AuToGraFS: Automatic Topological Generator for Framework Structures

Metal–organic frameworks (MOFs)
and covalent organic frameworks
(COFs) are recently notable examples of highly porous polymer frameworks
with a raft of potential applications. Synthesis of these compounds
is modular, with “connectors” and “linkers”
able to be replaced almost at will in the fabrication of isoreticular
frameworks (frameworks with the same underlying topology). The range
of components available to form such framework structures is vast,
leading to a “combinatorial explosion” problem in predicting
which framework compounds might have a set of desired properties.
Computational investigations can be used in both predictive and explanatory
roles in this research but rely on accurate structural models. In
this work, we present our software, AuToGraFS, Automated Topological
Generator for Framework Structures, and show some of its advanced
functionality in “computational reticular chemistry”.
AuToGraFS is linked to a fully featured force field to produce fully
optimized structures of arbitrary frameworks. AuToGraFS, including
a graphical user interface, is publicly available for download.