cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccxqzm6
title: CCDC 856239: Experimental Crystal Structure Determination

description: Related Article: Sheng-Chun Chen, Rui-Rui Qin, Zhi-Hui Zhang, Jing Qin, Hai-Bo Gao, Fu-An Sun, Ming-Yang He, Qun Chen|2012|Inorg.Chim.Acta|390|61|doi:10.1016/j.ica.2012.04.009
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/ccy5429
title: CCDC 868870: Experimental Crystal Structure Determination

description: Related Article: J.S.Merola, T.Le Husebo, H.E.Selnau|2012|Inorg.Chim.Acta|390|33|doi:10.1016/j.ica.2012.04.014
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/ccxqzn7
title: CCDC 856240: Experimental Crystal Structure Determination

description: Related Article: Sheng-Chun Chen, Rui-Rui Qin, Zhi-Hui Zhang, Jing Qin, Hai-Bo Gao, Fu-An Sun, Ming-Yang He, Qun Chen|2012|Inorg.Chim.Acta|390|61|doi:10.1016/j.ica.2012.04.009
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/ccxc8m4
title: CCDC 844986: Experimental Crystal Structure Determination

description: Related Article: C.M.M'thiruaine, H.B.Friedrich, E.O.Changamu, M.D.Bala|2012|Inorg.Chim.Acta|390|83|doi:10.1016/j.ica.2012.04.003
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/ccxqzp8
title: CCDC 856241: Experimental Crystal Structure Determination

description: Related Article: Sheng-Chun Chen, Rui-Rui Qin, Zhi-Hui Zhang, Jing Qin, Hai-Bo Gao, Fu-An Sun, Ming-Yang He, Qun Chen|2012|Inorg.Chim.Acta|390|61|doi:10.1016/j.ica.2012.04.009
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/ccxc8n5
title: CCDC 844987: Experimental Crystal Structure Determination

description: Related Article: C.M.M'thiruaine, H.B.Friedrich, E.O.Changamu, M.D.Bala|2012|Inorg.Chim.Acta|390|83|doi:10.1016/j.ica.2012.04.003
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/ccxc8p6
title: CCDC 844988: Experimental Crystal Structure Determination

description: Related Article: C.M.M'thiruaine, H.B.Friedrich, E.O.Changamu, M.D.Bala|2012|Inorg.Chim.Acta|390|83|doi:10.1016/j.ica.2012.04.003
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/cc98y2k
title: CCDC 276708: Experimental Crystal Structure Determination

description: Related Article: M.Mariappan, M.Suenaga, A.Mukhopadhyay, B.G.Maiya|2012|Inorg.Chim.Acta|390|95|doi:10.1016/j.ica.2012.04.016
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/cc98y3l
title: CCDC 276709: Experimental Crystal Structure Determination

description: Related Article: M.Mariappan, M.Suenaga, A.Mukhopadhyay, B.G.Maiya|2012|Inorg.Chim.Acta|390|95|doi:10.1016/j.ica.2012.04.016
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/ccxhfph
title: CCDC 848987: Experimental Crystal Structure Determination

description: Related Article: L.Canovese, F.Visentin, C.Levi, C.Santo, V.Bertolasi|2012|Inorg.Chim.Acta|390|105|doi:10.1016/j.ica.2012.04.018
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/ccwwqn3
title: CCDC 831006: Experimental Crystal Structure Determination

description: Related Article: Xing Meng, Hai-Ning Wang, Xin-Long Wang, Guang-Sheng Yang, Shuang Wang, Kui-Zhan Shao, Zhong-Min Su|2012|Inorg.Chim.Acta|390|135|doi:10.1016/j.ica.2012.04.011
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/ccxhfqj
title: CCDC 848988: Experimental Crystal Structure Determination

description: Related Article: L.Canovese, F.Visentin, C.Levi, C.Santo, V.Bertolasi|2012|Inorg.Chim.Acta|390|105|doi:10.1016/j.ica.2012.04.018
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: 10.13140/rg.2.2.35750.54089
title: kings own regiment in 1857
DOI: 10.5517/ccwwqp4
title: CCDC 831007: Experimental Crystal Structure Determination

description: Related Article: Xing Meng, Hai-Ning Wang, Xin-Long Wang, Guang-Sheng Yang, Shuang Wang, Kui-Zhan Shao, Zhong-Min Su|2012|Inorg.Chim.Acta|390|135|doi:10.1016/j.ica.2012.04.011
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/ccwwqq5
title: CCDC 831008: Experimental Crystal Structure Determination

