PN 3

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

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381 to 390 of 773 Results

CNT.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 24.4 MB - MD5: 2fa8beda83c9b939fbefbcb4bde6e374 Simulation and analysis files of four single layered narrow carbon nanotube porins (16 repetition-long) embedded in a DLPC membrane. All-atom simulation using CHARMM36m force field. Structures after 500ns at 289K, 299K, 309K, and 319K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corre...
PN 3-10(Universität Stuttgart) Jun 12, 2023 We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temperature dependent antiphase boundary energy (APB energy) for γ' precip...
CFG_in_distribution_splits.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 70.6 MB - MD5: 53917b372f27e55e617380404c104c2b training data with 10 cross-validation split, in cfg format
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.

CNT.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 24.4 MB -

Simulation and analysis files of four single layered narrow carbon nanotube porins (16 repetition-long) embedded in a DLPC membrane. All-atom simulation using CHARMM36m force field. Structures after 500ns at 289K, 299K, 309K, and 319K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corre...

PN 3-10(Universität Stuttgart)

Jun 12, 2023

We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temperature dependent antiphase boundary energy (APB energy) for γ' precip...

CFG_in_distribution_splits.zip

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

ZIP Archive - 70.6 MB -

training data with 10 cross-validation split, in cfg format

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 -

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 -

INCAR file for VASP which was used for calculations