cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.800mt0
title: Occurrence Download

description: A dataset containing 1726 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Rana macrocnemis Boulenger, 1885"
 ]
}

 The dataset includes 1726 records from 32 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008844-160822134323880/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6usakb
title: Occurrence Download

description: A dataset containing 92 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Euphorbia halemanui Sherff"
 ]
}

 The dataset includes 92 records from 16 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050573-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bwz3ce
title: Occurrence Download

description: A dataset containing 8 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dicraeopetalum stipulare Harms"
 ]
}

 The dataset includes 8 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023696-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.g9k03f
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hypogastrura leo J.G.Palacios-Vargas, 1986"
 ]
}

 The dataset includes 6 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008844-170826194755519/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cr6pgm
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Excoecaria poilanei Gagnep."
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050577-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7kdn97
title: Occurrence Download

description: A dataset containing 4 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Deschampsia gulariantzii Prob. & Tzvelev"
 ]
}

 The dataset includes 4 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023710-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7mno9r
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Carangoides fulvoguttatus (Forsskål, 1775)",
 "Country is India"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010508-160623103540712/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qjxp8v
title: Occurrence Download

description: A dataset containing 104 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Anachis fluctuata (G.B.Sowerby I, 1832)",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 {
 "not" : {
 "BasisOfRecord" : [
 "is Fossil"
 ]
 }
 },
 {
 "or" : [
 {
 "not" : {
 "EstablishmentMeans" : [
 "is MANAGED"
 ]
 }
 },
 {
 "not" : {
 "EstablishmentMeans" : [
 "is not null"
 ]
 }
 }
 ]
 },
 {
 "or" : [
 "OccurrenceStatus is Present",
 {
 "not" : {
 "OccurrenceStatus" : [
 "is not null"
 ]
 }
 }
 ]
 }
 ]
}

 The dataset includes 104 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0040547-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.t5a4hj
title: Occurrence Download

description: A dataset containing 2859 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Tregellasia leucops (Salvadori, 1876)"
 ]
}

 The dataset includes 2859 records from 32 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023695-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wm8r79
title: Occurrence Download

description: A dataset containing 43011 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Galeocerdo cuvier (Péron & Lesueur, 1822)"
 ]
}

 The dataset includes 43011 records from 210 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0039222-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xowfpg
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Dinoflagellate abundance of Hole 38-336"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010508-160822134323880/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qeypjh
title: Occurrence Download

description: A dataset containing 98 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Anachis lyrata (G.B.Sowerby I, 1832)",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 {
 "not" : {
 "BasisOfRecord" : [
 "is Fossil"
 ]
 }
 },
 {
 "or" : [
 {
 "not" : {
 "EstablishmentMeans" : [
 "is MANAGED"
 ]
 }
 },
 {
 "not" : {
 "EstablishmentMeans" : [
 "is not null"
 ]
 }
 }
 ]
 },
 {
 "or" : [
 "OccurrenceStatus is Present",
 {
 "not" : {
 "OccurrenceStatus" : [
 "is not null"
 ]
 }
 }
 ]
 }
 ]
}

 The dataset includes 98 records from 28 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0040560-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mfnbks
title: Occurrence Download

description: A dataset containing 7262 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Dasyornis brachypterus (Latham, 1802)"
 ]
}

 The dataset includes 7262 records from 25 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023700-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.pcv2xw
title: Occurrence Download

description: A dataset containing 31725580 species occurrences available in GBIF matching the query:
{
 "or" : [
 "PublishingCountry is Colombia",
 {
 "and" : [
 "Country is Colombia",
 {
 "not" : {
 "Issue" : [
 "is Country coordinate mismatch"
 ]
 }
 }
 ]
 }
 ]
}

 The dataset includes 31725580 records from 4536 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050578-240314170635999/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.cc2mm47n
title: CCDC 2431461: Experimental Crystal Structure Determination

description: Related Article: Ying-Xin Ma, Wen-Hao Li, Meng-Yan Zhang, Shuai Zhao, Zhao-Ji Lv, Hong-Tao Lin, Liang-Sheng Liao, Xue-Dong Wang|2025|Nat.Commun.|16|10647|doi:10.1038/s41467-025-65650-x
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.cc2mm48p
title: CCDC 2431462: Experimental Crystal Structure Determination

description: Related Article: Ying-Xin Ma, Wen-Hao Li, Meng-Yan Zhang, Shuai Zhao, Zhao-Ji Lv, Hong-Tao Lin, Liang-Sheng Liao, Xue-Dong Wang|2025|Nat.Commun.|16|10647|doi:10.1038/s41467-025-65650-x
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.cc2mmdzn
title: CCDC 2431732: Experimental Crystal Structure Determination

