2026-04-21T17:39:07Z
https://rodare.hzdr.de/oai2d
oai:rodare.hzdr.de:3746
2025-05-15T09:35:29Z
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3.1
HZDR.RODARE
10.14278/rodare.3746
Fiedler, Lenz
0000-0002-8311-0613
HZDR
Cangi, Attila
0000-0001-9162-262X
HZDR
Boron data set for machine learning applications
Rodare
2025
2025-05-14
https://rodare.hzdr.de/record/3746
https://www.hzdr.de/publications/Publ-41336
https://www.hzdr.de/publications/Publ-40059
10.14278/rodare.3745
https://rodare.hzdr.de/communities/rodare
v1.0.0
Creative Commons Attribution 4.0 International
Open Access
<p><strong>Boron data set for machine learning applications</strong></p>
<p>This dataset contains DFT inputs, outputs, LDOS data and bispectrum descriptor vectors for an α-rhombohedral boron cell of 144 atoms at room temperature and ambient mass density. All simulations have been performed at an LDOS converged k-grid of 4x4x4 k-points.</p>
<p>This dataset contains one .zip file for each of its five type of data (bispectrum descriptors, LDOS, DFT inputs, DFT outputs and trained models).</p>
<p><em>Authors:</em></p>
<p>- Fiedler, Lenz (HZDR / CASUS)<br>
- Cangi, Attila (HZDR / CASUS)</p>
<p>Affiliations<em>:</em></p>
<p>HZDR - Helmholtz-Zentrum Dresden-Rossendorf<br>
CASUS - Center for Advanced Systems Understanding</p>
<p><em>Dataset description</em></p>
<p>- Total size: 26 GB<br>
- System: B144<br>
- Temperature(s): 298K<br>
- Mass density(ies): 2.483 gcc<br>
- Crystal Structure: amorphous (material mp-160 in the materials project)<br>
- Number of atomic snapshots: 15<br>
- Contents:<br>
- ideal crystal structure: no<br>
- MD trajectory: no<br>
- Atomic positions: no<br>
- DFT inputs: yes<br>
- DFT outputs (energies): yes<br>
- SNAP vectors: yes<br>
- dimensions: 108x108x35x94 (last dimension: first three entries are x,y,z coordinates, data size is 91)<br>
- units: a.u.<br>
- LDOS vectors: yes<br>
- dimensions: 108x108x35x241<br>
- units: 1/(eV*Angstrom^3)<br>
- trained networks: yes</p>
<p><br>
<em>Dataset structure</em></p>
<p>A .zip file is included for each for each of its five type of data:</p>
<p>- ldos.zip: holds the LDOS vectors (one HDF5 file per snapshot)<br>
- bispectrum.zip: holds the bispectrum fingerprint vectors (one HDF5 file per snapshot)<br>
- dft_outputs: holds the outputs from the DFT calculations, i.e. energies and simulation parameters in a .json format (one per snapshot)<br>
- dft_inputs: holds the inputs for the DFT calculations, in the form of a QE input file (one per snapshot)<br>
- models: holds five trained NN models for the data set</p>