PN 3

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

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

481 to 490 of 773 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
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.
Mg_hcp_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 - 28.7 MB - MD5: 99759fecf1596bb8f9a614bfdce2adb3 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Mg using the LDA 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

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.

Mg_hcp_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 - 28.7 MB -

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

Add Data

Share Dataverse

Link Dataverse

Reset Modifications