cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccxg2gw
title: CCDC 847678: Experimental Crystal Structure Determination

description: Related Article: Soraia Meghdadi, Mehdi Amirnasr, Kurt Mereiter, Somayeh Motaharipour, Monireh Nasehi, Maryam Bagheri, Soheila Abbasi|2015|J.Coord.Chem.|68|4055|doi:10.1080/00958972.2015.1085977
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/cc12vh7n
title: CCDC 1008561: Experimental Crystal Structure Determination

description: Related Article: Z.Zhang, F.R.Li, C.Sun, M.Huang, H.Zhang|2014|Russ.J.Coord.Chem.|40|432|doi:10.1134/S1070328414060104
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/cc122vss
title: CCDC 985855: Experimental Crystal Structure Determination

description: Related Article: Pilar Cabildo, Rosa M. Claramunt, Fco. Javier Zuniga, Ibon Alkorta, Jose Elguero|2015|Z.Krist.Cryst.Mater.|230|427|doi:10.1515/zkri-2015-0004
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/cc12vh5l
title: CCDC 1008559: Experimental Crystal Structure Determination

description: Related Article: S. Gowrisankar, H. Neumann, A. Spannenberg, M. Beller|2014|Acta Crystallogr.,Sect.E:Struct.Rep.Online|70|m272|doi:10.1107/S1600536814014081
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/cc12vh8p
title: CCDC 1008562: Experimental Crystal Structure Determination

description: Related Article: Andrei I. Stepanov, Alexander A. Astrat'ev, Aleksei B. Sheremetev, Nataliya K. Lagutina, Nadezhda V. Palysaeva, Aleksei Yu. Tyurin, Nataliya S. Aleksandrova, Nataliya P. Sadchikova, Kyrill Yu. Suponitsky, Olga P. Atamanenko, Leonid D. Konyushkin, Roman V. Semenov, Sergei I. Firgang, Alex S. Kiselyov, Marina N. Semenova, Victor V. Semenov|2015|Eur.J.Med.Chem.|94|237|doi:10.1016/j.ejmech.2015.02.051
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/cc12vh9q
title: CCDC 1008563: Experimental Crystal Structure Determination

description: Related Article: Andrei I. Stepanov, Alexander A. Astrat'ev, Aleksei B. Sheremetev, Nataliya K. Lagutina, Nadezhda V. Palysaeva, Aleksei Yu. Tyurin, Nataliya S. Aleksandrova, Nataliya P. Sadchikova, Kyrill Yu. Suponitsky, Olga P. Atamanenko, Leonid D. Konyushkin, Roman V. Semenov, Sergei I. Firgang, Alex S. Kiselyov, Marina N. Semenova, Victor V. Semenov|2015|Eur.J.Med.Chem.|94|237|doi:10.1016/j.ejmech.2015.02.051
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/cc12vhp3
title: CCDC 1008575: Experimental Crystal Structure Determination

description: Related Article: Guillaume Schweicher, Vincent Lemaur, Claude Niebel, Christian Ruzie, Ying Diao, Osamu Goto, Wen-Ya Lee, Yeongin Kim,  Jean-Baptiste Arlin, Jolanta Karpinska, Alan R. Kennedy, Sean R. Parkin,  Yoann Olivier, Stefan C. B. Mannsfeld, Jerome Cornil, Yves H. Geerts, Zhenan Bao|2015|Adv.Mater.|27|3066|doi:10.1002/adma.201500322
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/cc12vhq4
title: CCDC 1008576: Experimental Crystal Structure Determination

description: Related Article: Guillaume Schweicher, Vincent Lemaur, Claude Niebel, Christian Ruzie, Ying Diao, Osamu Goto, Wen-Ya Lee, Yeongin Kim,  Jean-Baptiste Arlin, Jolanta Karpinska, Alan R. Kennedy, Sean R. Parkin,  Yoann Olivier, Stefan C. B. Mannsfeld, Jerome Cornil, Yves H. Geerts, Zhenan Bao|2015|Adv.Mater.|27|3066|doi:10.1002/adma.201500322
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/cc12vhs6
title: CCDC 1008578: Experimental Crystal Structure Determination

description: Related Article: Qipeng Li, Zeli Yuan, Jinjie Qian, Shaowu Du|2015|RSC Advances|5|49110|doi:10.1039/C5RA07602A
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/cc12vht7
title: CCDC 1008579: Experimental Crystal Structure Determination

description: Related Article: Qipeng Li, Zeli Yuan, Jinjie Qian, Shaowu Du|2015|RSC Advances|5|49110|doi:10.1039/C5RA07602A
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/cc12vhv8
title: CCDC 1008580: Experimental Crystal Structure Determination

