PN 3

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

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1 to 10 of 346 Results

Zr_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 - 195.7 MB - MD5: f81fc865a1417ef50d91854a35131bb8 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Zr using the PBE functional.
Zr_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 - 214.5 MB - MD5: 35c94c1f0ebcf510ec3fb71ad4757c35 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Zr using the PBE functional.
W_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 - 186.0 MB - MD5: 96f63dfcf333bb706b0abc03ecb8d9e9 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc tungsten (W) using the PBE functional.
vtk.py Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Python Source Code - 9.7 KB - MD5: 909e09dcb3b0c71f7dd3e4fc757ee7b4
void_surface.tab Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study' Tabular Data - 2.7 KB - 7 Variables, 33 Observations - UNF:6:sAtsmOFkS+ewE4V0FDJydw== Results simulation
V_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 - 92.4 MB - MD5: 0dcba687d5a37d5f8460d31f4c4fdf5b The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc vanadium (V) using the PBE functional.
units.py Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' Python Source Code - 687 B - MD5: 98837400540ab217f9adea9802d3d29f
UmbrellaSampling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 3.4 MB - MD5: c700659d5c6c890fdac4b1d9dff636ce Contains simulation data (in-/output, scripts) from Umbrella Sampling
Ti_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 - 183.7 MB - MD5: b629e7f39299f1c474bd505aa4d66613 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Ti using the PBE functional.
Ti_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 - 225.0 MB - MD5: 00007b9b22c4e5209ce39bbfb3e1c54e The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Ti using the PBE functional.

Zr_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 - 195.7 MB -

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

Zr_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 - 214.5 MB -

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

W_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 - 186.0 MB -

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

vtk.py

Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Python Source Code - 9.7 KB -

void_surface.tab

Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

Tabular Data - 2.7 KB - 7 Variables, 33 Observations -

Results simulation

V_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 - 92.4 MB -

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

units.py

Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'

Python Source Code - 687 B -

UmbrellaSampling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 3.4 MB -

Contains simulation data (in-/output, scripts) from Umbrella Sampling

Ti_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 - 183.7 MB -

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

Ti_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 - 225.0 MB -

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

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