cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccw45y3
title: CCDC 808385: Experimental Crystal Structure Determination

description: Related Article: Jingyang Niu, Shaowei Zhang, Huanni Chen, Junwei Zhao, Pengtao Ma, Jingping Wang|2011|Cryst.Growth Des.|11|3769|doi:10.1021/cg2001249
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.2.2.25073.97120
title: FunktionWin: Hypergeometric.c
DOI: 10.5517/ccw45z4
title: CCDC 808386: Experimental Crystal Structure Determination

description: Related Article: Jingyang Niu, Shaowei Zhang, Huanni Chen, Junwei Zhao, Pengtao Ma, Jingping Wang|2011|Cryst.Growth Des.|11|3769|doi:10.1021/cg2001249
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/ccw4606
title: CCDC 808387: Experimental Crystal Structure Determination

description: Related Article: Jingyang Niu, Shaowei Zhang, Huanni Chen, Junwei Zhao, Pengtao Ma, Jingping Wang|2011|Cryst.Growth Des.|11|3769|doi:10.1021/cg2001249
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/ccw4617
title: CCDC 808388: Experimental Crystal Structure Determination

description: Related Article: Jingyang Niu, Shaowei Zhang, Huanni Chen, Junwei Zhao, Pengtao Ma, Jingping Wang|2011|Cryst.Growth Des.|11|3769|doi:10.1021/cg2001249
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/ccxbg1q
title: CCDC 844193: Experimental Crystal Structure Determination

description: Related Article: G.E.Buchel, I.N.Stepanenko, M.Hejl, M.A.Jakupec, B.K.Keppler, V.B.Arion|2011|Inorg.Chem.|50|7690|doi:10.1021/ic200728b
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/ccxbg2r
title: CCDC 844194: Experimental Crystal Structure Determination

description: Related Article: G.E.Buchel, I.N.Stepanenko, M.Hejl, M.A.Jakupec, B.K.Keppler, V.B.Arion|2011|Inorg.Chem.|50|7690|doi:10.1021/ic200728b
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/ccxbg3s
title: CCDC 844195: Experimental Crystal Structure Determination

description: Related Article: G.E.Buchel, I.N.Stepanenko, M.Hejl, M.A.Jakupec, B.K.Keppler, V.B.Arion|2011|Inorg.Chem.|50|7690|doi:10.1021/ic200728b
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/ccxbg4t
title: CCDC 844196: Experimental Crystal Structure Determination

description: Related Article: G.E.Buchel, I.N.Stepanenko, M.Hejl, M.A.Jakupec, B.K.Keppler, V.B.Arion|2011|Inorg.Chem.|50|7690|doi:10.1021/ic200728b
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/ccxbg5v
title: CCDC 844197: Experimental Crystal Structure Determination

description: Related Article: G.E.Buchel, I.N.Stepanenko, M.Hejl, M.A.Jakupec, B.K.Keppler, V.B.Arion|2011|Inorg.Chem.|50|7690|doi:10.1021/ic200728b
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.2.2.12228.91524
title: Annual Report of certified Skin Cancer Centers 2020 – Quality indicators
DOI: 10.13140/rg.2.2.12648.34567
title: Jahresbericht der zertifizierten Leberkrebszentren 2020 - Qualitätsindikatoren
DOI: 10.13140/rg.2.2.23972.96648
title: Jahresbericht der zertifizierten Magenkrebszentren 2020 - Qualitätsindikatoren
DOI: 10.5517/ccxbg6w
title: CCDC 844198: Experimental Crystal Structure Determination

description: Related Article: Dongming Yang, Yuqiang Ding, Haishun Wu, Wenjun Zheng|2011|Inorg.Chem.|50|7698|doi:10.1021/ic200748z
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/ccxbg7x
title: CCDC 844199: Experimental Crystal Structure Determination

description: Related Article: Dongming Yang, Yuqiang Ding, Haishun Wu, Wenjun Zheng|2011|Inorg.Chem.|50|7698|doi:10.1021/ic200748z
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.2.2.21666.09925
title: LMAW-DNMA Software
DOI: 10.5517/ccxbg8y
title: CCDC 844200: Experimental Crystal Structure Determination

description: Related Article: Dongming Yang, Yuqiang Ding, Haishun Wu, Wenjun Zheng|2011|Inorg.Chem.|50|7698|doi:10.1021/ic200748z
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/ccxbg9z
title: CCDC 844201: Experimental Crystal Structure Determination

description: Related Article: Dongming Yang, Yuqiang Ding, Haishun Wu, Wenjun Zheng|2011|Inorg.Chem.|50|7698|doi:10.1021/ic200748z
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/ccs5bz7
title: CCDC 720129: Experimental Crystal Structure Determination

