Enhancing AI Research in Nanomaterials: FAIR Compliant Defected Graphene Dataset with STM Images and Transport Properties

This HDF5 dataset organizes data for graphene flakes. At the root level, global metadata and documentation are stored. Each flake is identified by an index and split into two groups: OptGeom (optimized geometry) and OptGeomElectrodes (geometry in an electrode setup).

The OptGeom group contains the flake's atomic numbers, coordinates, number of atoms, and inertia tensor, with attributes such as formation energy. The OptGeomElectrodes group includes similar structural data but adds calculated properties like total energy, ionization potential (IP), electron affinity (EA), band gap, transport current, and STM images.