LDOS/SNAP data for MALA: Beryllium at high temperatures

# Authors: - Fiedler, Lenz (HZDR / CASUS)<br> - Cangi, Attila (HZDR / CASUS) # Affiliations: HZDR - Helmholtz-Zentrum Dresden-Rossendorf<br> CASUS - Center for Advanced Systems Understanding # Dataset description - 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 # Data generation 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. # Dataset structure Each temperature folder contains the following folders: - 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 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