Dataset Open Access

LDOS/SNAP data for MALA: Beryllium at high temperatures

Fiedler, Lenz; Cangi, Attila

# Authors:

- Fiedler, Lenz (HZDR / CASUS)
- Cangi, Attila (HZDR / CASUS)

# Affiliations:

HZDR - Helmholtz-Zentrum Dresden-Rossendorf
CASUS - Center for Advanced Systems Understanding

# Dataset description

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

# Data generation

Ideal crystal structures were obtained using the Materials Project. (
DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (, VASP). DFT calculations were performed using QuantumESPRESSO.
For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (
The LDOS was preprocessed using MALA.

# Dataset structure

Each temperature folder contains the following folders:

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

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

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