description: Related Article: Xing Meng, Hai-Ning Wang, Xin-Long Wang, Guang-Sheng Yang, Shuang Wang, Kui-Zhan Shao, Zhong-Min Su|2012|Inorg.Chim.Acta|390|135|doi:10.1016/j.ica.2012.04.011
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/ccwwqr6
title: CCDC 831009: Experimental Crystal Structure Determination

description: Related Article: Xing Meng, Hai-Ning Wang, Xin-Long Wang, Guang-Sheng Yang, Shuang Wang, Kui-Zhan Shao, Zhong-Min Su|2012|Inorg.Chim.Acta|390|135|doi:10.1016/j.ica.2012.04.011
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: 10.13140/rg.2.2.16954.81606
title: Public Humanities Keynote on Tsitsi Dangarembga's Literary Works
DOI: 10.5517/ccwxfck
title: CCDC 831679: Experimental Crystal Structure Determination

description: Related Article: H.S.Jena, V.Manivannan|2012|Inorg.Chim.Acta|390|154|doi:10.1016/j.ica.2012.04.017
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/ccwxfdl
title: CCDC 831680: Experimental Crystal Structure Determination

description: Related Article: H.S.Jena, V.Manivannan|2012|Inorg.Chim.Acta|390|154|doi:10.1016/j.ica.2012.04.017
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/ccwxffm
title: CCDC 831681: Experimental Crystal Structure Determination

description: Related Article: H.S.Jena, V.Manivannan|2012|Inorg.Chim.Acta|390|154|doi:10.1016/j.ica.2012.04.017
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: 10.13140/rg.2.2.13075.08480
title: RG ACHIVEMENT 20241105
DOI: 10.5517/ccwxfgn
title: CCDC 831682: Experimental Crystal Structure Determination

description: Related Article: H.S.Jena, V.Manivannan|2012|Inorg.Chim.Acta|390|154|doi:10.1016/j.ica.2012.04.017
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/ccwxfhp
title: CCDC 831683: Experimental Crystal Structure Determination

description: Related Article: H.S.Jena, V.Manivannan|2012|Inorg.Chim.Acta|390|154|doi:10.1016/j.ica.2012.04.017
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/ccwr985
title: CCDC 826747: Experimental Crystal Structure Determination

description: Related Article: P.K.Bhaumik, S.Jana, S.Chattopadhyay|2012|Inorg.Chim.Acta|390|167|doi:10.1016/j.ica.2012.04.004
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/ccx80w1
title: CCDC 841863: Experimental Crystal Structure Determination

description: Related Article: P.K.Bhaumik, S.Jana, S.Chattopadhyay|2012|Inorg.Chim.Acta|390|167|doi:10.1016/j.ica.2012.04.004
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: 10.13140/rg.2.2.15119.80803
title: Ponente Metodología de la Investigación e Innovación UNJBG
DOI: 10.15468/dl.jrr7cn
title: Occurrence Download

description: A dataset containing 173 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is North America",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Calephelis yautepequensis",
 "Year 1965-2015"
 ]
}

 The dataset includes 173 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0048520-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccx80x2
title: CCDC 841864: Experimental Crystal Structure Determination

description: Related Article: P.K.Bhaumik, S.Jana, S.Chattopadhyay|2012|Inorg.Chim.Acta|390|167|doi:10.1016/j.ica.2012.04.004
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/ccshgvk
title: CCDC 729859: Experimental Crystal Structure Determination

description: Related Article: Rui-Hong Zhang, Qing-lun Wang, Guang-ming Yang|2012|Inorg.Chim.Acta|390|178|doi:10.1016/j.ica.2012.04.022
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/ccshgwl
title: CCDC 729860: Experimental Crystal Structure Determination

description: Related Article: Rui-Hong Zhang, Qing-lun Wang, Guang-ming Yang|2012|Inorg.Chim.Acta|390|178|doi:10.1016/j.ica.2012.04.022
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/ccshgxm
title: CCDC 729861: Experimental Crystal Structure Determination

description: Related Article: Rui-Hong Zhang, Qing-lun Wang, Guang-ming Yang|2012|Inorg.Chim.Acta|390|178|doi:10.1016/j.ica.2012.04.022
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/ccshgyn
title: CCDC 729862: Experimental Crystal Structure Determination

description: Related Article: Rui-Hong Zhang, Qing-lun Wang, Guang-ming Yang|2012|Inorg.Chim.Acta|390|178|doi:10.1016/j.ica.2012.04.022
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/ccxbtpq
title: CCDC 844554: Experimental Crystal Structure Determination

