Roadmap for MOF+

  • Search for topologies/embeddings (working)
    • The search capabilities in MOF+ go beyond what can be done on RCSR and are designed to serve as a starting point for the RTA. Especially the Advanced search (accessible only for registered users) allows a very detailed search including the classification of vertex geometries by the averaged angle deviation - a novel "fuzzy" comparison method for vertex geometries in 3D embedded nets.
  • Generation of MOF structures with webweaver (working, needs testing)
    • MOF structures can be generated via the weaver code, starting from the searched blueprints and selected BBS.
  • Automated assignment of MOF-FF parameters downloaded form MOF+ (working)
    • Parameters are stored in the relational database on MOF+ and via the "Hierarchical Automated parameter Assignement" (HAPA) these can be used without user intervention.
  • Automated screening of isoreticular isomers by a GA search (in progress)
    • In case of isoreticular isomerism the user can request a search for the most stable isoreticular isomer. A number of low energy structures are availabel in the database and can be compared in energy
  • Automated computation of properties (under development)
    • For framework structures available in the database properties like PXRD data, void volume or geometric surface area can be computed
  • Upload of external structures (under development)
    • Users can upload structures (e.g. computed by periodic DFT or experimental), which are decomposed into the underlying net and the BBs, which are then properly added to the relational database