Materials Design

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51 to 60 of 104 Results

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.
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.
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.
Gform_vac.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 - 117.5 KB - MD5: 56c974063dc811d872567d00bf71acc1 The Gibbs energies of vacancy formation for bcc Ti, Zr, and Hf.
Hf_bcc_PBE.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 - 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.
Hf_hcp_PBE.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 - 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.

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.

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 -

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.

Gform_vac.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 - 117.5 KB -

The Gibbs energies of vacancy formation for bcc Ti, Zr, and Hf.

Hf_bcc_PBE.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 - 201.8 MB -

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.

Hf_hcp_PBE.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 - 161.1 MB -

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.

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