results:

  • Evaluation revealed significant errors in established MOF databases, with 38% of structures in CoRE2014 containing errors.
  • MOFChecker successfully identifies and corrects issues like incorrect hydrogen positions, atomic overlaps, and missing elements.
  • The tool enables systematic correction of duplicated structures and addition of missing atoms, linkers, and counterions.

Conclusions:

  • MOFChecker is essential for ensuring the accuracy of MOF structural data.
  • Improved data quality through MOFChecker enhances the reliability of computational screening and DFT studies.
  • This work significantly advances the usability of MOF databases for materials discovery and practical applications.