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81 to 90 of 109 Results
CFG_out_of_distribution.zip
May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems
ZIP Archive - 201.0 KB - MD5: 99ceed914dda02103fbc6e7c11f110de
testing data in cfg format
INCAR
May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems
Plain Text - 517 B - MD5: 3481f8c54ebde1c13d6e016ef5b9d493
INCAR file for VASP which was used for calculations
NPZ_in_distribution_splits.zip
May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems
ZIP Archive - 150.8 MB - MD5: 9bb786377c7162282fa8cbdd11d275da
training data with 10 cross-validation split, in npz format
NPZ_out_of_distribution.zip
May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems
ZIP Archive - 422.9 KB - MD5: 61b2216e1359cffb4d09edca08980e52
testing data in NPZ format
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.
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