DOI: 10.22002/7vr2f-0r732
title: QM9 DFT Electron Density

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))
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/</p>part001.tar.gz,  5.7 GB  
        
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        part013.tar.gz,  8.0 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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        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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        part035.tar.gz,  8.8 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  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part088.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part089.tar.gz,  9.5 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part089.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part090.tar.gz,  9.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part090.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part091.tar.gz,  8.9 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part091.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part092.tar.gz,  8.7 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part092.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part093.tar.gz,  8.9 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part093.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part094.tar.gz,  8.9 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part094.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part095.tar.gz,  9.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part095.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part096.tar.gz,  8.9 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part096.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part097.tar.gz,  9.1 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part097.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part098.tar.gz,  10.7 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part098.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part099.tar.gz,  9.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part099.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part100.tar.gz,  10.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part100.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part101.tar.gz,  10.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part101.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part102.tar.gz,  10.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part102.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part103.tar.gz,  10.1 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part103.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part104.tar.gz,  9.4 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part104.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part105.tar.gz,  9.4 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part105.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part106.tar.gz,  9.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part106.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part107.tar.gz,  9.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part107.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part108.tar.gz,  9.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part108.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part109.tar.gz,  9.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part109.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part110.tar.gz,  9.5 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part110.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part111.tar.gz,  9.4 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part111.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part112.tar.gz,  9.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part112.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part113.tar.gz,  9.4 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part113.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part114.tar.gz,  10.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part114.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part115.tar.gz,  9.4 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part115.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part116.tar.gz,  9.6 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part116.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part117.tar.gz,  10.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part117.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part118.tar.gz,  10.5 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part118.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part119.tar.gz,  10.6 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part119.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part120.tar.gz,  9.9 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part120.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part121.tar.gz,  10.5 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part121.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part122.tar.gz,  10.9 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part122.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part123.tar.gz,  11.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part123.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part124.tar.gz,  8.8 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part124.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part125.tar.gz,  8.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part125.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part126.tar.gz,  7.5 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part126.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part127.tar.gz,  9.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part127.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part128.tar.gz,  7.7 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part128.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part129.tar.gz,  7.9 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part129.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part130.tar.gz,  6.5 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part130.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part131.tar.gz,  6.3 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part131.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part132.tar.gz,  7.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part132.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part133.tar.gz,  5.7 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part133.tar.gz"
        > <i class="download icon"></i> Download </a></p>

        part134.tar.gz,  6.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/7vr2f-0r732/part134.tar.gz"
        > <i class="download icon"></i> Download </a></p>