PN 3

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

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1 to 10 of 40 Results

Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning Apr 16, 2025 - PN 3-11 Pluhackova, Kristyna; Pfaendner, Christian; Unger, Benjamin; Korn, Viktoria Helena, 2025, "Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning", https://doi.org/10.18419/DARUS-4134, DaRUS, V1 The simulation files, molecule topologies, and analysis workflows required to generate the results of our paper 'ART-SM: Boosting Fragment-Based Backmapping by Machine Learning' published in J. Chem. Theory Comput.. In details: simulations.tar.gz: Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top...
PN 3-15(Universität Stuttgart) Jan 10, 2025 Bottom-up modeling of conducting porous materials via molecular simulation
PN 3A-8(Universität Stuttgart) Dec 17, 2024 SimTech PN 3A-8: "Certified Coupled Model Order Reduction (CCMOR)"
PN 3-5(Universität Stuttgart) Dec 17, 2024 SimTech Project PN 3-5 "Data-integrated Multiscale Modeling of Diffusion-driven Processes in Porous Media" and SimTech Project PN 3-5 (II) "Data-driven multi-scale stability analysis of multi-stimuli-responsive hydrogels"
PN 3A-9(Universität Stuttgart) Dec 13, 2024 Bottom-up modelling of COF/electrode systems for CO2 reduction in confinement
Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3' Nov 7, 2024 - PN 3-11 Korn, Viktoria Helena; Pluhackova, Kristyna, 2024, "Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'", https://doi.org/10.18419/DARUS-4474, DaRUS, V1 Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E. coli polar lipid extract (PLE). In detail: charmm36-july2017.ff simulation directory for GROMACS 202X used and useful gromacs files (topologies and mdp files) jupyter noteb...
Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials Oct 8, 2024 - PN 3-10 Xu, Xiang, 2024, "Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials", https://doi.org/10.18419/DARUS-4480, DaRUS, V1 Data for the manuscript "Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials", https://doi.org/10.1016/j.actamat.2024.120423. This data set contains: 1) the utilized moment-tensor-potentials (MTP) and the corresponding training sets; 2) The atomistic structure of 2delta Kear-Wilsdor...
Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials Apr 23, 2024 - Simulation input scripts to study Transport of Water In Soft confinemenT (TWIST) Schlaich, Alexander, 2024, "Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials", https://doi.org/10.18419/DARUS-3966, DaRUS, V1 Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding simulation and analysis files to setup the simulation systems (SETUP), perform the GCMC/MD simulations (ISOTHERM), and run the equilibrium and non-equilibrium MD simulations, respec...
Replication Data for: Generating Minimal Training Sets for Machine Learned Potentials Apr 11, 2024 - Holm group Finkbeiner, Jan; Tovey, Samuel; Holm, Christian, 2024, "Replication Data for: Generating Minimal Training Sets for Machine Learned Potentials", https://doi.org/10.18419/DARUS-4099, DaRUS, V1 Data and scripts for replicating results and the investigation presented in the paper. This includes the dft parameters for generating training data, all training and data selection scripts for the neural networks, scripts for running and analysing the production simulations with the trained potentials.
Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling Mar 25, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/DARUS-3769, DaRUS, V1 This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calculation of densities from DFT, viscosity and velocity profiles from entro...

Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning

Apr 16, 2025 - PN 3-11

Pluhackova, Kristyna; Pfaendner, Christian; Unger, Benjamin; Korn, Viktoria Helena, 2025, "Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning", https://doi.org/10.18419/DARUS-4134, DaRUS, V1

The simulation files, molecule topologies, and analysis workflows required to generate the results of our paper 'ART-SM: Boosting Fragment-Based Backmapping by Machine Learning' published in J. Chem. Theory Comput.. In details: simulations.tar.gz: Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top...

PN 3-15(Universität Stuttgart)

Jan 10, 2025

Bottom-up modeling of conducting porous materials via molecular simulation

PN 3A-8(Universität Stuttgart)

Dec 17, 2024

SimTech PN 3A-8: "Certified Coupled Model Order Reduction (CCMOR)"

PN 3-5(Universität Stuttgart)

Dec 17, 2024

SimTech Project PN 3-5 "Data-integrated Multiscale Modeling of Diffusion-driven Processes in Porous Media" and SimTech Project PN 3-5 (II) "Data-driven multi-scale stability analysis of multi-stimuli-responsive hydrogels"

PN 3A-9(Universität Stuttgart)

Dec 13, 2024

Bottom-up modelling of COF/electrode systems for CO2 reduction in confinement

Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'

Nov 7, 2024 - PN 3-11

Korn, Viktoria Helena; Pluhackova, Kristyna, 2024, "Supplementary Data for 'Vastly different energy landscapes of the membrane insertions of monomeric gasdermin D and A3'", https://doi.org/10.18419/DARUS-4474, DaRUS, V1

Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E. coli polar lipid extract (PLE). In detail: charmm36-july2017.ff simulation directory for GROMACS 202X used and useful gromacs files (topologies and mdp files) jupyter noteb...

Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials

Oct 8, 2024 - PN 3-10

Xu, Xiang, 2024, "Replication Data for: Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials", https://doi.org/10.18419/DARUS-4480, DaRUS, V1

Data for the manuscript "Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials", https://doi.org/10.1016/j.actamat.2024.120423. This data set contains: 1) the utilized moment-tensor-potentials (MTP) and the corresponding training sets; 2) The atomistic structure of 2delta Kear-Wilsdor...

Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials

Apr 23, 2024 - Simulation input scripts to study Transport of Water In Soft confinemenT (TWIST)

Schlaich, Alexander, 2024, "Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials", https://doi.org/10.18419/DARUS-3966, DaRUS, V1

Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding simulation and analysis files to setup the simulation systems (SETUP), perform the GCMC/MD simulations (ISOTHERM), and run the equilibrium and non-equilibrium MD simulations, respec...

Replication Data for: Generating Minimal Training Sets for Machine Learned Potentials

Apr 11, 2024 - Holm group

Finkbeiner, Jan; Tovey, Samuel; Holm, Christian, 2024, "Replication Data for: Generating Minimal Training Sets for Machine Learned Potentials", https://doi.org/10.18419/DARUS-4099, DaRUS, V1

Data and scripts for replicating results and the investigation presented in the paper. This includes the dft parameters for generating training data, all training and data selection scripts for the neural networks, scripts for running and analysing the production simulations with the trained potentials.

Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling

Mar 25, 2024 - A01: Molecular detail in ﬂuid simulations: Density Functional Theory within component and momentum balances

Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/DARUS-3769, DaRUS, V1

This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calculation of densities from DFT, viscosity and velocity profiles from entro...

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