April 20, 2023 Dataset Open Access

Fiedler, Lenz; Cangi, Attila

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{
  "publisher": "Rodare", 
  "issued": {
    "date-parts": [
      [
        2023, 
        4, 
        20
      ]
    ]
  }, 
  "DOI": "10.14278/rodare.2268", 
  "type": "dataset", 
  "abstract": "<p># Authors:</p>\n\n<p>- Fiedler, Lenz (HZDR / CASUS)<br>\n- Cangi, Attila (HZDR / CASUS)</p>\n\n<p># Affiliations:</p>\n\n<p>HZDR - Helmholtz-Zentrum Dresden-Rossendorf<br>\nCASUS - Center for Advanced Systems Understanding</p>\n\n<p># Dataset description</p>\n\n<p>- System: Be256<br>\n- Temperature(s): 3750K, 7500K, 10000K<br>\n- Mass density(ies): 1.915 gcc<br>\n- Crystal Structure: bcc (material mp-20 in the materials project)<br>\n- Number of atomic snapshots: 50<br>\n&nbsp;&nbsp; - 30 (3750K)<br>\n&nbsp;&nbsp; - 10 (7500K)<br>\n&nbsp;&nbsp; - 10 (10000)<br>\n- Contents:<br>\n&nbsp;&nbsp; - ideal crystal structure: no<br>\n&nbsp;&nbsp; - MD trajectory: no<br>\n&nbsp;&nbsp; - Atomic positions: no<br>\n&nbsp;&nbsp; - DFT inputs: no<br>\n&nbsp;&nbsp; - DFT outputs (energies): yes<br>\n&nbsp;&nbsp; - SNAP vectors: no<br>\n&nbsp;&nbsp; - LDOS vectors: yes (partially, see below)<br>\n&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; - dimensions: 160x80x80x250<br>\n&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; - note: LDOS parameters are the same for all sizes of the unit cell<br>\n&nbsp;&nbsp; - trained networks: no</p>\n\n<p># Data generation</p>\n\n<p>Ideal crystal structures were obtained using the Materials Project. (https://materialsproject.org/materials/mp-87/)<br>\nDFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO.<br>\nFor the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/).<br>\nThe LDOS was preprocessed using MALA.</p>\n\n<p># Dataset structure</p>\n\n<p>Each temperature folder contains the following folders:</p>\n\n<p>- ldos: holds the LDOS vectors (LDOS was not calculated for all snapshots!)<br>\n- dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file</p>\n\n<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>", 
  "title": "LDOS/SNAP data for MALA: Beryllium at high temperatures", 
  "id": "2268", 
  "author": [
    {
      "family": "Fiedler, Lenz"
    }, 
    {
      "family": "Cangi, Attila"
    }
  ], 
  "version": "v1.0.0"
}