cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.15229559
title: Data for "Breaking scaling relations with inverse catalysts: a machine learning exploration of trends in CO₂-to-formate energy barriers"

description: Dataset containing all data—model training configuration, training data, trained models, and resulting structures—created for the paper "Breaking scaling relationswith inverse catalysts: a machine learning exploration of trends in CO₂-to-formate energy barriers".

Code examples to interact with this dataset can be found on GitLab.

The structural data is provided in the ASE trajectory (.traj) file format. The info dictionary of each Atoms object in the "structures" folder contains information usable to identify the Atoms object and correlate it with others. More information on this can be found in the README.md file in the "structures" folder.
DOI: 10.5517/ccpmljd
title: CCDC 644444: Experimental Crystal Structure Determination

description: Related Article: J.M.Goodwin, Pin-Chieh Chiang, M.Brynda, K.Penkina, M.M.Olmstead, T.E.Patten|2007|Dalton Trans.||3086|doi:10.1039/b705684b
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/ccq1cx0
title: CCDC 656732: Experimental Crystal Structure Determination

description: Related Article: A.K.Sharma, F.Lloret, R.Mukherjee|2007|Inorg.Chem.|46|5128|doi:10.1021/ic0623157
description: Related Article: Anuj Kumar Sharma, Francesc Lloret, and Rabindranath Mukherjee|2013|Inorg.Chem.|52|4825|doi:10.1021/ic302259t
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: 10.3535/fkk-jll-xt4
title: Stelis segoviensis (Rchb. f.) Pridgeon & M. W. Chase

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/jj2-38r-j7s
title: Scorzonera austriaca var. latifolia Neilr.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/rs1-nbg-ctv
title: Helianthemum oelandicum var. hirtum Neilr.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5281/zenodo.15229558
title: Data for "Breaking scaling relations with inverse catalysts: a machine learning exploration of trends in CO₂-to-formate energy barriers"

description: Dataset containing all data—model training configuration, training data, trained models, and resulting structures—created for the paper "Breaking scaling relationswith inverse catalysts: a machine learning exploration of trends in CO₂-to-formate energy barriers".

Code examples to interact with this dataset can be found on GitLab.

The structural data is provided in the ASE trajectory (.traj) file format. The info dictionary of each Atoms object in the "structures" folder contains information usable to identify the Atoms object and correlate it with others. More information on this can be found in the README.md file in the "structures" folder.
DOI: 10.5517/ccq1cy1
title: CCDC 656733: Experimental Crystal Structure Determination

description: Related Article: A.K.Sharma, F.Lloret, R.Mukherjee|2007|Inorg.Chem.|46|5128|doi:10.1021/ic0623157
description: Related Article: Anuj Kumar Sharma, Francesc Lloret, and Rabindranath Mukherjee|2013|Inorg.Chem.|52|4825|doi:10.1021/ic302259t
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/ccq1cz2
title: CCDC 656734: Experimental Crystal Structure Determination

description: Related Article: A.K.Sharma, F.Lloret, R.Mukherjee|2007|Inorg.Chem.|46|5128|doi:10.1021/ic0623157
description: Related Article: Anuj Kumar Sharma, Francesc Lloret, and Rabindranath Mukherjee|2013|Inorg.Chem.|52|4825|doi:10.1021/ic302259t
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: 10.3535/7gk-cq6-8b1
title: Pleurothallis rowleei Ames

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/bw6-2z9-g1h
title: Stelis aemula Schltr.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/fak-njg-ahq
title: Stelis Sw.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/lmc-h46-80r
title: Stelis Sw.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1d04
title: CCDC 656735: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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/ccq1d15
title: CCDC 656736: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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: 10.3535/klq-9xf-9dm
title: Sedum telephium var. ochroleucum Neilr.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/t88-dqz-wta
title: Salix reticulata L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1d26
title: CCDC 656737: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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: 10.3535/35t-wpz-gpc
title: Pleurothallis R. Br.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/tgx-tkg-8jy
title: Trigonidium egertonianum Bateman ex Lindl.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/z42-whz-yhp
title: Orchidaceae Juss.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1d37
title: CCDC 656738: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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/ccq1d48
title: CCDC 656739: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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: 10.3535/226-9g2-h7p
title: Trichosalpinx blaisdellii (S. Watson) Luer

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/8cx-sax-41z
title: Stelis superbiens Lindl.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/j3x-swg-aq8
title: Trichosalpinx dura (Lindl.) Luer

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1d59
title: CCDC 656740: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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/ccq1d6b
title: CCDC 656741: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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: 10.3535/2r2-qql-prg
title: Stelis Sw.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/b5g-rj2-vpl
title: Lathyrus variabilis (Boiss. & Kotschy) Čelak.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/vlw-dn3-b5k
title: Aspalathus rugosa Thunb.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1d7c
title: CCDC 656742: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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/ccq1d8d
title: CCDC 656743: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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: 10.3535/jrd-hlc-dvm
title: Orchidaceae Juss.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/qlz-3th-4q8
title: Stelis Sw.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/r70-jqv-3ry
title: Stelis Sw.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/s46-afg-ybw
title: Sigmatostalix reichenbachiana Kraenzl.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1d9f
title: CCDC 656744: Experimental Crystal Structure Determination

description: Related Article: Rongmin Yu, K.Arumugam, A.Manepalli, Y.Tran, R.Schmehl, H.Jacobsen, J.P.Donahue|2007|Inorg.Chem.|46|5131|doi:10.1021/ic0624569
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: 10.3535/8qb-sy1-25n
title: Orchidaceae Juss.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/wac-v3t-xs3
title: Pleurothallis glandulosa Ames

