Institute for Materials Science

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 122 Results

active_learning.sh Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials Shell Script - 4.0 KB - MD5: 2d7dcc8db713b385823146fb569c1d3f
orderedbulk.txt Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials Plain Text - 2.3 MB - MD5: 1f131f726365e5f600e26e7f76cde292
sigma3_-111.txt Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials Plain Text - 2.2 MB - MD5: 78589de14996a1421f854b09818285c7
sigma3_1-12.txt Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials Plain Text - 2.5 MB - MD5: 3e7865d0d35e10140d083d1563c40876
sigma5.txt Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials Plain Text - 2.1 MB - MD5: a08b793c7e7c29ad384ce749484e4a7f
Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom Mar 8, 2024 - Materials Design 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 - Materials Design 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...

active_learning.sh

Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials

Shell Script - 4.0 KB -

orderedbulk.txt

Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials

Plain Text - 2.3 MB -

sigma3_-111.txt

Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials

Plain Text - 2.2 MB -

sigma3_1-12.txt

Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials

Plain Text - 2.5 MB -

sigma5.txt

Oct 29, 2024 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials

Plain Text - 2.1 MB -

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

Mar 8, 2024 - Materials Design

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 - Materials Design

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...

Add Data

Share Dataverse

Link Dataverse

Reset Modifications