1 to 10 of 333 Results
Mar 8, 2024
Advanced Learning Strategies for Machine Learned Interatomic Potentials |
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. |
Tabular Data - 117.5 KB - 10 Variables, 1529 Observations - UNF:6:n3gVUw9rgVxb5WbEzcMBxA==
The free energies and the final thermodynamic database (properties) for hcp Ti using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S. |
Tabular Data - 118.4 KB - 10 Variables, 1519 Observations - UNF:6:PIudJPuvl5obJmas+t0oLw==
The free energies and the final thermodynamic database (properties) for bcc Zr using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S. |