Technical things behind MOF+
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 . 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  are generated using Peter Boyd's lammps interface. Pymatgen is employed for the calculation of powder diffraction patterns and Zeo++ for the geometrical analysis.