1 to 10 of 50 Results
May 23, 2024 - Institute of Thermodynamics and Thermal Process Engineering
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi... |
Keim, Leon; Class, Holger, 2024, "Replication Data for: Rayleigh invariance allows the estimation of effective CO2 fluxes due to convective dissolution into water-filled fractures", https://doi.org/10.18419/darus-4143, DaRUS, V1
This dataset features both data and code related to the research article titled "Rayleigh Invariance Enables Estimation of Effective CO2 Fluxes Resulting from Convective Dissolution in Water-Filled Fractures." It includes raw data packaged in tarball format, including Python scri... |
Keim, Leon; Class, Holger, 2024, "Replication Code for: Rayleigh invariance allows the estimation of effective CO2 fluxes due to convective dissolution into water-filled fractures", https://doi.org/10.18419/darus-4089, DaRUS, V1
This dataset consists of software code associated with the publication titled "Rayleigh Invariance Enables Estimation of Effective CO2 Fluxes Resulting from Convective Dissolution in Water-Filled Fractures." It includes a Dockerimage that contains the precompiled code for immedia... |
Höpfl, Sebastian, 2024, "Modeling the sphingolipid rheostat under wild-type and hypomorph Hai1a", https://doi.org/10.18419/darus-3838, DaRUS, V1, UNF:6:az4wbAbWWcIbbLxQh/QPXA== [fileUNF]
This dataset contains the proposed sphingolipid rheostat model with mass-action kinetics and a proposed negative feedback from ceramide to its synthesis from Sphinganine. The model is written in the Systems Biology Markup Language (SBML) and with the experimental data, experiment... |
Apr 9, 2024 - Surrogate models for groundwater flow simulations
Pelzer, Julia, 2024, "Raw Simulation Datasets for Extending Heat Plumes", https://doi.org/10.18419/darus-4133, DaRUS, V1
These data sets serve as training and testing data for modelling the extension of temperature field emanating from one groundwater heat pump. There are simulated with Pflotran and saved in h5 format. The data set for training is called "dataset_medium_k_3e-10_1000dp". It contains... |
Mar 28, 2024 - MD Simulations
Jeltsch, Albert; Schnee, Philipp; Pleiss, Jürgen; Weirich, Sara, 2024, "Additional data related to Weirich et al.: Discovery of new NSD2 non-histone substrates and design of a super-substrate", https://doi.org/10.18419/darus-3815, DaRUS, V1
This data collection contains additional data related to Weirich et al.: "Discovery of new NSD2 non-histone substrates and design of a super-substrate". This includes Modelled structures of NSD2 bound to different peptides Source data of the results of the MD analysis MD simulati... |
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 calcula... |
Feb 16, 2024 - PN3-5
Sriram, Siddharth, 2024, "Data-driven analysis of structural instabilities in electroactive polymer bilayers based on a variational saddle-point principle: Datasets and ML codes", https://doi.org/10.18419/darus-3881, DaRUS, V1
The datasets and codes provided here are associated with our article entitled "Data-driven analysis of structural instabilities in electroactive polymer bilayers based on a variational saddle-point principle". The main idea of the work is to develop surrogate models using the con... |
Feb 13, 2024 - SciML PDE Benchmark
Takamoto, Makoto; Praditia, Timothy; Leiteritz, Raphael; MacKinlay, Dan; Alesiani, Francesco; Pflüger, Dirk; Niepert, Mathias, 2022, "PDEBench Datasets", https://doi.org/10.18419/darus-2986, DaRUS, V8
This dataset contains benchmark data, generated with numerical simulation based on different PDEs, namely 1D advection, 1D Burgers', 1D and 2D diffusion-reaction, 1D diffusion-sorption, 1D, 2D, and 3D compressible Navier-Stokes, 2D Darcy flow, and 2D shallow water equation. This... |
Dec 14, 2023 - Materials Design
Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/darus-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF]
Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023). This data set contains 1) - the training sets (VASP files), - the low moment-tensor-potentia... |
