cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7459306
title: Global Mangrove Watch: Monthly Alerts of Mangrove Loss for Africa 2019--2022

description: This results from a prototype change alert system (Bunting et al., 2023) that has been developed to identify mangrove losses on a monthly basis. Implemented on the Microsoft Planetary Computer, the Global Mangrove Watch v3.0 mangrove baseline extent map (Bunting et al., 2022) for 2018 was refined and used to define the mangrove extent mask under which potential losses would be identified. The study period was 2018-2022 due to the availability of the Copernicus Sentinel-2 imagery used for the study. The alert system is based on optimised NDVI thresholds used to identify mangrove losses and a temporal scoring system used to filter false positives. The alert system was found to have an estimated overall accuracy of 92.1 %, with the alert commission and omission estimated to be 10.4 % and 20.6 %, respectively. The alert system is presently limited to Africa, where significant losses were identified in the study period, with 90 % of the loss alerts identified in Nigeria, Guinea-Bissau, Madagascar, Mozambique and Guinea. The drivers of those losses vary, with West Africa primarily driven by economic activities such as agricultural conversion and infrastructure development. At the same time, East Africa is dominated by climatic drivers, primarily storm frequency and intensity. Production of the monthly loss alerts for Africa will be continued as part of the wider Global Mangrove Watch project, and the spatial coverage is expected to be expanded over the coming months and years. Future updates of the mangrove loss alerts will be via the Global Mangrove Watch portal: https://www.globalmangrovewatch.org
DOI: 10.5281/zenodo.7459305
title: Global Mangrove Watch: Monthly Alerts of Mangrove Loss for Africa 2019--2022

description: This results from a prototype change alert system (Bunting et al., 2023) that has been developed to identify mangrove losses on a monthly basis. Implemented on the Microsoft Planetary Computer, the Global Mangrove Watch v3.0 mangrove baseline extent map (Bunting et al., 2022) for 2018 was refined and used to define the mangrove extent mask under which potential losses would be identified. The study period was 2018-2022 due to the availability of the Copernicus Sentinel-2 imagery used for the study. The alert system is based on optimised NDVI thresholds used to identify mangrove losses and a temporal scoring system used to filter false positives. The alert system was found to have an estimated overall accuracy of 92.1 %, with the alert commission and omission estimated to be 10.4 % and 20.6 %, respectively. The alert system is presently limited to Africa, where significant losses were identified in the study period, with 90 % of the loss alerts identified in Nigeria, Guinea-Bissau, Madagascar, Mozambique and Guinea. The drivers of those losses vary, with West Africa primarily driven by economic activities such as agricultural conversion and infrastructure development. At the same time, East Africa is dominated by climatic drivers, primarily storm frequency and intensity. Production of the monthly loss alerts for Africa will be continued as part of the wider Global Mangrove Watch project, and the spatial coverage is expected to be expanded over the coming months and years. Future updates of the mangrove loss alerts will be via the Global Mangrove Watch portal: https://www.globalmangrovewatch.org
DOI: 10.14278/rodare.1856
title: Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"

description: <pre><em># </em>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory". Its goal is to enable interested parties to reproduce the experiments we have carried out. <em>## </em>Prerequesites The following software versions are needed for the python scripts: <em>- </em>`python`: 3.8.x <em>- </em>`mala`: 1.1.0 (with `dftpy` installed) Further, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional data such as local pseudopotentials and ML models (for references, see publication). <em>## </em>Contents <em>- </em>`scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory analysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted to perform all of the calculations given in the publication. <em>- </em>`data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium). Since the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized trajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and `MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents may differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nosé mass, while for hydrogen data for different temperatures is given. </pre>
DOI: 10.14278/rodare.1648
title: Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"

description: <pre><em># </em>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory". Its goal is to enable interested parties to reproduce the experiments we have carried out. <em>## </em>Prerequesites The following software versions are needed for the python scripts: <em>- </em>`python`: 3.8.x <em>- </em>`mala`: 1.1.0 (with `dftpy` installed) Further, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional data such as local pseudopotentials and ML models (for references, see publication). <em>## </em>Contents <em>- </em>`scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory analysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted to perform all of the calculations given in the publication. <em>- </em>`data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium). Since the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized trajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and `MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents may differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nosé mass, while for hydrogen data for different temperatures is given. </pre>
DOI: 10.14278/rodare.1404
title: Data publication: Density functionals with spin-density accuracy for open shells