description: Related Article: Ying-Xin Ma, Wen-Hao Li, Meng-Yan Zhang, Shuai Zhao, Zhao-Ji Lv, Hong-Tao Lin, Liang-Sheng Liao, Xue-Dong Wang|2025|Nat.Commun.|16|10647|doi:10.1038/s41467-025-65650-x
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.cc2mmnxv
title: CCDC 2431978: Experimental Crystal Structure Determination

description: Related Article: Kui‐Zhu Song, Wei‐Chen Guo, Ming‐Jun Ji, Ying Han, Hai‐Yan Lu, Chuan‐Feng Chen|2025|Chem.-Eur.J.|31|n/a|doi:10.1002/chem.202502916
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.cc2nfywy
title: CCDC 2456281: Experimental Crystal Structure Determination

description: Related Article: Alberto Pérez‐Bitrián, Daniel Joven‐Sancho, Miguel Baya, Antonio Martín, Jesús Orduna, Babil Menjón|2025|Eur.J.Inorg.Chem.|28|n/a|doi:10.1002/ejic.202500315
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.cc2ngkyn
title: CCDC 2456872: Experimental Crystal Structure Determination

description: Related Article: Yuto Hino, Takumi Matsuo, Shotaro Hayashi|2025|Nat.Commun.|16|10191|doi:10.1038/s41467-025-66447-8
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.tgt3d3
title: Occurrence Download

description: A dataset containing 17 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bolitoglossa centenorum"
 ]
}

 The dataset includes 17 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064087-251120083545085/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.cc2qhhrh
title: CCDC 2517347: Experimental Crystal Structure Determination

description: Related Article: Dongjing Hong|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: 10.6084/m9.figshare.30940526
title: Ferriere Fault zone (Voltri massif): mineral database

description: Representative Raman spectra of the main rock forming minerals from the Ferriere Fault Core (Voltri Massif, Italy) + representative EDS mineral compositions (oxides weight percent, wt%).
DOI: 10.6084/m9.figshare.30940526.v1
title: Ferriere Fault zone (Voltri massif): mineral database

description: Representative Raman spectra of the main rock forming minerals from the Ferriere Fault Core (Voltri Massif, Italy) + representative EDS mineral compositions (oxides weight percent, wt%).
DOI: 10.6084/m9.figshare.30940541.v1
title: Maple-leaf iPEPS

description: We study the quantum phase diagram of the spin-$1/2$ nearest-neighbor Heisenberg model on the maple-leaf lattice using infinite projected entangled pair states (iPEPS) combined with a corner transfer matrix renormalization group scheme adapted to $C_3$-symmetric lattices. Focusing on the fully antiferromagnetic $J$-$J_d$ model with $J_h = J_t := J$, we map out the ground-state phase diagram as a function of the dimer coupling $J_d$. Our results show that the system hosts only two phases: a magnetically ordered canted-$120^\circ$ phase and an exact dimer singlet product phase. We identify a first-order transition between these two phases at $J_d/J \approx 1.45$. Within the magnetically ordered phase, we observe small but finite magnetic moments. We also resolve the quantum renormalization of the canting angle, which deviates from the classical prediction over almost the entire magnetically ordered phase.
DOI: 10.6084/m9.figshare.30940541
title: Maple-leaf iPEPS

description: We study the quantum phase diagram of the spin-$1/2$ nearest-neighbor Heisenberg model on the maple-leaf lattice using infinite projected entangled pair states (iPEPS) combined with a corner transfer matrix renormalization group scheme adapted to $C_3$-symmetric lattices. Focusing on the fully antiferromagnetic $J$-$J_d$ model with $J_h = J_t := J$, we map out the ground-state phase diagram as a function of the dimer coupling $J_d$. Our results show that the system hosts only two phases: a magnetically ordered canted-$120^\circ$ phase and an exact dimer singlet product phase. We identify a first-order transition between these two phases at $J_d/J \approx 1.45$. Within the magnetically ordered phase, we observe small but finite magnetic moments. We also resolve the quantum renormalization of the canting angle, which deviates from the classical prediction over almost the entire magnetically ordered phase.
DOI: 10.15468/dl.6s2fm3
title: Occurrence Download

description: A dataset containing 152 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bolitoglossa cerroensis"
 ]
}

 The dataset includes 152 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064089-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25574/10748
title: Chandra X-ray Observatory ObsId 10748

description: Abell 2199: AGN outbursts and merger
DOI: 10.25574/10803
title: Chandra X-ray Observatory ObsId 10803

description: Abell 2199: AGN outbursts and merger
DOI: 10.25574/10804
title: Chandra X-ray Observatory ObsId 10804

description: Abell 2199: AGN outbursts and merger
DOI: 10.25574/10805
title: Chandra X-ray Observatory ObsId 10805

description: Abell 2199: AGN outbursts and merger
DOI: 10.15468/dl.he3p6g
title: Occurrence Download

description: A dataset containing 31397 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Musa"
 ]
}

