April 20, 2023 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. (https://materialsproject.org/materials/mp-87/)
DFT-MD calculations were performed using the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP). DFT calculations were performed using QuantumESPRESSO.
For the VASP calculations, the standard VASP pseudopotentials were used. For Quantum Espresso, pslibrary was used (https://dalcorso.github.io/pslibrary/).
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