description: Related Article: S.A.Sotnik, S.V.Kolotilov, M.A.Kiskin, Zh.V.Dobrokhotova, K.S.Gavrilenko, V.M.Novotortsev, I.L.Eremenko, V.K.Imshennik, Yu.V.Maksimov, V.V.Pavlishchuk|2014|Izv.Akad.Nauk SSSR,Ser.Khim.|63|862|doi:10.1007/s11172-014-0522-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/cc12vhjy
title: CCDC 1008570: Experimental Crystal Structure Determination

description: Related Article: S. J. Coles, A. L. Ellis, K. Leung, J. Sarson, T. L. Threlfall, G. J. Tizzard|2014|CrystEngComm|16|10816|doi:10.1039/C4CE01832J
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/cc12vj0g
title: CCDC 1008585: Experimental Crystal Structure Determination

description: Related Article: Hai Shang, Junhua Liu, Ruiyang Bao, Yu Cao, Kun Zhao, Chengqian Xiao, Bing Zhou, Lihong Hu, Yefeng Tang|2014|Angew.Chem.,Int.Ed.|53|14494|doi:10.1002/anie.201406461
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/cc12vj1h
title: CCDC 1008586: Experimental Crystal Structure Determination

description: Related Article: Hai Shang, Junhua Liu, Ruiyang Bao, Yu Cao, Kun Zhao, Chengqian Xiao, Bing Zhou, Lihong Hu, Yefeng Tang|2014|Angew.Chem.,Int.Ed.|53|14494|doi:10.1002/anie.201406461
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/cc12vj2j
title: CCDC 1008587: Experimental Crystal Structure Determination

description: Related Article: Hai Shang, Junhua Liu, Ruiyang Bao, Yu Cao, Kun Zhao, Chengqian Xiao, Bing Zhou, Lihong Hu, Yefeng Tang|2014|Angew.Chem.,Int.Ed.|53|14494|doi:10.1002/anie.201406461
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/cc12vj3k
title: CCDC 1008588: Experimental Crystal Structure Determination

description: Related Article: Hai Shang, Junhua Liu, Ruiyang Bao, Yu Cao, Kun Zhao, Chengqian Xiao, Bing Zhou, Lihong Hu, Yefeng Tang|2014|Angew.Chem.,Int.Ed.|53|14494|doi:10.1002/anie.201406461
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/cc12vj4l
title: CCDC 1008589: Experimental Crystal Structure Determination

description: Related Article: Hai Shang, Junhua Liu, Ruiyang Bao, Yu Cao, Kun Zhao, Chengqian Xiao, Bing Zhou, Lihong Hu, Yefeng Tang|2014|Angew.Chem.,Int.Ed.|53|14494|doi:10.1002/anie.201406461
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/cc12vj5m
title: CCDC 1008590: Experimental Crystal Structure Determination

description: Related Article: Hai Shang, Junhua Liu, Ruiyang Bao, Yu Cao, Kun Zhao, Chengqian Xiao, Bing Zhou, Lihong Hu, Yefeng Tang|2014|Angew.Chem.,Int.Ed.|53|14494|doi:10.1002/anie.201406461
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/cc12vj6n
title: CCDC 1008591: Experimental Crystal Structure Determination

description: Related Article: Kirill Nikitin, Jimmy Muldoon, Helge Müller-Bunz, Michael J. McGlinchey|2015|Chem.-Eur.J.|21|4664|doi:10.1002/chem.201405968
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/cc12vj7p
title: CCDC 1008592: Experimental Crystal Structure Determination

description: Related Article: Mariappan Periasamy, Polimera Obula Reddy, Athukuri Edukondalu, Manasi Dalai, Laxman M. Alakonda, Bantu Udaykumar|2014|Eur.J.Org.Chem.|2014|6067|doi:10.1002/ejoc.201402766
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.cc12vj8q
title: CCDC 1008593: Experimental Crystal Structure Determination

description: Related Article: Christine Schur,   Harald Kelm,  Thomas Gottwald,   Arne Ludwig,  Rainer Kneuer,    Jens Hartung|2014|Org.Biomol.Chem.|12|8288|doi:10.1039/C4OB01266F
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/cc11vg7l
title: CCDC 978739: Experimental Crystal Structure Determination

description: Related Article: Yu Zhu, Yan-Mei Wang, Sheng-Yun Zhao, Pan Liu, Chao Wei, Yun-Long Wu, Chang-Kun Xia, and Ji-Min Xie|2014|Inorg.Chem.|53|7692|doi:10.1021/ic5009895
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/cc12vhn2
title: CCDC 1008574: Experimental Crystal Structure Determination

description: Related Article: Xuelin Liu, Weiqiang Zhang, Guofang Zhang, Ziwei Gao|2015|New J.Chem.|39|155|doi:10.1039/C4NJ01216J
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.17417879
title: BIM-Based Dataset for Machine Learning Energy Prediction

description: This dataset contains Building Information Modeling (BIM)-based simulation data generated by integrating Autodesk Revit analytical models with Autodesk Insight energy simulations for office buildings located in Orlando, Florida (ASHRAE Climate Zone 2A). The data were used to train and validate Machine-Learning (ML) surrogate models for predicting building energy performance, specifically Energy Use Intensity (EUI) and Operational Energy (OE).

