C7O2H10 Isomer DFT Electron Density

Description

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))

External Files

Files available via S3 at https://renc.osn.xsede.org/ini210004tommorrell/04d1z-1d608/

Additional details