Topology-Based Crystal Constructor (ToBaCCo)

Written in Python, the primary function of the ToBaCCo code is to build all possible crystal structures given a library of chemical building blocks and crystal topology "templates." The first version of the code was co-developed by Prof. Gómez-Gualdrón and Prof. Yamil Colón (University of Notre Dame) during their time at Prof. Randall Snurr's group (Northwestern University). The code can build all types of crystals, but has been primarily used to build hypothesized MOFs. Major upgrades to the code by the CoDe MaTE Lab include i) adding the capability of assigning electronic charges to MOF atoms based on DFT calculations on building blocks, and ii) introduction of graph-theory based algorithms to expand the number of accessible crystal topologies from forty to more than one thousand. Mr. Ryther Anderson has been the leading ToBaCCo developer at the CoDe MaTE Lab. Mr. Andrew Rosen (Northwestern University) has also made contributions to ToBaCCo. Get the software and tutorial materials at: