AuToGraFS¶

The Automatic Topological Generator for Framework Structures is a software for the design ang high throughput generation of framework structures such as Metal-Organic Frameworks (MOFs), Zeolites, Covalent-Organic Frameworks (COFs), or any product of reticular chemistry. The underlying library for chemical objects makes extensive use of the Atomic Simulation Environment shipped with the Amsterdam Modeling Suite.

AuToGraFS was developed in the group of Prof. Dr. Heine at Jacobs University Bremen by Dr. M. Addicoat and D. Coupry. While a console application is available under a GNU LGPL license, the version shipped together with the Amsterdam Modeling Suite was heavily modified into a fully importable python library for easy scripting capabilities. The software was also fully integrated into the GUI, and some native functions were developed for added functionality in this particular environment. A database of building units often used in existing MOFs is also provided, to cover basic needs.

The rest of this section is dedicated to a documentation and a demonstration of the usage of both the scripting capabilities and GUI tools from the Automatic Topological Generator for Framework Structures.