C7O2H10 Isomer DFT Electron Density

DFT electron density computed on geometries of C7O2H10 isomers. Data generated using the Gaussian Plane Waves DFT at the PBE/TZV2P/400Ry level by PySCF. Each tar corresponds to one MD trajectory of an isomer, and geometries in each trajectory are numbered from 0 to 49. {0..49}_rho_22.npy: DFT density in a.u. {0..49}_grid_sizes_22.dat: shape of the density {0..49}_energy_22.dat: DFT ground state energy in a.u. {0..49}_box.dat: box size in angstrom {0..49}_centered.xyz: geometry placed at the center of the box Example of reading the density in Python: import numpy as np rho = np.load("0_rho_22.npy") rho = rho.reshape(*np.loadtxt("0_grid_sizes_22.dat", dtype=int))