Helmholtz Institute Freiberg for Resource Technology
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Data publication: Three-dimensional distribution of platinum group minerals in natural MSS-ISS ores from the Norilsk 1 Deposit, Russia
No full textDatensatz zur 2D und 3D Verteilung von Platin Gruppen Mineralen (PGM) . Außerdem verschiedene spektren welche mittels spektraler tomographie gemessen wurden. Außerdem enthält der Datensatz 3-dimensionale Parameter einzelner PGMs in den Proben
Data publication: Improved Kinetics for Mineral Dissolution Reactions in Pore-Scale Reactive Transport Modeling
No full textList of Data Content:
1. COMSOL Multiphysics files (.mph):
-8 2D files:
-2D reactive transport simulations at varying conditions
-Conditions and some results can be seen in file "2D_Rates.xlsx"
-4 Surface files:
-3D reactive transport simulations over a calcite surface
-With the classical rate equation:
_run (model of complete surface)
_Zoom_HighStep (model of high surface step selection as indicated in the paper)
_Zoom_LargePit (model of large etch pit selection as indicated in the paper)
-With the new slope factor:
_NewSlope (model of complete surface)
-2 3D files:
_3DModel (model of calcite cuboid with classical rate equation)
_3DModel_withSlope (model of calcite cuboid with slope factor rate equation)
2. Table files (.xlsx):
-2D_Rates (Dissolution rates along the interface in all 2D simulations + experimental data for the same surface)
-Surface-RateSpectra (Dissolution rate spectra of the surface simulations)
-Fig7_RateSpectra (Dissolution rate spectra data for Figure 7 in the paper
RawData - Liquid fraction investigations in a RPB (solid foam, 32 baffles) using GammaCT
No full textFor liquid fraction investigations in a rotating solid foam packed bed (RPB) angular-resolved time-averaged gamma-ray computed tomography (GammaCT) is applied. Liquid is injected by a 32 baffle disc injector. This repository contains:
the raw data of the gamma-ray CT scanner,
the extracted projection-averaged profile data matrix and
the restructured angular-resolved time-averaged sinogram data
Dataset for Inversion of GISAXS data (3 layers)
No full textThe dataset consists of 50000 X-ray diffraction patterns simulated by BornAgain [1] software. For each simulation, a multilayer sample model of the following structure was used: air, tantalum oxide, tantalum, copper nitride, silicon dioxide, and substrate. Parameters of air, silicon dioxide, and substrate were kept fixed. Hence, each diffraction pattern is set to depend on the parameters of tantalum oxide, tantalum, and copper nitride layers. For each layer, those are real and complex parts of refractive index, thickness, roughness, Hurst parameter, and correlation length. Each simulation output is stored in an h5py file consisting of 1) diffraction image as a NumPy array of shape [1200, 120]; 2) parameters of a sample as a NumPy array with 18 elements. For further details regarding simulation see https://github.com/maxxxzdn/gisaxs-reconstruction/simulation/simulation.
[1] Pospelov, G., Van Herck, W., Burle, J., Carmona Loaiza, J.M., Durniak, C., Fisher, J., Ganeva, M., Yurov, D., & Wuttke, J. (2020). BornAgain: software for simulating and fitting grazing-incidence small-angle scattering. Journal of Applied Crystallography, 53, 262 - 276
LDOS/SNAP data for MALA: Beryllium at 298K
No full textBeryllium data set for Machine Learning applications
This dataset contains DFT inputs, outputs, LDOS data and fingerprint vectors for a beryllium cell at ambient conditions and varying sizes. Different levels of k-grid convergence were employed:
- Gamma point (gamma_point)
- total energy convergence (k-grid converged to 1meV/atom to total energy difference, total_energy_convergence)
- LDOS convergence (k-grid converged to LDOS without unphyiscal oscillations, ldos_convergence)
The data set contains a .zip file for each system size (see below), as well as one .zip file containing sample scripts for recalculation and preprocessing of data.
The cutoff energy was converged with respect to the energy convergence and held fixed 40Ry for all three levels of k-grids. Note that not for all sizes of unit cells data for all types of k-grid were generated.
