April 20, 2023 Dataset Open Access

Fiedler, Lenz; Cangi, Attila

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    <subfield code="a">&lt;p&gt;# Authors:&lt;/p&gt;

&lt;p&gt;- Fiedler, Lenz (HZDR / CASUS)&lt;br&gt;
- Cangi, Attila (HZDR / CASUS)&lt;/p&gt;

&lt;p&gt;# Affiliations:&lt;/p&gt;

&lt;p&gt;HZDR - Helmholtz-Zentrum Dresden-Rossendorf&lt;br&gt;
CASUS - Center for Advanced Systems Understanding&lt;/p&gt;

&lt;p&gt;# Dataset description&lt;/p&gt;

&lt;p&gt;- System: Be256&lt;br&gt;
- Temperature(s): 3750K, 7500K, 10000K&lt;br&gt;
- Mass density(ies): 1.915 gcc&lt;br&gt;
- Crystal Structure: bcc (material mp-20 in the materials project)&lt;br&gt;
- Number of atomic snapshots: 50&lt;br&gt;
&amp;nbsp;&amp;nbsp; - 30 (3750K)&lt;br&gt;
&amp;nbsp;&amp;nbsp; - 10 (7500K)&lt;br&gt;
&amp;nbsp;&amp;nbsp; - 10 (10000)&lt;br&gt;
- Contents:&lt;br&gt;
&amp;nbsp;&amp;nbsp; - ideal crystal structure: no&lt;br&gt;
&amp;nbsp;&amp;nbsp; - MD trajectory: no&lt;br&gt;
&amp;nbsp;&amp;nbsp; - Atomic positions: no&lt;br&gt;
&amp;nbsp;&amp;nbsp; - DFT inputs: no&lt;br&gt;
&amp;nbsp;&amp;nbsp; - DFT outputs (energies): yes&lt;br&gt;
&amp;nbsp;&amp;nbsp; - SNAP vectors: no&lt;br&gt;
&amp;nbsp;&amp;nbsp; - LDOS vectors: yes (partially, see below)&lt;br&gt;
&amp;nbsp;&amp;nbsp;&amp;nbsp;&amp;nbsp;&amp;nbsp;&amp;nbsp;&amp;nbsp; - dimensions: 160x80x80x250&lt;br&gt;
&amp;nbsp;&amp;nbsp;&amp;nbsp;&amp;nbsp;&amp;nbsp; - note: LDOS parameters are the same for all sizes of the unit cell&lt;br&gt;
&amp;nbsp;&amp;nbsp; - trained networks: no&lt;/p&gt;

&lt;p&gt;# Data generation&lt;/p&gt;

&lt;p&gt;Ideal crystal structures were obtained using the Materials Project. (https://materialsproject.org/materials/mp-87/)&lt;br&gt;
DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO.&lt;br&gt;
For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/).&lt;br&gt;
The LDOS was preprocessed using MALA.&lt;/p&gt;

&lt;p&gt;# Dataset structure&lt;/p&gt;

&lt;p&gt;Each temperature folder contains the following folders:&lt;/p&gt;

&lt;p&gt;- ldos: holds the LDOS vectors (LDOS was not calculated for all snapshots!)&lt;br&gt;
- dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file&lt;/p&gt;

&lt;p&gt;Please note that the numbering of the snapshots is contiguous per temperature/mass density/number of atoms, and only data used in publications has been uploaded at this point&lt;/p&gt;</subfield>
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