description: Data for the figures of the main paper (https://aip.scitation.org/doi/10.1063/5.0071991) and supplementary information, arranged by figure number. Notes:<br> - A few energies are given as identically zero. These are not actually zero but did not converge.<br> - All data is given in the units in which it appears in the paper, and columns are labelled using the same notation as in the paper.
DOI: 10.14278/rodare.1403
title: Data publication: Density functionals with spin-density accuracy for open shells

description: Data for the figures of the main paper (https://aip.scitation.org/doi/10.1063/5.0071991) and supplementary information, arranged by figure number. Notes:<br> - A few energies are given as identically zero. These are not actually zero but did not converge.<br> - All data is given in the units in which it appears in the paper, and columns are labelled using the same notation as in the paper.
DOI: 10.14278/rodare.1997
title: (Data set) Effect of magnetism and phonons on localized carriers in ferrimagnetic kagome metals GdMn6Sn6 and TbMn6Sn6

description: Data from the publication are given in Origin format with Figure codes. More data are available upon request.
DOI: 10.14278/rodare.1996
title: (Data set) Effect of magnetism and phonons on localized carriers in ferrimagnetic kagome metals GdMn6Sn6 and TbMn6Sn6

description: Data from the publication are given in Origin format with Figure codes. More data are available upon request.
DOI: 10.5281/zenodo.7576012
title: Topo Düsseldorf Dreieck

description: Questionnaire/s and index cards, partly selected enclosures regarding the history of a German pharmacy, catalogued via Kalliope portal (Fragebogen und Karteikarten, ggf. gemeinfreie Anlagen zur Apothekengeschichte; als Katalog dient das Nachlassportal Kalliope): https://kalliope-verbund.info/ead?ead.id=DE-611-BF-7096/ Please note: The Kalliope catalogue entry might indicate related material in the archival folder which cannot be published due to copyright or other legal restrictions (NB: Das Katalogisat bei Kalliope kann auch auf Materialien - teils erheblichen Umfangs - verweisen, die aus archiv- oder urheberrechtlichen Gründen nicht veröffentlicht werden dürfen).
DOI: 10.14278/rodare.1995
title: (Data set) Effect of nonhydrostatic pressure on the superconducting kagome metal CsV₃Sb₅

description: Data from the publication are given in Origin format with Figure codes. More data are available upon request.
DOI: 10.14278/rodare.1994
title: (Data set) Effect of nonhydrostatic pressure on the superconducting kagome metal CsV₃Sb₅

description: Data from the publication are given in Origin format with Figure codes. More data are available upon request.
DOI: 10.5281/zenodo.7576021
title: Topo Düsseldorf Dreieck

description: Questionnaire/s and index cards, partly selected enclosures regarding the history of a German pharmacy, catalogued via Kalliope portal (Fragebogen und Karteikarten, ggf. gemeinfreie Anlagen zur Apothekengeschichte; als Katalog dient das Nachlassportal Kalliope): https://kalliope-verbund.info/ead?ead.id=DE-611-BF-7096/ Please note: The Kalliope catalogue entry might indicate related material in the archival folder which cannot be published due to copyright or other legal restrictions (NB: Das Katalogisat bei Kalliope kann auch auf Materialien - teils erheblichen Umfangs - verweisen, die aus archiv- oder urheberrechtlichen Gründen nicht veröffentlicht werden dürfen).
DOI: 10.5281/zenodo.7576022
title: Topo Düsseldorf Dreieck

description: Questionnaire/s and index cards, partly selected enclosures regarding the history of a German pharmacy, catalogued via Kalliope portal (Fragebogen und Karteikarten, ggf. gemeinfreie Anlagen zur Apothekengeschichte; als Katalog dient das Nachlassportal Kalliope): https://kalliope-verbund.info/ead?ead.id=DE-611-BF-7096/ Please note: The Kalliope catalogue entry might indicate related material in the archival folder which cannot be published due to copyright or other legal restrictions (NB: Das Katalogisat bei Kalliope kann auch auf Materialien - teils erheblichen Umfangs - verweisen, die aus archiv- oder urheberrechtlichen Gründen nicht veröffentlicht werden dürfen).
DOI: 10.5281/zenodo.6509949
title: The updated check-list of alien plant species in the Republic of Mordovia, European Russia