 The dataset includes 31397 records from 635 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064088-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hxxyc9
title: Occurrence Download

description: A dataset containing 6792468 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Ireland",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 6792468 records from 1447 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064081-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.24435/materialscloud:1r-sc
title: Approximation of Collective Variables by anncolvar

description: Biomolecular simulations are computationally expensive. This limits their application in drug or protein design and related fields. Several methods have been developed to address this problem. These methods often use an artificial force or potential acting on selected degrees of freedom known as collective variables. This requires explicit calculation of a collective variable (and its derivatives) from molecular structure. For collective variables that cannot be calculated explicitly or such calculations is slow we developed anncolvar package (https://github.com/spiwokv/anncolvar). This package approximates collective variables using artificial neural networks. It was tested on Isomap low dimensional representation of cyclooctane derivative or solvent-accessible surface area of Trp-cage miniprotein.
DOI: 10.24435/materialscloud:2017.0003/v2
title: The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials (Data Download)

description: Project Abstract: For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation of similarly sized molecules (e.g., Xe/Kr mixtures). To obtain systematic insight into how the flexibility impacts this type of separation we develop a simple analytical model that predicts a material's Henry regime adsorption and selectivity as a function of flexibility. We elucidate the complex dependence of selectivity on a framework's intrinsic flexibility whereby performance is either improved or reduced with increasing flexibility, depending on the material's pore size characteristics. However, the selectivity of a material with the pore size and chemistry that already maximizes selectivity in the rigid approximation is continuously diminished with increasing flexibility, demonstrating that the globally optimal separation exists within an entirely rigid pore. Molecular simulations show that our simple model predicts performance trends that are observed when screening the adsorption behavior of flexible MOFs. These flexible simulations provide better agreement with experimental adsorption data in a high performance material that is not captured when modeling this framework as rigid, an approximation typically made in high-throughput screening studies. We conclude that, for shape selective adsorption applications, the globally optimal material will have the optimal pore size/chemistry and minimal intrinsic flexibility even though other non-optimal materials' selectivity can actually be improved by flexibility. Equally important, we find that flexible simulations can be critical for correctly modeling adsorption in these types of systems.

About this entry: You can find the Xe/Kr Henry coefficients and the infinite dilution selectivity of more than 2000 CoRE MOF structures obtained via computational screening when materials are simulated as both flexible and rigid.  For details about the methods used to obtain these results, please see the corresponding paper (DOI: 10.1021/jacs.7b01688).  The data provided here was used to create the scatter plots presented in the original paper and can be used to find the adsorption properties for any material in the CoRE MOF screening.

Version 2 includes a minor formatting correction to make the CIF files compliant with the CIF standard.
DOI: 10.24435/materialscloud:2e-8j
title: The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials (Data Download)

description: Project Abstract: For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation of similarly sized molecules (e.g., Xe/Kr mixtures). To obtain systematic insight into how the flexibility impacts this type of separation we develop a simple analytical model that predicts a material's Henry regime adsorption and selectivity as a function of flexibility. We elucidate the complex dependence of selectivity on a framework's intrinsic flexibility whereby performance is either improved or reduced with increasing flexibility, depending on the material's pore size characteristics. However, the selectivity of a material with the pore size and chemistry that already maximizes selectivity in the rigid approximation is continuously diminished with increasing flexibility, demonstrating that the globally optimal separation exists within an entirely rigid pore. Molecular simulations show that our simple model predicts performance trends that are observed when screening the adsorption behavior of flexible MOFs. These flexible simulations provide better agreement with experimental adsorption data in a high performance material that is not captured when modeling this framework as rigid, an approximation typically made in high-throughput screening studies. We conclude that, for shape selective adsorption applications, the globally optimal material will have the optimal pore size/chemistry and minimal intrinsic flexibility even though other non-optimal materials' selectivity can actually be improved by flexibility. Equally important, we find that flexible simulations can be critical for correctly modeling adsorption in these types of systems.

About this entry: You can find the Xe/Kr Henry coefficients and the infinite dilution selectivity of more than 2000 CoRE MOF structures obtained via computational screening when materials are simulated as both flexible and rigid.  For details about the methods used to obtain these results, please see the corresponding paper (DOI: 10.1021/jacs.7b01688).  The data provided here was used to create the scatter plots presented in the original paper and can be used to find the adsorption properties for any material in the CoRE MOF screening.

Version 2 includes a minor formatting correction to make the CIF files compliant with the CIF standard.