cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2dncs7
title: CCDC 2224119: Experimental Crystal Structure Determination

description: Related Article: Paul P. Sinclair, Richmond Sarpong|2024|Angew.Chem.,Int.Ed.|63|e202409139|doi:10.1002/anie.202409139
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.cc2dnct8
title: CCDC 2224120: Experimental Crystal Structure Determination

description: Related Article: Paul P. Sinclair, Richmond Sarpong|2024|Angew.Chem.,Int.Ed.|63|e202409139|doi:10.1002/anie.202409139
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.cc2dncv9
title: CCDC 2224121: Experimental Crystal Structure Determination

description: Related Article: Paul P. Sinclair, Richmond Sarpong|2024|Angew.Chem.,Int.Ed.|63|e202409139|doi:10.1002/anie.202409139
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: 10.18419/darus-1851/9
title: case6-100mio.py
DOI: 10.18419/darus-1851/10
title: measurement.tcl
DOI: 10.18419/darus-1851/11
title: generate-uniform-random-mpiio-data.cc
DOI: 10.18419/darus-1851/12
title: plot-setup.py

description: Plots the setup. Input is a txt file of the particle positions (agglomerate-1954.txt).
DOI: 10.18419/darus-1851/13
title: generate-grid-mpiio-data.cc
DOI: 10.18419/darus-1851/14
title: spinodal_decomposition.py
DOI: 10.5517/ccdc.csd.cc2fh9nx
title: CCDC 2249039: Experimental Crystal Structure Determination

description: Related Article: Richard Rudolf, Derman Batman, Niklas Mehner, Robert R. M. Walter, Biprajit Sarkar|2024|Chem.-Eur.J.|30|e202400730|doi:10.1002/chem.202400730
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.cc2fw5bv
title: CCDC 2260437: Experimental Crystal Structure Determination

description: Related Article: Richard Rudolf, Derman Batman, Niklas Mehner, Robert R. M. Walter, Biprajit Sarkar|2024|Chem.-Eur.J.|30|e202400730|doi:10.1002/chem.202400730
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: 10.18419/darus-1851/15
title: simulate-agglomerate.py
DOI: 10.5517/ccdc.csd.cc2fydng
title: CCDC 2262586: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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: 10.18419/darus-1851/16
title: lj-reba-1700ppp.dat

description: Average, minimum and maximum runtime as well as imbalance every 4000 time steps.
Data generated using the SFC-based spatial domain decomposition optimized for the number of particles per subdomain.
DOI: 10.5517/ccdc.csd.cc2fnd0j
title: CCDC 2253917: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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.cc2fygvq
title: CCDC 2262654: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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: 10.18419/darus-1851/17
title: simulation-result-data-extracted.tab
DOI: 10.5517/ccdc.csd.cc2fgh9q
title: CCDC 2248253: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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: 10.18419/darus-1851/18
title: plot.py
DOI: 10.5517/ccdc.csd.cc2ffxc5
title: CCDC 2247697: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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.cc2fs2fr
title: CCDC 2257464: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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.cc2fhdgt
title: CCDC 2249126: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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: 10.18419/darus-1851/19
title: espresso-old_custom.zip

description: Old version of ESPResSo with custom additions to perform coupled load-balancing.
DOI: 10.5517/ccdc.csd.cc2fhdhv
title: CCDC 2249127: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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.cc2fzkyy
title: CCDC 2263711: Experimental Crystal Structure Determination

description: Related Article: Richard Rudolf, Derman Batman, Niklas Mehner, Robert R. M. Walter, Biprajit Sarkar|2024|Chem.-Eur.J.|30|e202400730|doi:10.1002/chem.202400730
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: 10.18419/darus-1851/20
title: flowfield_patch_for_ESPResSo-4.1.2+generic_dd.diff

