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