description: This dataset, “THE UPDATED CHECK-LIST OF ALIEN PLANT SPECIES IN THE REPUBLIC OF MORDOVIA, EUROPEAN RUSSIA”, includes information on the composition of the alien flora of the Republic of Mordovia (European Russia) relevant by 05 May 2022. The dataset contains information on 439 alien plant species belonging to 264 genera and 68 families. Lists of alien flora of both Republic of Mordovia and each municipal district are presented on separate sheets of *XLSX files in Russian [Dataset(alien plants_Mordovia)RUS.xlsx] and English [Dataset(alien plants_Mordovia)ENG.xlsx]. For each species, the Latin name of the species and family is given according to Silaeva et al. (2010) and the Latin name of each taxon according to POWO (2022). The dataset provides information about the distribution of each species in districts of the Republic of Mordovia, as well as groups according to the time of introduction, the way of introduction, and the level of naturalisation. ----------------------- Этот набор данных, “ОБНОВЛЕННЫЙ СПИСОК ЧУЖЕЗЕМНЫХ ВИДОВ РАСТЕНИЙ РЕСПУБЛИКИ МОРДОВИЯ (ЕВРОПЕЙСКАЯ РОССИЯ)”, включает актуальные на 05 мая 2022 г. сведения о составе чужеземной флоры Республики Мордовия (Европейская Россия). Набор данных содержит информацию о 439 видах чужеземной флоры, относящихся к 264 родам и 68 семействам. Списки чужеземной флоры Республики Мордовия и каждого муниципального района представлены на отдельных листах файлов *XLSX на русском [Dataset(alien plants_Mordovia)RUS.xlsx] и английском [Dataset(alien plants_Mordovia)ENG.xlsx]. Для каждого вида приведены латинское название вида и семейства согласно публикации Силаевой и др. (2010) и латинское название таксона, согласно POWO (2022). Приведены сведения о распределении каждого вида в районах Республики Мордовия, а также группы по времени интродукции, способу интродукции, степени натурализации.
DOI: 10.5281/zenodo.6509948
title: The updated check-list of alien plant species in the Republic of Mordovia, European Russia

description: This dataset, “THE UPDATED CHECK-LIST OF ALIEN PLANT SPECIES IN THE REPUBLIC OF MORDOVIA, EUROPEAN RUSSIA”, includes information on the composition of the alien flora of the Republic of Mordovia (European Russia) relevant by 05 May 2022. The dataset contains information on 439 alien plant species belonging to 264 genera and 68 families. Lists of alien flora of both Republic of Mordovia and each municipal district are presented on separate sheets of *XLSX files in Russian [Dataset(alien plants_Mordovia)RUS.xlsx] and English [Dataset(alien plants_Mordovia)ENG.xlsx]. For each species, the Latin name of the species and family is given according to Silaeva et al. (2010) and the Latin name of each taxon according to POWO (2022). The dataset provides information about the distribution of each species in districts of the Republic of Mordovia, as well as groups according to the time of introduction, the way of introduction, and the level of naturalisation. ----------------------- Этот набор данных, “ОБНОВЛЕННЫЙ СПИСОК ЧУЖЕЗЕМНЫХ ВИДОВ РАСТЕНИЙ РЕСПУБЛИКИ МОРДОВИЯ (ЕВРОПЕЙСКАЯ РОССИЯ)”, включает актуальные на 05 мая 2022 г. сведения о составе чужеземной флоры Республики Мордовия (Европейская Россия). Набор данных содержит информацию о 439 видах чужеземной флоры, относящихся к 264 родам и 68 семействам. Списки чужеземной флоры Республики Мордовия и каждого муниципального района представлены на отдельных листах файлов *XLSX на русском [Dataset(alien plants_Mordovia)RUS.xlsx] и английском [Dataset(alien plants_Mordovia)ENG.xlsx]. Для каждого вида приведены латинское название вида и семейства согласно публикации Силаевой и др. (2010) и латинское название таксона, согласно POWO (2022). Приведены сведения о распределении каждого вида в районах Республики Мордовия, а также группы по времени интродукции, способу интродукции, степени натурализации.
DOI: 10.5517/ccdc.csd.cc1q7fgv
title: CCDC 1586067: Experimental Crystal Structure Determination

