cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18419/darus-1775
title: Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

description: This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on an atomistic level. For more detailed information please review the related publication.&lt;br&gt;
All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file.&lt;br&gt;
Furthermore the dataset contains the modified cif files of Tppa-1 COF and 2,3-Dha-Tph COF. Force field and input files for raspa-code are given in the folder "raspa_files".&lt;br&gt;
&lt;br&gt;
We recommend viewing the data by choosing the option "Tree".
DOI: 10.18419/darus-1257
title: The DUNE MMesh Module (Release 1.2)

description: The dune-mmesh module is an implementation of the DUNE grid interface that wraps CGAL triangulations in 2D and 3D. It is also capable to export a prescribed set of cell facets as a dim-1 interface grid and remesh the grid when moving this interface.
DOI: 10.15468/dl.mmg32f
title: Occurrence Download

description: A dataset containing 4915 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Mesoplodon bidens",
 "HasCoordinate is true",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation, Specimen)"
 ]
}

 The dataset includes 4915 records from 69 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0021945-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18419/darus-1850
title: NMTVis - Trained Models for our Visual Analytics System

description: Trained models and vocabulary files for the use in our visual analytics system NMTVis. There are models for German to English and vice versa available for an LSTM-based and the Transformer architecture.
description: You may find the source code of our visual analytic system here or the most recent version of the system on GitHub: https://github.com/MunzT/NMTVis
<br>
There are also instructions available where to place the individual files to be used by the system.
DOI: 10.18419/darus-1170
title: Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

description: This dataset contains Jupiter Notebooks and the necessary structure files needed for generating the pore systems discussed in the related publication. Additionally, high-resolution figures discussed in the paper are added.
DOI: 10.15468/dl.pugbqh
title: Occurrence Download

description: A dataset containing 110 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Mesoplodon mirus",
 "HasCoordinate is true",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation, Specimen)"
 ]
}

 The dataset includes 110 records from 23 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0021946-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18419/darus-2153
title: Replication Data for: Bond line characteristics of a new screw-glued edge connection for the secondary load-bearing direction of CLT plates

description: This repository contains experimental data obtained from block shear tests performed on the bond surfaces of the connection for CLT plates presented in a related paper. Additional to the recorded shear strengths, the thickness of the bond surface was recorded at different locations, which was used to create a 2D contour plot of the thickness distribution throughout the bond surface.

The python scripts used for the analysis of the data are provided.
DOI: 10.18419/darus-633
title: Input-Output Dataset for Physics-inspired Artificial Neural Network for Dynamic System

description: This dataset contains two .mat files, one pre-processed (direct simulation results) and the other one is with added noise. The simulated problem is a thermochemical energy storage problem using CaO/Ca(OH)2 as the material choice. This dataset is used as input-output data pairs necessary for training, validating, and testing the ANN. The input data consist of CaO density, Ca(OH)2 density, CaO specific heat capacity, Ca(OH)2, porosity, permeability, reaction rate constant, initial and outlet pressure, initial temperature, inlet temperature, N2 molar inflow rate, H2O molar inflow rate, and specific reaction enthalpy. The output data consist of pressure, temperature, CaO volume fraction, and H2O molar fraction. Additionally, there is an automated script file for the DuMuX run.
DOI: 10.18419/darus-634
title: Trained ANN Parameters for Physics-inspired Artificial Neural Network for Dynamic System

description: This dataset contains four .xlsx files containing trained values of the ANN weights and biases, along with the hyperparameter values at the end of the training (with noisy dataset). These four files correspond to four different regularization methods.
DOI: 10.18419/darus-1138
title: Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

description: This dataset contains simulation input files in GROMACS format accompanying the mentioned publication.
Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper.
The data of the final NVT production simulation run are stored for the two phase, bulk and pore systems.
DOI: 10.18419/darus-1752
title: Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

description: This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst molecules, a 5 nm pore, and a 6 nm pore, all without surface functionalization. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provided structure files are of an already equilibrated system. Object files are supplied which can be used to load the generated pores into PoreMS for later alteration and analysis. Additionally, short movies can be viewed for the different systems. In the results section, figures from the supporting information are shown.
DOI: 10.17026/ar/cu79bg
title: PAN-00102650 - terra sigillata plate type Drag. 18/31

description: &lt;p&gt;This find is registered at Portable Antiquities of the Netherlands with number PAN-00102650&lt;/p&gt;
description: Modified: 2025-09-22T13:23:51+02:00
DOI: 10.18419/darus-2109
title: Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

description: Binding affinities of seven drug molecules (G1-G7) towards a common receptor (cucurbit[8]uril, CB8) were estimated from molecular dynamics (MD) simulations in the scope of the recent SAMPL8 CB8 "Drugs of Abuse" challenge using the GROMACS MD package. To compare with experimental data, a scheme for correcting the raw simulation estimates was proposed in the related publication on the basis of five training molecules (GT1-GT5) with experimentally known binding affinities towards CB8. The deposited dataset contains coordinates and molecular topologies in GROMACS format as well as free energy profiles accompanying the related publication. For each guest molecule, two protonation states were simulated (protonated, deprotonated) and for one of the drugs, G5, both of its enantiomeric forms (R, S) were considered.
DOI: 10.5281/zenodo.11353258
title: Nucleosome core particle MD simulations

description: Gromacs topology files and xtc trajectory files of nucleosome core particule containing the alpha-palindromic sequence based on the 1KX5 PDB structure with 0.15 M of NaCl salt. Each trajectory is of 1 µs. Force field used: Amber14ff with IDP correction for the histone tails, parmbsc1, TIP3P water model.

