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.

391 to 400 of 803 Results

MTP-training-set.tar.gz Jun 30, 2023 - Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al Gzip Archive - 554.0 MB - MD5: 2179eeb854d0bcaf778578d24b2c5b60
Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Jun 30, 2023 - PN 3-11 Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/DARUS-3390, DaRUS, V1 Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in health and disease as well as for biotechnological applications the ene...
AQP1.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 21.3 MB - MD5: d07962502998949580f947c62f1ef616 Simulation and analysis files of tetrameric AQP1 embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corresponding directories. The workflow is tested...
AQPZ.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 15.8 MB - MD5: f48975c095655931b44dea6581c0ee76 Simulation and analysis files of tetrameric AQPZ embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corresponding directories. The workflow is tested...
charmm36-jul2017.ff.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 600.2 KB - MD5: 17188dcad81e662ab1df296a90650f97 GROMACS simulation files for CHARMM36m including all special atomtypes from this project (also for CNTs).
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...
Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems May 26, 2023 - Materials Design Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/DARUS-3516, DaRUS, V1 Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script for reading npz format These are essentially the 2-, 3-, and 4-componen...
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

MTP-training-set.tar.gz

Jun 30, 2023 - Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al

Gzip Archive - 554.0 MB -

Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Jun 30, 2023 - PN 3-11

Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter; Siligan, Christine; Horner, Andreas, 2023, "Supplementary Material for 'Entropic barrier of water permeation through single-file channels'", https://doi.org/10.18419/DARUS-3390, DaRUS, V1

Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file region and hydrogen bond formation with channel lining amino acid residues. Despite its significance in health and disease as well as for biotechnological applications the ene...

AQP1.tar.gz

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

Gzip Archive - 21.3 MB -

Simulation and analysis files of tetrameric AQP1 embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corresponding directories. The workflow is tested...

AQPZ.tar.gz

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

Gzip Archive - 15.8 MB -

Simulation and analysis files of tetrameric AQPZ embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corresponding directories. The workflow is tested...

charmm36-jul2017.ff.tar.gz

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

Gzip Archive - 600.2 KB -

GROMACS simulation files for CHARMM36m including all special atomtypes from this project (also for CNTs).

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...

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

May 26, 2023 - Materials Design

Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/DARUS-3516, DaRUS, V1

Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script for reading npz format These are essentially the 2-, 3-, and 4-componen...

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

Add Data

Share Dataverse

Link Dataverse

Reset Modifications