C7O2H10 Isomer DFT Electron Density
收藏DataCite Commons2024-05-10 更新2024-07-13 收录
下载链接：
https://data.caltech.edu/doi/10.22002/04d1z-1d608
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资源简介：
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))
提供机构：
CaltechDATA
创建时间：
2024-05-10
