QM9 DFT Electron Density

DFT electron density computed on geometries of QM9 molecules.   Data generated using the Gaussian Plane Waves DFT at the PBE/TZV2P/400Ry level by PySCF.   Each tar contains 1000 folders and each folder corresponds to one QM9 molecule. 

In each folder, 

• rho_22.npy: DFT density in a.u. 
• grid_sizes_22.dat: shape of the density 
• energy_22.dat: DFT ground state energy in a.u. 
• box.dat: box size in angstrom 
• centered.xyz: geometry placed at the center of the box   

Example of reading the density in Python: 

import numpy as np 

rho = np.load("rho_22.npy") 

rho = rho.reshape(*np.loadtxt("grid_sizes_22.dat", dtype=int))