PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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31 to 40 of 333 Results

read_npz.py May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems Python Source Code - 238 B - MD5: 64d14bcaa8283dca5e2c0ed59cb0b573 script which demonstrates the fields in npz files
Gform_vac_Mo_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 151.5 KB - MD5: c3180fa9ce343e958f54113dd7a0c7ae The Gibbs energy of vacancy formation for bcc molybdenum (Mo) using the PBE functional.
Gform_vac_Ta_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 172.2 KB - MD5: 3bfd25dfb444f69e35d2ae7bc7ae64ae The Gibbs energy of vacancy formation for bcc molybdenum (Ta) using the PBE functional.
Gform_vac_V_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 114.3 KB - MD5: 6474483b63be20a82521ddc1f096b058 The Gibbs energy of vacancy formation for bcc molybdenum (V) using the PBE functional.
Gform_vac_W_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 192.9 KB - MD5: cafa7fd60beafa4ccfb56ce314b4ced1 The Gibbs energy of vacancy formation for bcc molybdenum (W) using the PBE functional.
Mo_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 154.9 MB - MD5: b12e85db76026b48aae31db62da5ae18 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc molybdenum (Mo) using the PBE functional.
Ta_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 151.0 MB - MD5: 16a90b81046b87c34346363a405775ab The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc tantalum (Ta) using the PBE functional.
table_thermodynamic_Mo_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 240.5 KB - MD5: 840f7362323814f7cd0a2b26fea06333 The free energies and the final thermodynamic database (properties) for bcc molybdenum (Mo) using the PBE functional.
table_thermodynamic_Ta_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 273.3 KB - MD5: e70bf6839cb764582617168c52b8e19f The free energies and the final thermodynamic database (properties) for bcc tantalum (Ta) using the PBE functional.
table_thermodynamic_V_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 179.3 KB - MD5: 36f24db1c5096dce9857d4e7101066ef The free energies and the final thermodynamic database (properties) for bcc vanadium (V) using the PBE functional.

read_npz.py

May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

Python Source Code - 238 B -

script which demonstrates the fields in npz files

Gform_vac_Mo_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 151.5 KB -

The Gibbs energy of vacancy formation for bcc molybdenum (Mo) using the PBE functional.

Gform_vac_Ta_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 172.2 KB -

The Gibbs energy of vacancy formation for bcc molybdenum (Ta) using the PBE functional.

Gform_vac_V_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 114.3 KB -

The Gibbs energy of vacancy formation for bcc molybdenum (V) using the PBE functional.

Gform_vac_W_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 192.9 KB -

The Gibbs energy of vacancy formation for bcc molybdenum (W) using the PBE functional.

Mo_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 154.9 MB -

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc molybdenum (Mo) using the PBE functional.

Ta_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 151.0 MB -

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc tantalum (Ta) using the PBE functional.

table_thermodynamic_Mo_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 240.5 KB -

The free energies and the final thermodynamic database (properties) for bcc molybdenum (Mo) using the PBE functional.

table_thermodynamic_Ta_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 273.3 KB -

The free energies and the final thermodynamic database (properties) for bcc tantalum (Ta) using the PBE functional.

table_thermodynamic_V_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 179.3 KB -

The free energies and the final thermodynamic database (properties) for bcc vanadium (V) using the PBE functional.

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