PN 3

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

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841 to 850 of 1,141 Results

README.md Mar 8, 2023 - Molecular simulation scripts for bulk solutions Markdown Text - 702 B - MD5: 6911101bd9e28fcef1923165b6ffbba7 README file explaining the content of the dataset
runall.sh Mar 8, 2023 - Molecular simulation scripts for bulk solutions Shell Script - 363 B - MD5: 1ce7eb8c5165aa6687338d831b920188 Bash script
runall.sh Mar 8, 2023 - Molecular simulation scripts for bulk solutions Shell Script - 363 B - MD5: 1ce7eb8c5165aa6687338d831b920188 Bash script
tip4peps.itp Mar 8, 2023 - Molecular simulation scripts for bulk solutions application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e GROMACS ff file
topol.top Mar 8, 2023 - Molecular simulation scripts for bulk solutions Unknown - 156 B - MD5: 007f9bfb1df3f3548803f6d568bef34d GROMACS topology file
topol.top Mar 8, 2023 - Molecular simulation scripts for bulk solutions Unknown - 159 B - MD5: ac3a08e7abbf739f86f7968a2dddb5f8 GROMACS topology file
PN 3-11(Universität Stuttgart) Feb 28, 2023 Biological Molecular Dynamics Simulations
Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Jan 11, 2023 - Materials Design Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/DARUS-3239, DaRUS, V1 Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmo...
Al_fcc_LDA.tar.gz Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Gzip Archive - 66.7 MB - MD5: 96d9e0e99ff31894f8edf7d35aeec759 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for fcc Al using the LDA functional.
Al_fcc_PBE.tar.gz Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Gzip Archive - 63.9 MB - MD5: d81a43c176663737adeedebfa9a4fddf The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for fcc Al using the PBE functional.

README.md

Mar 8, 2023 - Molecular simulation scripts for bulk solutions

Markdown Text - 702 B -

README file explaining the content of the dataset

runall.sh

Mar 8, 2023 - Molecular simulation scripts for bulk solutions

Shell Script - 363 B -

Bash script

runall.sh

Mar 8, 2023 - Molecular simulation scripts for bulk solutions

Shell Script - 363 B -

Bash script

tip4peps.itp

Mar 8, 2023 - Molecular simulation scripts for bulk solutions

application/vnd.shana.informed.formtemplate - 933 B -

GROMACS ff file

topol.top

Mar 8, 2023 - Molecular simulation scripts for bulk solutions

Unknown - 156 B -

GROMACS topology file

topol.top

Mar 8, 2023 - Molecular simulation scripts for bulk solutions

Unknown - 159 B -

GROMACS topology file

PN 3-11(Universität Stuttgart)

Feb 28, 2023

Biological Molecular Dynamics Simulations

Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Jan 11, 2023 - Materials Design

Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/DARUS-3239, DaRUS, V1

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmo...

Al_fcc_LDA.tar.gz

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Gzip Archive - 66.7 MB -

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

Al_fcc_PBE.tar.gz

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Gzip Archive - 63.9 MB -

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

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