Technical things behind MOF+

MOF+ is a web2py application running on the servers of the CMC group using docker. Nginx is used as webserver and MySQL as database backend.

Chemical structures are displayed by a customized version of 3Dmol.js and by SmilesDrawer. For the generation of organic building blocks we use JSME molecular editor [9]. OpenBabel is used to convert the 2D representation to a 3D representation.

Construction and optimization of MOFs is not executed directly at the webserver, instead a small lab cluster is used for this purpose. Fireworks developed by materials project is employed to communicate with the cluster. The LAMMPS molecular mechanics code is used for for geometry optimization of the framework materials. Inputs based on UFF4MOF [4] are generated using Peter Boyd's lammps interface. Pymatgen is employed for the calculation of powder diffraction patterns and Zeo++ for the geometrical analysis.

The custom codes developed within the CMC group for the MOF+ project can be found at github soon.