description: Patch to allow for the inclusion of an external time-dependent flow field like in our soot particle agglomeration simulation methodology.
DOI: 10.5517/ccdc.csd.cc2fzy2g
title: CCDC 2264056: Experimental Crystal Structure Determination

description: Related Article: Kejiang Liang, Yimin Liang, Min Tang, Jiali Liu, Zheng-Bin Tang, Zhichang Liu|2024|Angew.Chem.,Int.Ed.|63|e202409507|doi:10.1002/anie.202409507
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.cc2fzy1f
title: CCDC 2264055: Experimental Crystal Structure Determination

description: Related Article: Kejiang Liang, Yimin Liang, Min Tang, Jiali Liu, Zheng-Bin Tang, Zhichang Liu|2024|Angew.Chem.,Int.Ed.|63|e202409507|doi:10.1002/anie.202409507
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.cc2g3n7h
title: CCDC 2267626: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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: 10.18419/darus-1851/21
title: measurement_patch_for_ESPResSo-4.1.2+generic_dd.diff

description: Patch to add measurements to ESPResSo-4.1.2+generic_dd
DOI: 10.18419/darus-1851/22
title: espresso-4.1.2+generic_dd-1.zip

description: ESPResSo 4.1.2 with generic_dd module to use librepa as backend to ESPResSo.
DOI: 10.5517/ccdc.csd.cc2fydmf
title: CCDC 2262585: Experimental Crystal Structure Determination

description: Related Article: Perrine M. R. Wingering, Felix Krämer, Melina E. A. Dilanas, Cristina Ruiz-Martínez, Ignacio Fernández, Frank Breher
|2024|Chem.-Eur.J.|30|e202400781|doi:10.1002/chem.202400781
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.cc2ghm4r
title: CCDC 2279124: Experimental Crystal Structure Determination

description: Related Article: Richard Rudolf, Derman Batman, Niklas Mehner, Robert R. M. Walter, Biprajit Sarkar|2024|Chem.-Eur.J.|30|e202400730|doi:10.1002/chem.202400730
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.ktd2ty
title: Occurrence Download

description: A dataset containing 546676 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "License is one of (CC-BY 4.0, CC-BY-NC 4.0)",
 "OccurrenceStatus is Present",
 "TaxonKey is Juniperus communis L."
 ]
}

 The dataset includes 546676 records from 1565 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006851-241107131044228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15156/bio/sh0178997.10fu
title: SH0178997.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0178998.10fu
title: SH0178998.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0178999.10fu
title: SH0178999.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15468/dl.de2wps
title: Occurrence Download

description: A dataset containing 2624 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is North America",
 "Country is Mexico",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Agave angustifolia"
 ]
}

 The dataset includes 2624 records from 85 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001649-260108223611665/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15156/bio/sh0179000.10fu
title: SH0179000.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh0179001.10fu
title: SH0179001.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.5281/zenodo.17962594
title: Demo dataset for phase-locked flow decomposition of a single-use stirred bioreactor

description: This dataset contains a time-resolved three-dimensional velocity field extracted on an x–z plane of a single-use stirred bioreactor DES simulation.

The data are provided as a MATLAB .mat file and are intended to be used as a demonstration dataset for the accompanying MATLAB code implementing phase-locked flow decomposition and energy triad analysis.

The dataset is reduced with respect to the full production simulation but preserves the harmonic content required for phase-locked analysis.
DOI: 10.15156/bio/sh0179002.10fu
title: SH0179002.10FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.5281/zenodo.17962593
title: Demo dataset for phase-locked flow decomposition of a single-use stirred bioreactor

description: This dataset contains a time-resolved three-dimensional velocity field extracted on an x–z plane of a single-use stirred bioreactor DES simulation.

The data are provided as a MATLAB .mat file and are intended to be used as a demonstration dataset for the accompanying MATLAB code implementing phase-locked flow decomposition and energy triad analysis.

The dataset is reduced with respect to the full production simulation but preserves the harmonic content required for phase-locked analysis.