Materials Design

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

61 to 70 of 121 Results

MTP Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten Plain Text - 745.0 KB - MD5: d91a6fc1cfcc8b3f529795f431879778 Finally optimized moment tensor potential file
MTP_training_dataset Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten Plain Text - 32.7 MB - MD5: 298a742a3798cf8d7321f86c95a651f4 Training dataset for 24g MTP (2591 cfgs in total)
POSCARs.zip Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten ZIP Archive - 26.4 KB - MD5: 6e6e36dec5a8361508601b8a3111ae5d All DFT and thermodynamic integration POSCAR files
Source_Data.xlsx Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten MS Excel Spreadsheet - 100.3 MB - MD5: f0211e7ab7a7df1bbf6109a37cc63076 All data presented in graphs within the Figures and Supplementary Figures.
Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom Mar 8, 2024 Srinivasan, Prashanth; Demuriya, David; Grabowski, Blazej; Shapeev, Alexander, 2024, "Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom", https://doi.org/10.18419/DARUS-3891, DaRUS, V1 Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi:10.1038/s41524-024-01222-9 The dataset contains three folders: Data for the four figures in the manuscript. This also includes the thermodynamic properties w...
figures_data_thermo_properties.tar.gz Mar 8, 2024 - Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom Gzip Archive - 208.2 MB - MD5: 02869003ed9591a9fe8e5ea5b8595daa Data for the four figures in the manuscript. This also includes the thermodynamic properties with different contributions.
Nb.tar.gz Mar 8, 2024 - Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom Gzip Archive - 24.9 MB - MD5: 99df3e36b9ad64780fa8eb01c614ddfd The MTPs that make up the eMTP, along with the training set for each of the MTPs, the INCAR and KPOINTS used for generating the training data; the Hesse matrices used as reference in the thermodynamic integration; and the free energy contributions in parametrised form.
TaVCrW.tar.gz Mar 8, 2024 - Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom Gzip Archive - 60.9 MB - MD5: da8017ac9df51b28c451c4e1da76ab78 The MTPs that make up the eMTP, along with the training set for each of the MTPs, the INCAR and KPOINTS used for generating the training data; the Hesse matrices used as reference in the thermodynamic integration; and the free energy contributions in parametrised form.
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Dec 14, 2023 Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/DARUS-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF] Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs (for seperate hcp and bcc phases and combined...
combined_MTPs.tar.gz Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Gzip Archive - 480.3 KB - MD5: 0d802a23afdce2c62f307df8e7f67524 The combined MTPs for Ti, Zr, and Hf, fitted to the training sets for both the hcp and bcc phases.

MTP

Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

Plain Text - 745.0 KB -

Finally optimized moment tensor potential file

MTP_training_dataset

Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

Plain Text - 32.7 MB -

Training dataset for 24g MTP (2591 cfgs in total)

POSCARs.zip

Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

ZIP Archive - 26.4 KB -

All DFT and thermodynamic integration POSCAR files

Source_Data.xlsx

Nov 11, 2024 - Data for: Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten

MS Excel Spreadsheet - 100.3 MB -

All data presented in graphs within the Figures and Supplementary Figures.

Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

Mar 8, 2024

Srinivasan, Prashanth; Demuriya, David; Grabowski, Blazej; Shapeev, Alexander, 2024, "Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom", https://doi.org/10.18419/DARUS-3891, DaRUS, V1

Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi:10.1038/s41524-024-01222-9 The dataset contains three folders: Data for the four figures in the manuscript. This also includes the thermodynamic properties w...

figures_data_thermo_properties.tar.gz

Mar 8, 2024 - Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

Gzip Archive - 208.2 MB -

Data for the four figures in the manuscript. This also includes the thermodynamic properties with different contributions.

Nb.tar.gz

Mar 8, 2024 - Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

Gzip Archive - 24.9 MB -

The MTPs that make up the eMTP, along with the training set for each of the MTPs, the INCAR and KPOINTS used for generating the training data; the Hesse matrices used as reference in the thermodynamic integration; and the free energy contributions in parametrised form.

TaVCrW.tar.gz

Mar 8, 2024 - Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

Gzip Archive - 60.9 MB -

Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Dec 14, 2023

Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/DARUS-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF]

Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs (for seperate hcp and bcc phases and combined...

combined_MTPs.tar.gz

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Gzip Archive - 480.3 KB -

The combined MTPs for Ti, Zr, and Hf, fitted to the training sets for both the hcp and bcc phases.

Add Data

Share Dataverse

Link Dataverse

Reset Modifications