1 to 10 of 57 Results
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 figure... |
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. |
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. |
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. |
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-potentia... |
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. |
Gzip Archive - 117.5 KB -
MD5: 56c974063dc811d872567d00bf71acc1
The Gibbs energies of vacancy formation for bcc Ti, Zr, and Hf. |
Gzip Archive - 201.8 MB -
MD5: 2807e254d44fd27f8f29c04ef2d83c9a
The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Hf using the PBE functional. |
Gzip Archive - 161.1 MB -
MD5: 55b6564fc34fbaf0f9a8098e7ea2db28
The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Hf using the PBE functional. |
Tabular Data - 98.8 KB - 10 Variables, 1253 Observations - UNF:6:6B35IUPLYWFOsOWgjGYyVA==
The free energies and the final thermodynamic database (properties) for bcc Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S. |