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41 to 50 of 121 Results

GRACE_calculations.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 476.0 KB - MD5: 578d91dfe501f6192e8cda66022f5500 For short-range order analysis: two files containing analysis for substitutional and interstitial cases. For each file, the first line explains the information in each column, e.g., supercell size, alloy type, element, etc.
Mean_Squared_Displacement_calculations.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 4.0 KB - MD5: 5c71b31565eab48b09b868f7bfeea980 DFT mean-squared displacements (MSDs) calculations.
PDF.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 3.7 KB - MD5: 5942d9edef646c1dbccd375609dda380 Pair distribution functions calculated using special quasirandom structures for each alloy.
POSCAR.zip Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys ZIP Archive - 2.8 KB - MD5: e3ce0a7bff612b694eb88f422db0072c POSCAR files of utilized special quasirandom structures for solution energy and pair distribution function calculations.
README Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys Plain Text - 316 B - MD5: 6b0450dfdf16060a13834770db41128b Details for the provided ab initio simulation data.
Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases Jul 22, 2025 Kumar, Pranav; Körmann, Fritz; Grabowski, Blazej; Ikeda, Yuji, 2025, "Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases", https://doi.org/10.18419/DARUS-5169, DaRUS, V1 This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic) TiCr₂-based Laves phases. It includes density functional theory (DFT) calculations, fitted moment tensor potentials (Level 16), and basin-hopping Monte Carlo (BHMC)-sampled struc...
database.zip Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases ZIP Archive - 92.9 MB - MD5: ebf740d28dfdf11c53fda36a850b60bb database/ contains two subfolders: Training_db/ provides DFT-calculated energies, forces, and stresses for a diverse set of hydrogenated configurations used to train the MLIPs. Test_db/ includes independent DFT-evaluated configurations used to benchmark the predictive accuracy of the trained force fields.
dilute_H_configurations.zip Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases ZIP Archive - 120.6 KB - MD5: 28b9f7aee50619e0e388011ea347f5d2 dilute_H_configurations/ offers low-concentration hydrogen configurations for both Laves phases obtained from DFT: C14/ features single and two-hydrogen configurations with interstitial site connectivity types such as face-connected (1D) and edge-connected (2D). C15/ provides analogous configurations with similar connectivity types.
MC_structures.zip Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases ZIP Archive - 773.4 KB - MD5: 7864b3abca4291badf91e6acb441ceee MC_structures/ contains minimum-energy hydrogenated structures generated via basin-hopping Monte Carlo (BHMC) simulations using the trained MLIPs. It includes relaxed DFT structures for both C14 and C15 phases, 108-atom C14 metal structures (excluded from the training set), and the structures generated based on Makarova.
trained_MTPs.zip Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases ZIP Archive - 22.0 KB - MD5: 55aedfd7225c3da0aca9318f9afc6cc1 trained_MTPs/ contains the final fitted moment tensor potentials (Level 16): C14.mtp for hydrogenated C14 C15.mtp for hydrogenated C15

GRACE_calculations.zip

Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

ZIP Archive - 476.0 KB -

For short-range order analysis: two files containing analysis for substitutional and interstitial cases. For each file, the first line explains the information in each column, e.g., supercell size, alloy type, element, etc.

Mean_Squared_Displacement_calculations.zip

Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

ZIP Archive - 4.0 KB -

DFT mean-squared displacements (MSDs) calculations.

PDF.zip

Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

ZIP Archive - 3.7 KB -

Pair distribution functions calculated using special quasirandom structures for each alloy.

POSCAR.zip

Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

ZIP Archive - 2.8 KB -

POSCAR files of utilized special quasirandom structures for solution energy and pair distribution function calculations.

README

Oct 30, 2025 - Replication Data for: Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys

Plain Text - 316 B -

Details for the provided ab initio simulation data.

Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases

Jul 22, 2025

Kumar, Pranav; Körmann, Fritz; Grabowski, Blazej; Ikeda, Yuji, 2025, "Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases", https://doi.org/10.18419/DARUS-5169, DaRUS, V1

This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic) TiCr₂-based Laves phases. It includes density functional theory (DFT) calculations, fitted moment tensor potentials (Level 16), and basin-hopping Monte Carlo (BHMC)-sampled struc...

database.zip

Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases

ZIP Archive - 92.9 MB -

database/ contains two subfolders: Training_db/ provides DFT-calculated energies, forces, and stresses for a diverse set of hydrogenated configurations used to train the MLIPs. Test_db/ includes independent DFT-evaluated configurations used to benchmark the predictive accuracy of the trained force fields.

dilute_H_configurations.zip

Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases

ZIP Archive - 120.6 KB -

dilute_H_configurations/ offers low-concentration hydrogen configurations for both Laves phases obtained from DFT: C14/ features single and two-hydrogen configurations with interstitial site connectivity types such as face-connected (1D) and edge-connected (2D). C15/ provides analogous configurations with similar connectivity types.

MC_structures.zip

Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases

ZIP Archive - 773.4 KB -

MC_structures/ contains minimum-energy hydrogenated structures generated via basin-hopping Monte Carlo (BHMC) simulations using the trained MLIPs. It includes relaxed DFT structures for both C14 and C15 phases, 108-atom C14 metal structures (excluded from the training set), and the structures generated based on Makarova.

trained_MTPs.zip

Jul 22, 2025 - Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves phases

ZIP Archive - 22.0 KB -

trained_MTPs/ contains the final fitted moment tensor potentials (Level 16): C14.mtp for hydrogenated C14 C15.mtp for hydrogenated C15

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