cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccrb7lw
title: CCDC 695038: Experimental Crystal Structure Determination

description: Related Article: K.Fujisawa, M.Yoshida, Y.Miyashita, K.Okamoto|2009|Polyhedron|28|1447|doi:10.1016/j.poly.2009.03.006
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/ccq9r1s
title: CCDC 664765: Experimental Crystal Structure Determination

description: Related Article: D.A.Safin, A.Klein, M.G.Babashkina, H.Noth, D.B.Krivolapov, I.A.Litvinov, H.Kozlowski|2009|Polyhedron|28|1504|doi:10.1016/j.poly.2009.03.007
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: 10.58033/p2tt-xc95
title: Safety and pharmacokinetics of dolutegravir in pregnant mothers with HIV infection and their neonates: A randomised trial (DolPHIN-1 study) (dataset)
DOI: 10.5281/zenodo.12756058
title: Sampling in CMA-ES: Low Numbers of Low Discrepancy Points

description: Data and scripts for reproducing figures from Sampling in CMA-ES: Low Numbers of Low Discrepancy Points.

Version 1.0.8 of the python package modcma is required (pip install modcma == 1.0.8)

The plots in the paper can be generated using the notebook discrepancy.ipynb. Please check that the data is in the required location. 

The data can be generated using the python scripts: run.py, lambda_is_cache.py and run_opt_p_sets.py, after which the script calc_eaf.py can be used to create the eaf.db database used for generating the figures. Note that this database is included in this repository.
DOI: 10.5281/zenodo.12756059
title: Sampling in CMA-ES: Low Numbers of Low Discrepancy Points

description: Data and scripts for reproducing figures from Sampling in CMA-ES: Low Numbers of Low Discrepancy Points.

Version 1.0.8 of the python package modcma is required (pip install modcma == 1.0.8)

The plots in the paper can be generated using the notebook discrepancy.ipynb. Please check that the data is in the required location. 

The data can be generated using the python scripts: run.py, lambda_is_cache.py and run_opt_p_sets.py, after which the script calc_eaf.py can be used to create the eaf.db database used for generating the figures. Note that this database is included in this repository.
DOI: 10.5517/ccdc.csd.cc2d2d63
title: CCDC 2206834: Experimental Crystal Structure Determination

description: Related Article: Andrew R. Rander, Shayna R. Kohl, Valeriy Cherepakhin, Long Zhang, Van K. Do, Hanna Breunig, Travis J. Williams|2025|Sustainable Energy Fuels|9|942|doi:10.1039/D4SE01524J
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.cc2fb756
title: CCDC 2244157: Experimental Crystal Structure Determination

description: Related Article: Pei Xie, Fang Zhang, Zhihua Cai, Yating Zheng, Leifang Wu, Lin He|2025|Org.Chem.Front.|12|1244|doi:10.1039/D4QO01852D
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.cc2frz6d
title: CCDC 2257364: Experimental Crystal Structure Determination

description: Related Article: Jiuling Li, Xinyu Jia, Qiangguo Yang, Jiakang Guo, Qianhui Ren, Taichen Liu, Kai Wei, Zhenghui Kang|2025|Org.Chem.Front.|12|1238|doi:10.1039/D4QO02118E
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: 10.25505/fiz.icsd.cc2hf032
title: CSD 2306403: Experimental Crystal Structure Determination

description: Related Article: Lige Gong, Meijia Wang, Jihua Wang, Limin Dong, Yunhao Gu, Binghe Yang, Hui Li|2025|CrystEngComm|27|974|doi:10.1039/D4CE00945B
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2gk83f
title: CCDC 2280704: Experimental Crystal Structure Determination

description: Related Article: Xiaochun He, Fei Zhou, Qingqing Wang, Xiaohong Wang, Zhiqian Chang, Xuemei Zhang, Zhong Lian|2025|Org.Chem.Front.|12|1274|doi:10.1039/D4QO01887G
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.cc2hk7t4
title: CCDC 2310486: Experimental Crystal Structure Determination