description: Related Article: R.H.Platel, A.J.P.White, C.K.Williams|2011|Inorg.Chem.|50|7718|doi:10.1021/ic200773x
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/ccxbgb0
title: CCDC 844202: Experimental Crystal Structure Determination

description: Related Article: Dongming Yang, Yuqiang Ding, Haishun Wu, Wenjun Zheng|2011|Inorg.Chem.|50|7698|doi:10.1021/ic200748z
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/ccw8dtb
title: CCDC 812442: Experimental Crystal Structure Determination

description: Related Article: R.H.Platel, A.J.P.White, C.K.Williams|2011|Inorg.Chem.|50|7718|doi:10.1021/ic200773x
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.2.2.14063.92326/2
title: RhinoCircular Material Circularity Database V1.0
DOI: 10.5517/ccxbgwk
title: CCDC 844219: Experimental Crystal Structure Determination

description: Related Article: Minghuey Shieh, Chia-Yeh Miu, Kuo-Chih Huang, Chung-Feng Lee, Bao-Gun Chen|2011|Inorg.Chem.|50|7735|doi:10.1021/ic200885h
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/ccxbgxl
title: CCDC 844220: Experimental Crystal Structure Determination

description: Related Article: Minghuey Shieh, Chia-Yeh Miu, Kuo-Chih Huang, Chung-Feng Lee, Bao-Gun Chen|2011|Inorg.Chem.|50|7735|doi:10.1021/ic200885h
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/ccxbgym
title: CCDC 844221: Experimental Crystal Structure Determination

description: Related Article: Minghuey Shieh, Chia-Yeh Miu, Kuo-Chih Huang, Chung-Feng Lee, Bao-Gun Chen|2011|Inorg.Chem.|50|7735|doi:10.1021/ic200885h
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/ccxbgzn
title: CCDC 844222: Experimental Crystal Structure Determination

description: Related Article: Minghuey Shieh, Chia-Yeh Miu, Kuo-Chih Huang, Chung-Feng Lee, Bao-Gun Chen|2011|Inorg.Chem.|50|7735|doi:10.1021/ic200885h
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/ccxbh0q
title: CCDC 844223: Experimental Crystal Structure Determination

description: Related Article: Minghuey Shieh, Chia-Yeh Miu, Kuo-Chih Huang, Chung-Feng Lee, Bao-Gun Chen|2011|Inorg.Chem.|50|7735|doi:10.1021/ic200885h
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/ccxbh1r
title: CCDC 844224: Experimental Crystal Structure Determination

description: Related Article: Minghuey Shieh, Chia-Yeh Miu, Kuo-Chih Huang, Chung-Feng Lee, Bao-Gun Chen|2011|Inorg.Chem.|50|7735|doi:10.1021/ic200885h
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/ccxbh2s
title: CCDC 844225: Experimental Crystal Structure Determination

description: Related Article: L.Clowes, C.Redshaw, D.L.Hughes|2011|Inorg.Chem.|50|7938|doi:10.1021/ic2010198
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/ccxbh3t
title: CCDC 844226: Experimental Crystal Structure Determination

description: Related Article: L.Clowes, C.Redshaw, D.L.Hughes|2011|Inorg.Chem.|50|7938|doi:10.1021/ic2010198
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.2.2.20604.41603
title: CONFIABILIDAD EN LOS CONVERTIDORES ELECTRÓNICOS DE POTENCIA CD-CA -UN ENFOQUE EN LOS INVERSORES MULTINIVEL
DOI: 10.13140/rg.2.2.23120.99848
title: MeriSaheliDecember2006
DOI: 10.5517/ccxbh4v
title: CCDC 844227: Experimental Crystal Structure Determination

description: Related Article: L.Clowes, C.Redshaw, D.L.Hughes|2011|Inorg.Chem.|50|7938|doi:10.1021/ic2010198
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/ccxbh5w
title: CCDC 844228: Experimental Crystal Structure Determination

description: Related Article: L.Clowes, C.Redshaw, D.L.Hughes|2011|Inorg.Chem.|50|7938|doi:10.1021/ic2010198
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.2.2.13683.81448
title: GrihashobhaApril2015November2004
DOI: 10.5517/ccw41np
title: CCDC 808252: Experimental Crystal Structure Determination

description: Related Article: N.D.Paul, S.Samanta, T.K.Mondal, S.Goswami|2011|Inorg.Chem.|50|7886|doi:10.1021/ic201200r
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/ccw41pq
title: CCDC 808253: Experimental Crystal Structure Determination

description: Related Article: N.D.Paul, S.Samanta, T.K.Mondal, S.Goswami|2011|Inorg.Chem.|50|7886|doi:10.1021/ic201200r
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.17402885
title: Semantic Embeddings of Chemical Elements - Code and Data Repository

description: This repository contains the complete implementation, datasets, and trained models for the paper "Semantic Embeddings of Chemical Elements for Enhanced Materials Inference and Discovery" (arXiv:2502.14912).