Authors:
- Fiedler, Lenz (HZDR / CASUS)
- Cangi, Attila (HZDR / CASUS)
Affiliations:
HZDR - Helmholtz-Zentrum Dresden-Rossendorf
CASUS - Center for Advanced Systems Understanding
Dataset description
- Total size: 143G GB
- System: Be128, Be256, Be512, Be1024, Be2048
- Temperature(s): 298K
- Mass density(ies): 1.896 gcc
- Crystal Structure: hpc (material mp-87 in the materials project)
- Number of atomic snapshots: 145
- 40 (Be128)
- 35 (Be256)
- 30 (Be512)
- 20 (Be1024)
- 10 (Be2048)
- Contents:
- ideal crystal structure: yes
- MD trajectory: yes
- Atomic positions: yes
- DFT inputs: yes
- DFT outputs (energies): yes
- SNAP vectors: yes (partially, see below)
- dimensions: XxYxZx94 (last dimension: first three entries are x,y,z coordinates, data size is 91), where X, Y, Z are:
- Be128: 72x72x120 (size per file: 447MB)
- Be256: 144x72x120 (size per file: 893MB)
- Be512: 144x144x120 (size per file: 1.8GB)
- units: a.u./Bohr
- LDOS vectors: yes (partially, see below)
- dimensions: XxYxZx250, where X, Y, Z are:
- Be128: 72x72x120 (size per file: 1.2GB)
- Be256: 144x72x120 (size per file: 2.4GB)
- Be512: 144x144x120 (size per file: 4.7GB)
- units: 1/eV
- 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 either QuantumESPRESSO (https://www.quantum-espresso.org/, QE, for Be128, Be256 and Be512) or the Vienna Ab initio Simulation Package (https://www.vasp.at/, VASP, for Be1024, Be2048). 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/).
SNAP vectors were calculated using MALA (https://github.com/mala-project/mala) and its LAMMPS (https://github.com/mala-project/mala) interface. The LDOS was preprocessed using MALA as well.
Dataset structure
The folder called "sample_inputs" is provided to show how MALA preprocessing and LDOS calculation have been performed.
For each temperature/mass density/number of atoms, the following subfolders exist:
- md_inputs: Input files for the MD simulations, either as QE or VASP file(s)
- md_outputs: The MD trajectory plus a numpy array containing the temperatures at the individual time steps
- gamma_point
- total_energy_convergence
- ldos_convergence
Each gamma_point/total_energy_convergence/ldos_convergence contains the following folders:
- ldos: holds the LDOS vectors
- fingerprints: holds the SNAP fingerprint vectors
- snapshots: holds the atomic positions of the atomic snapshots for which DFT and LDOS calculations were performed (as .xyz files)
- dft_outputs: holds the outputs from the DFT calculations, i.e. energies in the form of a QE output file
- dft_inputs: holds the inputs for the DFT calculations, in the form of a QE input file
Please note that the numbering of the snapshots is contiguous per temperature/mass density/number of atoms, NOT within the k-grids themselves.
Also, LDOS and fingerprint files have only been calculated for snapshots in the ldos_convergence
folders. Therefore, no LDOS and fingerprint files have been calculated for the 1024 anf 2048 atom systems
Data publication: Time-of-Flight spectroscopy for laser-driven proton beam monitoring
No full textThis dataset contains the raw and evaluated data of the paper plus the script for plotting the results
Data publication: Numerical simulation of tidal synchronization of the Large-Scale Circulation in Rayleigh-Bénard Convection with aspect ratio 1
No full textwichtige Simulationsdaten + Bilde
Data publication: Variability of radionuclide sorption efficiency on muscovite cleavage planes
No full textDataset of outputs produced by DFT and KMC simulation described in the associated paper.
KMC data:
Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb)
Surface nanotopography (surface_1.pdb)
Statistic files for dissolution and adsorption (Ad_num.txt, Ad_Sites_Stat.txt, sites_stat_1.txt, diss_num.txt)
Input files (testmusc9_KMC_Mica_1_6.inp, EuAdsorption_2_0.inp)
Excel files for adsorption evaluation (Adsorption_Results_File), input energy calculation (EnergyParameterCalc) and site sorting (Site-INDL-Sorting)
DFT data:
Excel file adsorption energy barriers (Adsorption_Energy_Barrier)
Site adsorption energies (.cvs files)
Site adsorption trajectories (.xyz files)
Excel file for the estimation of the desorption facto
HZDR Multiphase Case Collection for OpenFOAM
No full textHZDR Multiphase Case Collection for OpenFOAM contains simulation setups for the open-source CFD software OpenFOAM extended by the HZDR Multiphase Addon for OpenFOAM. The simulation setups are separated into mono- and polydisperse bubbly flows utilising the HZDR Baseline model set, setups for a hybrid modelling approach (disperse and resolved interfaces) and miscellaneous cases.This work was supported by the Helmholtz European Partnering Program in the project "Crossing borders and scales (Crossing)"
Phenix EOL natural convection test: Serpent/DYN3D/ATHLET I/O data
No full textThe dataset contains DYN3D/ATHLET input data used for modeling Phenix End-Of-Life natural convection test.
The dataset also contains Serpent inputs used to produce XS data for DYN3