1 to 10 of 47 Results
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. |
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. |
Tabular Data - 181.4 KB - 10 Variables, 2329 Observations - UNF:6:K/h59kKzqYQ2r7M1CN6Auw==
The free energies and the final thermodynamic database (properties) for hcp Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S. |
Tabular Data - 75.2 KB - 10 Variables, 971 Observations - UNF:6:M2O/opbkPnxxXARIubH7TA==
The free energies and the final thermodynamic database (properties) for bcc Ti using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S. |