description: Related Article: Xu Yuan, Tong Zhou, Qiaoqiao Wang, Yu Chen, Xiaohong Cheng, Yi Jin|2025|Org.Chem.Front.|12|1227|doi:10.1039/D4QO01961J
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.cc2hk7v5
title: CCDC 2310487: Experimental Crystal Structure Determination

description: Related Article: Xu Yuan, Tong Zhou, Qiaoqiao Wang, Yu Chen, Xiaohong Cheng, Yi Jin|2025|Org.Chem.Front.|12|1227|doi:10.1039/D4QO01961J
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.cc2jkcj0
title: CCDC 2340392: Experimental Crystal Structure Determination

description: Related Article: Liwei Zhou, Pengyang Jing, Wenbo Deng, Shuyi Guo, Yun Liang, Yuan Yang|2025|Org.Chem.Front.|12|1122|doi:10.1039/D4QO02024C
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.cc2jyvn0
title: CCDC 2352393: Experimental Crystal Structure Determination

description: Related Article: Xiaolong Chen, Zhiye Zheng, Shunfeng Peng, Ying Guo, Ying Gao, Chenxing Guo, Jonathan L. Sessler, Hongyu Wang|2025|Org.Chem.Front.|12|1284|doi:10.1039/D4QO02177K
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.cc2jyvp1
title: CCDC 2352394: Experimental Crystal Structure Determination

description: Related Article: Xiaolong Chen, Zhiye Zheng, Shunfeng Peng, Ying Guo, Ying Gao, Chenxing Guo, Jonathan L. Sessler, Hongyu Wang|2025|Org.Chem.Front.|12|1284|doi:10.1039/D4QO02177K
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.cc2jyvq2
title: CCDC 2352395: Experimental Crystal Structure Determination

description: Related Article: Xiaolong Chen, Zhiye Zheng, Shunfeng Peng, Ying Guo, Ying Gao, Chenxing Guo, Jonathan L. Sessler, Hongyu Wang|2025|Org.Chem.Front.|12|1284|doi:10.1039/D4QO02177K
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.cc2jyvr3
title: CCDC 2352396: Experimental Crystal Structure Determination

description: Related Article: Xiaolong Chen, Zhiye Zheng, Shunfeng Peng, Ying Guo, Ying Gao, Chenxing Guo, Jonathan L. Sessler, Hongyu Wang|2025|Org.Chem.Front.|12|1284|doi:10.1039/D4QO02177K
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.cc2k0nfp
title: CCDC 2354122: Experimental Crystal Structure Determination

description: Related Article: Andrew R. Rander, Shayna R. Kohl, Valeriy Cherepakhin, Long Zhang, Van K. Do, Hanna Breunig, Travis J. Williams|2025|Sustainable Energy Fuels|9|942|doi:10.1039/D4SE01524J
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.cc2k6lzc
title: CCDC 2359843: Experimental Crystal Structure Determination

description: Related Article: Liwei Zhou, Pengyang Jing, Wenbo Deng, Shuyi Guo, Yun Liang, Yuan Yang|2025|Org.Chem.Front.|12|1122|doi:10.1039/D4QO02024C
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.cc2kbjl1
title: CCDC 2363613: Experimental Crystal Structure Determination

description: Related Article: Caicai He, Linxuan Li, Shuang Li, Hongzhu Chen, Hongru Zhang, Yong Wu, Xiaolong Zhang, Paramasivam Sivaguru, Murali Karunanidhi, Xihe Bi|2025|Org.Chem.Front.|12|1298|doi:10.1039/D4QO01986E
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.cc2kl1px
title: CCDC 2370839: Experimental Crystal Structure Determination

description: Related Article: Maksim Luginin, Dmitry Snetkov, Anastasia Sizova, Aleksandra Paderina, Vladimir Sizov, Elena Grachova|2025|Dalton Trans.|54|2950|doi:10.1039/D4DT03250K
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.cc2kl1qy
title: CCDC 2370840: Experimental Crystal Structure Determination

description: Related Article: Maksim Luginin, Dmitry Snetkov, Anastasia Sizova, Aleksandra Paderina, Vladimir Sizov, Elena Grachova|2025|Dalton Trans.|54|2950|doi:10.1039/D4DT03250K
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.cc2kl1rz
title: CCDC 2370841: Experimental Crystal Structure Determination