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ynt-wam-m78
title: Veronica mazanderanae Wendelbo

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1dch
title: CCDC 656746: Experimental Crystal Structure Determination

description: Related Article: P.Chaudhuri, R.Wagner, T.Weyhermuller|2007|Inorg.Chem.|46|5134|doi:10.1021/ic070238p
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/ccq1ddj
title: CCDC 656747: Experimental Crystal Structure Determination

description: Related Article: S.Bontemps, G.Bouhadir, P.W.Dyer, K.Miqueu, D.Bourissou|2007|Inorg.Chem.|46|5149|doi:10.1021/ic7006556
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: 10.3535/4te-lyk-dqs
title: Rodriguezia Ruiz & Pav.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/v6b-rdv-m3w
title: Pleurothallis fractiflexa Ames & C. Schweinf.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/zry-t07-636
title: Orchidaceae Juss.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc98961
title: CCDC 276092: Experimental Crystal Structure Determination

description: Related Article: Zhongyue Li, Guangshan Zhu, Xiaodan Guo, Xiaojun Zhao, Zhao Jin, Shilun Qiu|2007|Inorg.Chem.|46|5174|doi:10.1021/ic061666i
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/ccq1dfk
title: CCDC 656748: Experimental Crystal Structure Determination

description: Related Article: S.Bontemps, G.Bouhadir, P.W.Dyer, K.Miqueu, D.Bourissou|2007|Inorg.Chem.|46|5149|doi:10.1021/ic7006556
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: 10.3535/ddx-00d-q0y
title: Stelis segoviensis (Rchb. f.) Pridgeon & M. W. Chase

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/r2v-twb-lbv
title: Stelis pardipes Rchb. f.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/zlx-91n-q8d
title: Pleurothallis ruscifolia (Jacq.) R. Br.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1gjq
title: CCDC 656813: Experimental Crystal Structure Determination

description: Related Article: Zhongyue Li, Guangshan Zhu, Xiaodan Guo, Xiaojun Zhao, Zhao Jin, Shilun Qiu|2007|Inorg.Chem.|46|5174|doi:10.1021/ic061666i
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/ccq1gkr
title: CCDC 656814: Experimental Crystal Structure Determination

description: Related Article: Zhongyue Li, Guangshan Zhu, Xiaodan Guo, Xiaojun Zhao, Zhao Jin, Shilun Qiu|2007|Inorg.Chem.|46|5174|doi:10.1021/ic061666i
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: 10.3535/rhc-wk6-rbh
title: Sedum telephium var. ochroleucum Neilr.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/wrf-4gm-9q0
title: Eucalyptus amygdalina Labill.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1gls
title: CCDC 656815: Experimental Crystal Structure Determination

description: Related Article: Zhongyue Li, Guangshan Zhu, Xiaodan Guo, Xiaojun Zhao, Zhao Jin, Shilun Qiu|2007|Inorg.Chem.|46|5174|doi:10.1021/ic061666i
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/ccq1gmt
title: CCDC 656816: Experimental Crystal Structure Determination

description: Related Article: Zhongyue Li, Guangshan Zhu, Xiaodan Guo, Xiaojun Zhao, Zhao Jin, Shilun Qiu|2007|Inorg.Chem.|46|5174|doi:10.1021/ic061666i
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: 10.3535/80a-w6n-2jw
title: Trisetella triaristella (Rchb. f.) Luer

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/bkp-6nr-j2a
title: Stelis Sw.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/zss-gk9-rss
title: Stelis Sw.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/ccq1gnv
title: CCDC 656817: Experimental Crystal Structure Determination

description: Related Article: Zhongyue Li, Guangshan Zhu, Xiaodan Guo, Xiaojun Zhao, Zhao Jin, Shilun Qiu|2007|Inorg.Chem.|46|5174|doi:10.1021/ic061666i
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: 10.3535/jea-37e-qat
title: Cryptocentrum gracillimum Ames & C. Schweinf.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/t0p-l69-c91
title: Trichosalpinx dura (Lindl.) Luer

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/xv8-hze-79w
title: Trizeuxis falcata Lindl.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.5517/cc7tsph
title: CCDC 233327: Experimental Crystal Structure Determination

description: Related Article: Jianghai Lu, Guangzhong Tu, Yuying Zhao, Yang Lv, Li Ying Liu, Yunshan Wu|2004|Magn.Reson.Chem.|42|893|doi:10.1002/mrc.1408
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/cc90zmw
title: CCDC 269068: Experimental Crystal Structure Determination

description: Related Article: K.M.Szecsenyi, V.M.Leovac, I.R.Evans|2006|J.Coord.Chem.|59|523|doi:10.1080/00958970500171240
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: 10.3535/mv0-p30-7me
title: Trichosalpinx dura (Lindl.) Luer

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/nwb-c1q-w4d
title: Trichosalpinx dura (Lindl.) Luer

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/zyh-ycd-3qr
title: Phelypaea coccinea (M. Bieb.) Poir.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.