2026-08-03T02:49:33Z
https://rodare.hzdr.de/oai2d
oai:rodare.hzdr.de:2268
2024-10-24T14:58:47Z
openaire_data
user-rodare
true
3.1
HZDR.RODARE
10.14278/rodare.2268
Fiedler, Lenz
0000-0002-8311-0613
HZDR / CASUS
Cangi, Attila
0000-0001-9162-262X
HZDR / CASUS
LDOS/SNAP data for MALA: Beryllium at high temperatures
Rodare
2023
2023-04-20
https://rodare.hzdr.de/record/2268
https://www.hzdr.de/publications/Publ-36846
https://www.hzdr.de/publications/Publ-39797
10.14278/rodare.2267
https://rodare.hzdr.de/communities/rodare
v1.0.0
Creative Commons Attribution 4.0 International
Open Access
<p># Authors:</p>
<p>- Fiedler, Lenz (HZDR / CASUS)<br>
- Cangi, Attila (HZDR / CASUS)</p>
<p># Affiliations:</p>
<p>HZDR - Helmholtz-Zentrum Dresden-Rossendorf<br>
CASUS - Center for Advanced Systems Understanding</p>
<p># Dataset description</p>
<p>- System: Be256<br>
- Temperature(s): 3750K, 7500K, 10000K<br>
- Mass density(ies): 1.915 gcc<br>
- Crystal Structure: bcc (material mp-20 in the materials project)<br>
- Number of atomic snapshots: 50<br>
- 30 (3750K)<br>
- 10 (7500K)<br>
- 10 (10000)<br>
- Contents:<br>
- ideal crystal structure: no<br>
- MD trajectory: no<br>
- Atomic positions: no<br>
- DFT inputs: no<br>
- DFT outputs (energies): yes<br>
- SNAP vectors: no<br>
- LDOS vectors: yes (partially, see below)<br>
- dimensions: 160x80x80x250<br>
- note: LDOS parameters are the same for all sizes of the unit cell<br>
- trained networks: no</p>
<p># Data generation</p>
<p>Ideal crystal structures were obtained using the Materials Project. (https://materialsproject.org/materials/mp-87/)<br>
DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO.<br>
For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/).<br>
The LDOS was preprocessed using MALA.</p>
<p># Dataset structure</p>
<p>Each temperature folder contains the following folders:</p>
<p>- ldos: holds the LDOS vectors (LDOS was not calculated for all snapshots!)<br>
- dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file</p>
<p>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</p>