Node and edge data to construct molecular charge transport networks for MADN from different DFT functionals

Node and edge data for multiscale modeling of charge transport in amorphous MADN for different exchange-correlation functionals. Based on the basic PBE0 hybdrid functional the amount of Hartree-Fock exhange was varied, and site energies and electronic coupling elements determined.PBE0_weight_nodes.txt contains the molecule index, x,y,z coordinates (in nm), E (in eV).
PBE0_weight_edges.txt contained the pair indices and the squared electronic coupling element (in ev^2).