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AuToGraFS: automatic topological generator for framework structures.

Matthew A Addicoat1, Damien E Coupry, Thomas Heine

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Summary
This summary is machine-generated.

We developed AuToGraFS, a software tool for computational reticular chemistry, to automate the generation and optimization of porous framework structures like metal-organic frameworks (MOFs) and covalent organic frameworks (COFs). This addresses the combinatorial challenge in designing new materials with specific properties.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) are advanced porous materials with diverse applications.
  • Their synthesis is modular, enabling the creation of numerous framework structures with varying properties.
  • Predicting optimal framework compositions is challenging due to a vast combinatorial space.

Purpose of the Study:

  • To introduce AuToGraFS, a novel software for automated generation and optimization of framework structures.
  • To demonstrate its utility in computational reticular chemistry for designing MOFs and COFs.
  • To provide a publicly available tool for researchers in the field.

Main Methods:

  • Development of the Automated Topological Generator for Framework Structures (AuToGraFS) software.
  • Integration of a comprehensive force field for accurate structural optimization.
  • Utilizing computational methods to explore the design space of porous frameworks.

Main Results:

  • AuToGraFS successfully generates and optimizes arbitrary framework structures.
  • The software facilitates the exploration of structure-property relationships in MOFs and COFs.
  • Demonstrated advanced functionality in computational reticular chemistry.

Conclusions:

  • AuToGraFS provides an efficient solution to the combinatorial challenge in framework design.
  • The software aids in the accurate modeling and prediction of framework properties.
  • Public availability of AuToGraFS will accelerate research in porous materials.