description: Related Article: S.Celedon, M.Fuentealba, T.Roisnel, J.-R.Hamon, D.Carrillo, C.Manzur|2012|Inorg.Chim.Acta|390|184|doi:10.1016/j.ica.2012.04.028
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/ccxbtqr
title: CCDC 844555: Experimental Crystal Structure Determination

description: Related Article: S.Celedon, M.Fuentealba, T.Roisnel, J.-R.Hamon, D.Carrillo, C.Manzur|2012|Inorg.Chim.Acta|390|184|doi:10.1016/j.ica.2012.04.028
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: 10.13140/rg.2.2.14110.55360
title: ข้อมูลเศรษฐกิจและสังคมบ้านกงลาด หมู่ที่ 6 ตำบลห้วยด้วน อำเภอดอนตูม จังหวัดนครปฐม (Village Profile of Bankonglard, Moo 6, Huaiduan Sub-District, Dontoom District, Nakhon Pathom Province, Thailand)
DOI: 10.5517/ccxbtrs
title: CCDC 844556: Experimental Crystal Structure Determination

description: Related Article: S.Celedon, M.Fuentealba, T.Roisnel, J.-R.Hamon, D.Carrillo, C.Manzur|2012|Inorg.Chim.Acta|390|184|doi:10.1016/j.ica.2012.04.028
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/ccxc71j
title: CCDC 844937: Experimental Crystal Structure Determination

description: Related Article: S.Celedon, M.Fuentealba, T.Roisnel, J.-R.Hamon, D.Carrillo, C.Manzur|2012|Inorg.Chim.Acta|390|184|doi:10.1016/j.ica.2012.04.028
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: 10.5281/zenodo.15022924
title: Dataset for "Exploring foundational machine learned potentials for treating the high temperature dynamics of metal-organic frameworks"

description: Supporting dataset for "Exploring foundational machine learned potentials for treating the high temperature dynamics of metal-organic frameworks", Connor W. Edwards and Jack D. Evans, 2025

Contains (in a zipped directory):    - code: script used for generating DFT simulations    - code: python scripts used for sampling DFT data randomly and using the flat histogram sampling methods    - code: python script to convert from an xyz file to sqlite database for finetuning foundational models    - code: scripts used to finetune foundational models    - code: python scripts used to calculate MAE values for models    - models: all finetuned models for ORB-d3-v2, MACE-MP-0 and SevenNet-0 using random, coordination number and bond length sampling    - data: xyz files for 15 ps DFT trajectories of ZIF-8 and CALF 20 at 300, 1000 and 2000 K    - data: xyz files for 15 ps DFT trajectories of MOF-5 and MOF-10 at 300 K    - dataL output files for DFT simulations including stress, forces and energy files
DOI: 10.5517/ccvvtq6
title: CCDC 800349: Experimental Crystal Structure Determination

description: Related Article: Xiao-Wen Li, Yan-Tuan Li, Zhi-Yong Wu, Cui-Wei Yan|2012|Inorg.Chim.Acta|390|190|doi:10.1016/j.ica.2012.04.032
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/ccvvts8
title: CCDC 800351: Experimental Crystal Structure Determination

description: Related Article: Xiao-Wen Li, Yan-Tuan Li, Zhi-Yong Wu, Cui-Wei Yan|2012|Inorg.Chim.Acta|390|190|doi:10.1016/j.ica.2012.04.032
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: 10.5281/zenodo.15022925
title: Dataset for "Exploring foundational machine learned potentials for treating the high temperature dynamics of metal-organic frameworks"

description: Supporting dataset for "Exploring foundational machine learned potentials for treating the high temperature dynamics of metal-organic frameworks", Connor W. Edwards and Jack D. Evans, 2025

Contains (in a zipped directory):    - code: script used for generating DFT simulations    - code: python scripts used for sampling DFT data randomly and using the flat histogram sampling methods    - code: python script to convert from an xyz file to sqlite database for finetuning foundational models    - code: scripts used to finetune foundational models    - code: python scripts used to calculate MAE values for models    - models: all finetuned models for ORB-d3-v2, MACE-MP-0 and SevenNet-0 using random, coordination number and bond length sampling    - data: xyz files for 15 ps DFT trajectories of ZIF-8 and CALF 20 at 300, 1000 and 2000 K    - data: xyz files for 15 ps DFT trajectories of MOF-5 and MOF-10 at 300 K    - dataL output files for DFT simulations including stress, forces and energy files