description: Related Article: Maksim Luginin, Dmitry Snetkov, Anastasia Sizova, Aleksandra Paderina, Vladimir Sizov, Elena Grachova|2025|Dalton Trans.|54|2950|doi:10.1039/D4DT03250K
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.cc2kl1s0
title: CCDC 2370842: Experimental Crystal Structure Determination

description: Related Article: Maksim Luginin, Dmitry Snetkov, Anastasia Sizova, Aleksandra Paderina, Vladimir Sizov, Elena Grachova|2025|Dalton Trans.|54|2950|doi:10.1039/D4DT03250K
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.cc2kl1t1
title: CCDC 2370843: Experimental Crystal Structure Determination

description: Related Article: Maksim Luginin, Dmitry Snetkov, Anastasia Sizova, Aleksandra Paderina, Vladimir Sizov, Elena Grachova|2025|Dalton Trans.|54|2950|doi:10.1039/D4DT03250K
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.cc2kl1v2
title: CCDC 2370844: Experimental Crystal Structure Determination

description: Related Article: Maksim Luginin, Dmitry Snetkov, Anastasia Sizova, Aleksandra Paderina, Vladimir Sizov, Elena Grachova|2025|Dalton Trans.|54|2950|doi:10.1039/D4DT03250K
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.cc2kq33j
title: CCDC 2374727: Experimental Crystal Structure Determination

description: Related Article: Akio Mishima|2024|CSD Communication|||
description: Related Article: Akio Mishima, Runa Mori, Ken Kanazashi, Tomohiko Hamaguchi, Ryuta Ishikawa, Satoshi Kawata|2025|CrystEngComm|27|931|doi:10.1039/D4CE01214C
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.cc2kq47p
title: CCDC 2374762: Experimental Crystal Structure Determination

description: Related Article: Akio Mishima, Runa Mori, Ken Kanazashi, Tomohiko Hamaguchi, Ryuta Ishikawa, Satoshi Kawata|2025|CrystEngComm|27|931|doi:10.1039/D4CE01214C
description: Related Article: Akio Mishima|2024|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.cc2ks18p
title: CCDC 2376592: Experimental Crystal Structure Determination

description: Related Article: Shuai Yang, Xiang Zuo, Yanghui Zhang|2025|Org.Chem.Front.|12|1177|doi:10.1039/D4QO01857E
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.cc2kwmdh
title: CCDC 2380037: Experimental Crystal Structure Determination

description: Related Article: Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi|2025|Org.Chem.Front.|12|1099|doi:10.1039/D4QO01921K
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.cc2kwmfj
title: CCDC 2380038: Experimental Crystal Structure Determination

description: Related Article: Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi|2025|Org.Chem.Front.|12|1099|doi:10.1039/D4QO01921K
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.cc2kwmgk
title: CCDC 2380039: Experimental Crystal Structure Determination

description: Related Article: Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi|2025|Org.Chem.Front.|12|1099|doi:10.1039/D4QO01921K
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.cc2kwmhl
title: CCDC 2380040: Experimental Crystal Structure Determination

description: Related Article: Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi|2025|Org.Chem.Front.|12|1099|doi:10.1039/D4QO01921K
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.cc2kwmjm
title: CCDC 2380041: Experimental Crystal Structure Determination

description: Related Article: Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi|2025|Org.Chem.Front.|12|1099|doi:10.1039/D4QO01921K
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.cc2kwmkn
title: CCDC 2380042: Experimental Crystal Structure Determination

description: Related Article: Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi|2025|Org.Chem.Front.|12|1099|doi:10.1039/D4QO01921K
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.cc2kwmlp
title: CCDC 2380043: Experimental Crystal Structure Determination

description: Related Article: Christopher Hüßler, Martin C. Dietl, Matthias Scherr, Emma Butigan, Robin Heckershoff, Eric F. Lopes, Justin Kahle, Petra Krämer, Frank Rominger, Matthias Rudolph, A. Stephen K. Hashmi|2025|Org.Chem.Front.|12|1099|doi:10.1039/D4QO01921K
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.