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The advent of pi-stacked layered metal-organic frameworks (MOFs) opened upnew horizons for designing compact MOF-based devices as they offer uniqueelectrical conductivity on top of permanent porosity and exceptionally highsurface area. By taking advantage of the modular nature of these electricallyconductive (EC) MOFs, an unlimited number of materials can be created forapplications in electronic devices such as battery electrodes, supercapacitors,and spintronics. Permutation of structural building blocks including differentmetal nodes and organic linkers results in new systems with unprecedented andunexplored physical and chemical properties. With the ultimate goal ofproviding a platform for accelerated materials design and discovery, here, welay the foundations towards creation of the first comprehensive database ofEC-MOFs with an experimentally guided approach. The first phase of thisdatabase, coined EC-MOF/Phase-I, is comprised of 1,061 bulk and mono-layerstructures built by all possible combinations of experimentally reportedorganic linkers, functional groups and metal nodes. A high-throughput screening(HTS) work flow is constructed to implement density functional theorycalculations with periodic boundary conditions to optimize the structures andcalculate some of their most significantly relevant properties. Since researchand development in the area of EC-MOFs has long been suffering from the lack ofappropriate initial crystal structures, all the geometries and property datahave been made available for the use of the community through the onlineplatform that is developed in the course of this work. This database providescomprehensive physical and chemical data of EC-MOFs as well as convenience ofselecting appropriate materials for specific applications, thus, acceleratingdesign and discovery of EC-MOF-based compact devices.

EC-MOF/Phase-I: A computationally ready database of electrically  conductive metal-organic frameworks with high-throughput structural and  electronic properties