The dataset includes parametric variations of geometric, envelope, system, and operational parameters derived from a reduced-factorial Design of Experiments (DOE). It is provided in both Excel (.xlsx) and Attribute-Relation File Format (.arff) structures for compatibility with Weka and other ML platforms.

This dataset supports the publication: “BIM-Based Machine Learning Framework for Early-Stage Building Energy Performance Prediction” (submitted to Applied Sciences, 2025).
DOI: 10.5281/zenodo.17417880
title: BIM-Based Dataset for Machine Learning Energy Prediction

description: This dataset contains Building Information Modeling (BIM)-based simulation data generated by integrating Autodesk Revit analytical models with Autodesk Insight energy simulations for office buildings located in Orlando, Florida (ASHRAE Climate Zone 2A). The data were used to train and validate Machine-Learning (ML) surrogate models for predicting building energy performance, specifically Energy Use Intensity (EUI) and Operational Energy (OE).

The dataset includes parametric variations of geometric, envelope, system, and operational parameters derived from a reduced-factorial Design of Experiments (DOE). It is provided in both Excel (.xlsx) and Attribute-Relation File Format (.arff) structures for compatibility with Weka and other ML platforms.

This dataset supports the publication: “BIM-Based Machine Learning Framework for Early-Stage Building Energy Performance Prediction” (submitted to Applied Sciences, 2025).
DOI: 10.5517/cc12lv0j
title: CCDC 1001207: Experimental Crystal Structure Determination

description: Related Article: Dan Yang, Hu Zhou, Ai-Hua Yuan, Yi-Zhi Li|2014|CrystEngComm|16|8344|doi:10.1039/C4CE00965G
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/cc12lv2l
title: CCDC 1001209: Experimental Crystal Structure Determination

description: Related Article: Dan Yang, Hu Zhou, Ai-Hua Yuan, Yi-Zhi Li|2014|CrystEngComm|16|8344|doi:10.1039/C4CE00965G
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/cc12vjk0
title: CCDC 1008602: Experimental Crystal Structure Determination

description: Related Article: Ji-Rong Huang, Qiang Song, Yu-Qin Zhu, Liu Qin, Zhi-Yong Qian, Lin Dong|2014|Chem.-Eur.J.|20|16882|doi:10.1002/chem.201404576
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/cc12vjm2
title: CCDC 1008604: Experimental Crystal Structure Determination

description: Related Article: Chitoshi Kitamura, Sining Li, Munenori Takehara, Yoshinori Inoue, Katsuhiko Ono, Takeshi Kawase, Kazuhiro J. Fujimoto|2015|Bull.Chem.Soc.Jpn.|88|713|doi:10.1246/bcsj.20140406
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/cc12vjn3
title: CCDC 1008605: Experimental Crystal Structure Determination

description: Related Article: Chitoshi Kitamura, Sining Li, Munenori Takehara, Yoshinori Inoue, Katsuhiko Ono, Takeshi Kawase, Kazuhiro J. Fujimoto|2015|Bull.Chem.Soc.Jpn.|88|713|doi:10.1246/bcsj.20140406
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/cc12vhw9
title: CCDC 1008581: Experimental Crystal Structure Determination

description: Related Article: Rajiv Bhalla, William Levason, Sajinder K. Luthra, Graeme McRobbie, Gillian Reid, George Sanderson, Wenjian Zhang|2014|Chem.Commun.|50|12673|doi:10.1039/C4CC05603E
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/cc12vj9r
title: CCDC 1008594: Experimental Crystal Structure Determination

description: Related Article: Małgorzata Walewska, Judith Baumgartner, Christoph Marschner|2015|Chem.Commun.|51|276|doi:10.1039/C4CC07675C
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/cc12vhxb
title: CCDC 1008582: Experimental Crystal Structure Determination

description: Related Article: Rajiv Bhalla, William Levason, Sajinder K. Luthra, Graeme McRobbie, Gillian Reid, George Sanderson, Wenjian Zhang|2014|Chem.Commun.|50|12673|doi:10.1039/C4CC05603E
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/cc12vhyc
title: CCDC 1008583: Experimental Crystal Structure Determination

description: Related Article: Rajiv Bhalla, William Levason, Sajinder K. Luthra, Graeme McRobbie, Gillian Reid, George Sanderson, Wenjian Zhang|2014|Chem.Commun.|50|12673|doi:10.1039/C4CC05603E
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/cc12vjwb
title: CCDC 1008612: Experimental Crystal Structure Determination

description: Related Article: Xin Fang, Xiong Yuan, Yan-Bo Song, Jun-Dong Wang, Mei-Jin Lin|2014|CrystEngComm|16|9090|doi:10.1039/C4CE01233J
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.