The letter in the name of the file are associated to a given simulation (1kx5-a_sol.top is related to 1kx5_sol-a.xtc).
DOI: 10.5281/zenodo.11353259
title: Nucleosome core particle MD simulations

description: Gromacs topology files and xtc trajectory files of nucleosome core particule containing the alpha-palindromic sequence based on the 1KX5 PDB structure with 0.15 M of NaCl salt. Each trajectory is of 1 µs. Force field used: Amber14ff with IDP correction for the histone tails, parmbsc1, TIP3P water model.

The letter in the name of the file are associated to a given simulation (1kx5-a_sol.top is related to 1kx5_sol-a.xtc).
DOI: 10.18419/darus-1634
title: The DUNE-Phasefield Module (release 1.0)

description: The DUNE-Phasefield module contains local operators and grid function spaces for solving Cahn-Hilliard and Cahn-Hilliard-Navier-Stokes systems in a FEM framework. The module additionally provides option-classes for physical properties, multiple Cahn-Hilliard potentials, a timestep-manager and grid adaptivity.
description: Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313.
DOI: 10.6084/m9.figshare.30759383
title: A preliminary inventory of alien and invasive plant species within protected areas of the City of Johannesburg, Gauteng province, South Africa

description: This dataset includes two files: a csv file with a list of alien and invasive plant species of the City of Johannesburg Metropolitan protected areas and metadata word document that has a full description of each column in the dataset.
DOI: 10.18419/darus-1849
title: NMTVis - Neural Machine Translation Visualization System

description: NMTVis is a web-based visual analytics system to analyze, understand, and correct translations generated with neural machine translation. First, a document can be translated using a neural machine translation model (we support an LSTM-based and the Transformer architecture). Afterward, users can find mistranslated sentences, explore and correct these sentences and retrain the model to generate a better translation for the whole document. Our approach targets the correction of domain-specific documents.
description: You may find the most recent version of the source code on GitHub: https://github.com/MunzT/NMTVis
<br>
Trained models for translation from German to English and vice versa can be found here: https://doi.org/10.18419/darus-1850
DOI: 10.6084/m9.figshare.30759383.v1
title: A preliminary inventory of alien and invasive plant species within protected areas of the City of Johannesburg, Gauteng province, South Africa

description: This dataset includes two files: a csv file with a list of alien and invasive plant species of the City of Johannesburg Metropolitan protected areas and metadata word document that has a full description of each column in the dataset.
DOI: 10.6084/m9.figshare.30759383.v2
title: A preliminary inventory of alien and invasive plant species within protected areas of the City of Johannesburg, Gauteng province, South Africa

description: This dataset includes two files: a csv file with a list of alien and invasive plant species of the City of Johannesburg Metropolitan protected areas and metadata word document that has a full description of each column in the dataset.
DOI: 10.18419/darus-1130
title: Supplemental Material for Comparative Visual Gaze Analysis for Virtual Board Games

description: Supplemental material for "Comparative Visual Gaze Analysis for Virtual Board Games".&lt;br&gt;
Contains the source code, an executable file, an example data set, a video for demonstration of the analysis system and additional information about Go.&lt;br&gt;
The analysis system supports eye tracking researchers in analyzing and comparing eye movement behavior of two people that view the same content on different monitors and whose eye movements were recorded with Tobii eye tracking systems.&lt;br&gt;
For more information see the Readme file.
description: You may find the most recent version of the source code on GitHub: https://github.com/MunzT/ETFuse
DOI: 10.18419/darus-477
title: Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

description: This dataset contains simulation input files in GROMACS format accompanying the mentioned publication.
Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface. Furthermore each pore has two catalytic centers placed point-symmetrical towards each other.
The simulation is divided in three steps, an energy-minimization, an NVT equilibration and finally the NVT production simulation run.
DOI: 10.18419/darus-482
title: Supplemental Material for Case Study about Challenges in Soft Tissue Manipulation