This repository includes:

1. Source Code (MIT License)   - ElementBERT pre-training scripts using DebertaV2ForMaskedLM   - Downstream task implementations (regression, classification, Bayesian optimization)   - External validation and visualization tools

2. Datasets (CC0-1.0 License)   - 2025 publications training and test datasets   - Elemental embeddings from ElementBERT and baseline models   - Experimental property datasets for shape memory alloys, high-entropy alloys, and Ti alloys

3. Pre-trained Model (MIT License)   - Available on HuggingFace: https://huggingface.co/Neuquar/ElementBERT   - Based on DeBERTa-v3-xsmall architecture with masked language modeling

4. Web of Science Corpus Metadata   - Training corpus metadata with proper Clarivate attribution   - Only displays permitted public fields (Title, Authors, Source)   - See WOS_statement.txt for full copyright notice

Licensing

- Code: MIT License- Data: CC0 1.0 Universal (Public Domain Dedication)- Model: MIT License

Installation and Usage

Detailed installation instructions and usage examples are provided in the README.md file.

Reproducibility

All code, data, and models are provided to ensure full reproducibility of the results reported in the paper.
DOI: 10.5281/zenodo.17402886
title: Semantic Embeddings of Chemical Elements - Code and Data Repository

description: This repository contains the complete implementation, datasets, and trained models for the paper "Semantic Embeddings of Chemical Elements for Enhanced Materials Inference and Discovery" (arXiv:2502.14912).

This repository includes:

1. Source Code (MIT License)   - ElementBERT pre-training scripts using DebertaV2ForMaskedLM   - Downstream task implementations (regression, classification, Bayesian optimization)   - External validation and visualization tools

2. Datasets (CC0-1.0 License)   - 2025 publications training and test datasets   - Elemental embeddings from ElementBERT and baseline models   - Experimental property datasets for shape memory alloys, high-entropy alloys, and Ti alloys

3. Pre-trained Model (MIT License)   - Available on HuggingFace: https://huggingface.co/Neuquar/ElementBERT   - Based on DeBERTa-v3-xsmall architecture with masked language modeling

4. Web of Science Corpus Metadata   - Training corpus metadata with proper Clarivate attribution   - Only displays permitted public fields (Title, Authors, Source)   - See WOS_statement.txt for full copyright notice

Licensing

- Code: MIT License- Data: CC0 1.0 Universal (Public Domain Dedication)- Model: MIT License

Installation and Usage

Detailed installation instructions and usage examples are provided in the README.md file.

Reproducibility

All code, data, and models are provided to ensure full reproducibility of the results reported in the paper.
DOI: 10.5517/ccpsy3h
title: CCDC 649577: Experimental Crystal Structure Determination

description: Related Article: Qian Xin, S.Duhm, S.Hosoumi, N.Ueno, Xu-tang Tao, S.Kera|2011|J.Phys.Chem.C|115|15502|doi:10.1021/jp204277g
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/ccn6tbz
title: CCDC 602371: Experimental Crystal Structure Determination

description: Related Article: Xue-Ting Liu, Yao Shi, Qin Pan, I.D.Williams, H.H.-Y.Sung, Qiong Zhang, Jing-Yu Liang, N.Y.Ip, Zhi-Da Min|2007|Planta Med.|73|84|doi:10.1055/s-2006-951773
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/ccw41qr
title: CCDC 808254: Experimental Crystal Structure Determination

description: Related Article: N.D.Paul, S.Samanta, T.K.Mondal, S.Goswami|2011|Inorg.Chem.|50|7886|doi:10.1021/ic201200r
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/ccxls2b
title: CCDC 852192: Experimental Crystal Structure Determination

description: Related Article: R.Betz, T.Gerber, E.Hosten, A.S.Dayananda, H.S.Yathirajan, S.Thomas|2011|Acta Crystallogr.,Sect.E:Struct.Rep.Online|67|o2945|doi:10.1107/S160053681104164X
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/ccxls3c
title: CCDC 852193: Experimental Crystal Structure Determination

description: Related Article: E.Hosten, T.Gerber, R.Betz|2011|Acta Crystallogr.,Sect.E:Struct.Rep.Online|67|o2947|doi:10.1107/S1600536811041638
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.