Crystal

The crystal module contains data at the level of crystal. The crystal structures in the database are disorder free – the disorder is removed while parsing the CIF files. A majority of descriptors in this module are obtained from high-throughput electronic structure calculations. More detail on the calculations can be found here. These calculations are performed on structures that have a percolation path. The descriptors in this module are classified into-

Electronic contains descriptors related to electronic structure. Example – bandgap, particle effective mass.
Geometry contains descriptors which are involved in describing the geometry of the structure. Example – number of atoms, space group.
Percolation contains descriptors related to percolation paths in crystal. Example – electronic coupling, percolation path dimension.
Energy contains descriptors for the total energy of the system.