description: Supplemental image and video material for the paper "Challenges in robotic soft tissue manipulation - Problem identification based on an interdisciplinary case study of a teleoperated drawing robot in practice" presented at the 2019 conference M2VIP.
The presented results are the outcome of the 2019 summer school project within the International Research Training Group (IRTG) "Soft Tissue Robotics".
Please refer to the project homepage for further information on the IRTG : https://www.str.uni-stuttgart.de/.
The setup was used for the analysis and identification of challenges in soft tissue manipulation with rigid robots. It was built by a team of PhD students within one week of interdisciplinary work during the 2019 summer school at the University of Auckland.
The setup consists of a 6-axis robot (UR5 of Universal Robots), which has a flexible pen with integrated flex sensors as end effector. A balloon is attached to a fixture in front of the robot which is equipped with a load cell for z-axis force measurement. For the human-machine interface, a haptic device is used. The control for these components is implemented as a distributed control architecture using several PCs and microcontrollers.
The robot control is controlled by teleoperation. The forces measured at the end effector are feed back to the operator through the haptic decive. For more information on the utilized teleoperation framework refer to the paper of Gorjup et al. which is listed as related publication.
DOI: 10.15468/dl.x8vp86
title: Occurrence Download

description: A dataset containing 23990 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((149.7416626843719 -30.34643996922858,149.7416626843719 -30.317462755362044,149.8062502573946 -30.317462755362044,149.8062502573946 -30.34643996922858,149.7416626843719 -30.34643996922858))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2015",
 "Year is less than or equal to 2025"
 ]
}

 The dataset includes 23990 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0021947-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25505/fiz.icsd.cc2nsbjb
title: CSD 2466252: Experimental Crystal Structure Determination

description: Related Article: Madalyn R. Gragg, Allana G. Iwanicki, Maxime A. Siegler, Tyrel M. McQueen|2025|Dalton Trans.|54|17638|doi:10.1039/d5dt01468a
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2nsbkc
title: CSD 2466253: Experimental Crystal Structure Determination

description: Related Article: Madalyn R. Gragg, Allana G. Iwanicki, Maxime A. Siegler, Tyrel M. McQueen|2025|Dalton Trans.|54|17638|doi:10.1039/d5dt01468a
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25505/fiz.icsd.cc2nsbld
title: CSD 2466254: Experimental Crystal Structure Determination

description: Related Article: Madalyn R. Gragg, Allana G. Iwanicki, Maxime A. Siegler, Tyrel M. McQueen|2025|Dalton Trans.|54|17638|doi:10.1039/d5dt01468a
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.nryr6s
title: Occurrence Download

description: A dataset containing 591 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Material citation, Fossil, Living Specimen, Occurrence evidence)",
 "Country is Thailand",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Elephas maximus"
 ]
}

 The dataset includes 591 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0021948-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccdc.csd.cc2nygmq
title: CCDC 2471184: Experimental Crystal Structure Determination

description: Related Article: Eunbi Kim, Meredith A. Borden, Junha Hwang, Abigail G. Doyle, Sun Dongbang|2025|Org.Lett.|27|9454|doi:10.1021/acs.orglett.5c02788
description: Related Article: Eunbi Kim, Meredith Borden, Junha Hwang, Abigail G. Doyle, Sun Dongbang|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2p4lq5
title: CCDC 2477077: Experimental Crystal Structure Determination

description: Related Article: Ryoji Tanaka|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2p4yng
title: CCDC 2477416: Experimental Crystal Structure Determination

description: Related Article: Wen-Hua Chiou|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2p4yqj
title: CCDC 2477418: Experimental Crystal Structure Determination

description: Related Article: Wen-Hua Chiou|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2p4ysl
title: CCDC 2477420: Experimental Crystal Structure Determination

description: Related Article: Kimiko M. Crossley, Eloise M. Cole, Anna Larkin, Molly A. Ambrose, Kieran Godfree, David S. Pugh|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.2a9uye
title: Occurrence Download

description: A dataset containing 122017 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Spain",
 "DatasetKey is one of (Localización de táxones botánicos de interés para la identificación de hábitats de la REDIAM (Secretaría General de Medio Ambiente, Agua y Cambio Climático), Tercer Inventario Forestal Nacional. Ministerio de Agricultura, Alimentación y Medio Ambiente (España/Spain), Banco de Datos de la Biodiversidad de la Comunitat Valenciana, FloraCAT: Banco de datos de los cormófitos de Cataluña, Spatially explicit database of tree related microhabitats (TreMs), Sistema de Información de la vegetación Ibérica y Macaronésica, Red de parcelas permanentes del ICIFOR INIA, Long-term record of defoliation intensity in monitoring plots of pine woodland by the pine processionary moth (Thaumetopoea pityocampa))",
 "Geometry POLYGON((-8.97238 43.27027,-8.72453 41.99393,-6.67979 42.03996,-6.1841 41.48535,-7.11353 39.64987,-7.85707 37.42067,-7.05156 37.32218,-5.81233 36.08027,-2.21855 36.72857,-0.91735 37.56815,0.01207 38.68915,0.50777 40.55037,3.17212 41.76326,3.0482 42.58977,-1.66089 43.49544,-3.89152 43.45047,-7.67118 43.89862,-8.97238 43.27027))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Pinus nigra"
 ]
}

 The dataset includes 122017 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0021940-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccdc.csd.cc2p50kg
title: CCDC 2477475: Experimental Crystal Structure Determination

description: Related Article: Bouicha, Mohamed Achraf, Turowska-Tyrk, Ilona, Loiseau, Frederique, Nasri, Habib|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.