Published May 6, 2024 | Version v1
Dataset Metadata-only

QM9 DFT Electron Density

Creators

  • 1. ROR icon California Institute of Technology

Description

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))

External Files

Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/</p>

part001.tar.gz, 5.7 GB

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part002.tar.gz, 7.3 GB

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part003.tar.gz, 7.4 GB

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part004.tar.gz, 6.6 GB

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part005.tar.gz, 6.8 GB

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part006.tar.gz, 7.4 GB

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part007.tar.gz, 8.8 GB

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part008.tar.gz, 8.4 GB

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part009.tar.gz, 8.2 GB

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part010.tar.gz, 8.7 GB

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part011.tar.gz, 8.4 GB

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part012.tar.gz, 8.3 GB

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part013.tar.gz, 8.0 GB

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part014.tar.gz, 8.7 GB

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part015.tar.gz, 8.5 GB

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part016.tar.gz, 8.6 GB

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part017.tar.gz, 7.8 GB

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part018.tar.gz, 8.1 GB

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part019.tar.gz, 7.8 GB

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part020.tar.gz, 7.8 GB

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part021.tar.gz, 7.3 GB

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part022.tar.gz, 5.7 GB

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part023.tar.gz, 9.3 GB

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part024.tar.gz, 7.5 GB

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part025.tar.gz, 7.5 GB

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part026.tar.gz, 6.9 GB

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part027.tar.gz, 8.4 GB

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part028.tar.gz, 6.9 GB

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part029.tar.gz, 7.2 GB

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part030.tar.gz, 7.4 GB

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part031.tar.gz, 8.8 GB

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part032.tar.gz, 9.2 GB

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part033.tar.gz, 8.9 GB

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part034.tar.gz, 9.4 GB

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part035.tar.gz, 8.8 GB

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part036.tar.gz, 9.1 GB

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part037.tar.gz, 9.9 GB

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part038.tar.gz, 8.0 GB

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part039.tar.gz, 8.2 GB

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part040.tar.gz, 8.6 GB

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part041.tar.gz, 9.2 GB

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part042.tar.gz, 8.2 GB

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part043.tar.gz, 8.4 GB

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part044.tar.gz, 8.3 GB

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part045.tar.gz, 8.2 GB

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part046.tar.gz, 8.1 GB

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part047.tar.gz, 8.4 GB

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part048.tar.gz, 8.4 GB

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part049.tar.gz, 8.4 GB

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part050.tar.gz, 8.1 GB

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part051.tar.gz, 8.6 GB

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part052.tar.gz, 9.1 GB

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part053.tar.gz, 9.9 GB

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part054.tar.gz, 9.6 GB

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part055.tar.gz, 8.4 GB

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part056.tar.gz, 8.8 GB

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part057.tar.gz, 9.4 GB

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part058.tar.gz, 9.8 GB

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part059.tar.gz, 9.7 GB

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part060.tar.gz, 10.1 GB

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part061.tar.gz, 9.9 GB

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part062.tar.gz, 9.5 GB

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part063.tar.gz, 9.1 GB

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part064.tar.gz, 9.2 GB

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part065.tar.gz, 9.2 GB

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part066.tar.gz, 9.0 GB

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part067.tar.gz, 8.7 GB

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part068.tar.gz, 8.6 GB

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part069.tar.gz, 8.9 GB

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part070.tar.gz, 8.8 GB

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part071.tar.gz, 9.0 GB

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part072.tar.gz, 8.7 GB

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part073.tar.gz, 8.6 GB

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part074.tar.gz, 8.7 GB

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part075.tar.gz, 8.6 GB

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part076.tar.gz, 8.6 GB

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part077.tar.gz, 9.0 GB

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part078.tar.gz, 8.8 GB

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part079.tar.gz, 8.7 GB

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part080.tar.gz, 8.6 GB

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part081.tar.gz, 8.5 GB

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part082.tar.gz, 8.6 GB

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part083.tar.gz, 8.6 GB

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part084.tar.gz, 8.5 GB

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part085.tar.gz, 8.9 GB

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part086.tar.gz, 8.8 GB

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part087.tar.gz, 9.5 GB

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part088.tar.gz, 9.2 GB

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part089.tar.gz, 9.5 GB

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part090.tar.gz, 9.3 GB

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part091.tar.gz, 8.9 GB

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part092.tar.gz, 8.7 GB

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</p>

part093.tar.gz, 8.9 GB

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</p>

part094.tar.gz, 8.9 GB

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</p>

part095.tar.gz, 9.2 GB

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</p>

part096.tar.gz, 8.9 GB

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</p>

part097.tar.gz, 9.1 GB

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</p>

part098.tar.gz, 10.7 GB

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</p>

part099.tar.gz, 9.2 GB

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</p>

part100.tar.gz, 10.0 GB

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</p>

part101.tar.gz, 10.0 GB

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</p>

part102.tar.gz, 10.3 GB

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</p>

part103.tar.gz, 10.1 GB

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</p>

part104.tar.gz, 9.4 GB

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</p>

part105.tar.gz, 9.4 GB

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</p>

part106.tar.gz, 9.2 GB

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</p>

part107.tar.gz, 9.3 GB

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</p>

part108.tar.gz, 9.3 GB

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</p>

part109.tar.gz, 9.2 GB

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</p>

part110.tar.gz, 9.5 GB

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</p>

part111.tar.gz, 9.4 GB

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</p>

part112.tar.gz, 9.3 GB

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</p>

part113.tar.gz, 9.4 GB

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</p>

part114.tar.gz, 10.0 GB

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</p>

part115.tar.gz, 9.4 GB

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</p>

part116.tar.gz, 9.6 GB

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</p>

part117.tar.gz, 10.2 GB

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</p>

part118.tar.gz, 10.5 GB

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</p>

part119.tar.gz, 10.6 GB

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</p>

part120.tar.gz, 9.9 GB

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</p>

part121.tar.gz, 10.5 GB

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</p>

part122.tar.gz, 10.9 GB

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</p>

part123.tar.gz, 11.3 GB

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</p>

part124.tar.gz, 8.8 GB

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</p>

part125.tar.gz, 8.3 GB

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</p>

part126.tar.gz, 7.5 GB

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</p>

part127.tar.gz, 9.2 GB

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</p>

part128.tar.gz, 7.7 GB

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</p>

part129.tar.gz, 7.9 GB

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</p>

part130.tar.gz, 6.5 GB

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</p>

part131.tar.gz, 6.3 GB

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</p>

part132.tar.gz, 7.0 GB

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</p>

part133.tar.gz, 5.7 GB

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</p>

part134.tar.gz, 6.2 GB

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</p>

Additional details

Identifiers

DOI
10.22002/7vr2f-0r732

Related works

Is documented by
Text: arXiv:2402.12335v1 (arXiv)

Dates

Available
2024-05-06