description: Related Article: Daniela Fonseca, Carolina Páez, Laura Ibarra, Paola García-Huertas, Mario A. Macías, Omar Triana-Chávez, John J. Hurtado|2019|Transition Met.Chem.|44|135|doi:10.1007/s11243-018-0277-6
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.cc1q7fhw
title: CCDC 1586068: Experimental Crystal Structure Determination

description: Related Article: Daniela Fonseca, Carolina Páez, Laura Ibarra, Paola García-Huertas, Mario A. Macías, Omar Triana-Chávez, John J. Hurtado|2019|Transition Met.Chem.|44|135|doi:10.1007/s11243-018-0277-6
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.cc20tbfm
title: CCDC 1871390: Experimental Crystal Structure Determination

description: Related Article: Meng Guan Tay, Ying Ying Chia, Suzie Hui Chin Kuan, Tze Pei Phan|2019|Transition Met.Chem.|44|293|doi:10.1007/s11243-018-00293-0
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.cc20tbgn
title: CCDC 1871391: Experimental Crystal Structure Determination

description: Related Article: Meng Guan Tay, Ying Ying Chia, Suzie Hui Chin Kuan, Tze Pei Phan|2019|Transition Met.Chem.|44|293|doi:10.1007/s11243-018-00293-0
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.cc20tbhp
title: CCDC 1871392: Experimental Crystal Structure Determination

description: Related Article: Meng Guan Tay, Ying Ying Chia, Suzie Hui Chin Kuan, Tze Pei Phan|2019|Transition Met.Chem.|44|293|doi:10.1007/s11243-018-00293-0
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.cc204hqd
title: CCDC 1851373: Experimental Crystal Structure Determination

description: Related Article: Xiangjie Li, Ang Liu, Xue-Dong Du, Fu-Xue Wang, Chong-Chen Wang
|2019|Transition Met.Chem.|44|311|doi:10.1007/s11243-018-00295-y
description: Related Article: Xiangjie Li|2018|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.cc20tbjq
title: CCDC 1871393: Experimental Crystal Structure Determination

description: Related Article: Meng Guan Tay, Ying Ying Chia, Suzie Hui Chin Kuan, Tze Pei Phan|2019|Transition Met.Chem.|44|293|doi:10.1007/s11243-018-00293-0
description: Related Article: Chia Ying Ying, Kuan Suzie Hui Chin, Phan Tze Pei, Tay Meng Guan|2019|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.cc204hrf
title: CCDC 1851374: Experimental Crystal Structure Determination

description: Related Article: Xiangjie Li, Ang Liu, Xue-Dong Du, Fu-Xue Wang, Chong-Chen Wang
|2019|Transition Met.Chem.|44|311|doi:10.1007/s11243-018-00295-y
description: Related Article: Xiangjie Li|2018|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.cc204hsg
title: CCDC 1851375: Experimental Crystal Structure Determination

description: Related Article: Xiangjie Li, Ang Liu, Xue-Dong Du, Fu-Xue Wang, Chong-Chen Wang
|2019|Transition Met.Chem.|44|311|doi:10.1007/s11243-018-00295-y
description: Related Article: Xiangjie Li|2018|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.cc21cl12
title: CCDC 1887963: Experimental Crystal Structure Determination

description: Related Article: S. Akilandeswari, L. Jothi, Kaushik Pal, M. Abd Elkodous, Gharieb S. El-Sayyad|2022|J.Cluster Sci.|33|439|doi:10.1007/s10876-020-01825-4
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.cc21zvjf
title: CCDC 1906485: Experimental Crystal Structure Determination

description: Related Article: Ai-Quan Jia,  Ming-Ming Sheng,  Guang Che,  Chao Xu,  Qian-Feng Zhang|2020|J.Cluster Sci.|31|1233|doi:10.1007/s10876-019-01730-5
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.cc21zvkg
title: CCDC 1906486: Experimental Crystal Structure Determination

description: Related Article: Ai-Quan Jia,  Ming-Ming Sheng,  Guang Che,  Chao Xu,  Qian-Feng Zhang|2020|J.Cluster Sci.|31|1233|doi:10.1007/s10876-019-01730-5
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.cc21zvlh
title: CCDC 1906487: Experimental Crystal Structure Determination

description: Related Article: Ai-Quan Jia,  Ming-Ming Sheng,  Guang Che,  Chao Xu,  Qian-Feng Zhang|2020|J.Cluster Sci.|31|1233|doi:10.1007/s10876-019-01730-5
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.