cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc10b27n
title: CCDC 933200: Experimental Crystal Structure Determination

description: Related Article: Z.Yu,C.S.Day,L.Zhang,K.J.Hauser,A.Jones|2013|Chem.-Eur.J.|19|12264|doi:10.1002/chem.201302152
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/cc10b0q2
title: CCDC 933153: Experimental Crystal Structure Determination

description: Related Article: Hongzhi Yang, Juan Feng, Yefeng Tang|2013|Chem.Commun.|49|6442|doi:10.1039/C3CC42686F
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/cc10b25l
title: CCDC 933198: Experimental Crystal Structure Determination

description: Related Article: Z.Yu,C.S.Day,L.Zhang,K.J.Hauser,A.Jones|2013|Chem.-Eur.J.|19|12264|doi:10.1002/chem.201302152
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.cc10b0r3
title: CCDC 933154: Experimental Crystal Structure Determination

description: Related Article: Chonticha Masusai,   Darunee Soorukram,   Chutima Kuhakarn,   Patoomratana Tuchinda,   Chaveng Pakawatchai,   Saowanit Saithong,   Vichai Reutrakul,   Manat Pohmakotr|2013|Org.Biomol.Chem.|11|6650|doi:10.1039/c3ob41247d
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.cc10b0s4
title: CCDC 933155: Experimental Crystal Structure Determination

description: Related Article: Chonticha Masusai,   Darunee Soorukram,   Chutima Kuhakarn,   Patoomratana Tuchinda,   Chaveng Pakawatchai,   Saowanit Saithong,   Vichai Reutrakul,   Manat Pohmakotr|2013|Org.Biomol.Chem.|11|6650|doi:10.1039/c3ob41247d
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/cc10b0t5
title: CCDC 933156: Experimental Crystal Structure Determination

description: Related Article: Dinesh Pratapsinh Chauhan, Sreejith Jayasree Varma, Arjun Vijeta, Pallavi Banerjee, Pinaki Talukdar|2014|Chem.Commun.|50|323|doi:10.1039/C3CC47182A
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.cc10b0kx
title: CCDC 933148: Experimental Crystal Structure Determination

description: Related Article: Tomáš Šilha, Michal Čajan, Zdeněk Trávníček|2013|Monatsh.Chem.|144|1797|doi:10.1007/s00706-013-1078-4
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/cc10b0ly
title: CCDC 933149: Experimental Crystal Structure Determination

description: Related Article: A.Wagner,W.Han,P.Mayer,A.R.Ofial|2013|Adv.Synth.Catal.|355|3058|doi:10.1002/adsc.201300441
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.17317542
title: Dataset for ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs

description: # Where does this data come fromThis is the data used in the *ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs* paper found at: https://arxiv.org/abs/2509.24115. It is a set of DFT calculations for point defects in silicon. The majority of the set is complex defects featuring two defect atoms, although vacancy and simple substitional defects are also present. Supplementary materials Section A in the original paper gives a description of how the data was generated and further details. 

# What is in this dataIn total, this dataset features 6,082 trajectory computations. We flatten the trajectory dimension to create a list of 252,240 total DFT steps. Each step, with n atoms, is represented by a tuple of shape ([n, 12], [n, 3], 1) where the first [n, 12] tensor gives the atomic coordinates followed by the features (see paper for feature list), the second [n, 3] tensor gives the DFT computed forces for each atom, and the last value is the energy for the structure. We seperate each of the three components into a different file, the [n, 12] is considered the "X" data, the [n, 3] is considered the force data (denoted "Y"), and the energy values are labeled "nrg".

Please note that all structures are placed in the first octant, with a length of 16.406184 along each side of the box. The periodic boundary condition is assumed to be enforced on all examples. 

# How is this data organizedThe original dataset was split into Training and Test sets where all trajectories are in the training set except for 100 selected complex defect trajecotries which make up the test set. Reasoning about why we must use full trajectories in either the training or test set can be found here: https://evandramko.github.io/files/interpolation.pdf. 

The files necessary to retrain the ADAPT model using the code found at: https://github.com/EvanDramko/ADAPT_Released, are the ```~/adapt_data/raggedTrain_weighted.py``` as and ```~/adapt_data/raggedTest_weighted.py``` for forces, and ```~/adapt_data/nrg<Train/Test>.pt``` can be subsituted for the labels if doing energy training. Note that while the original atom representation should have only 12 descriptors (3 coordinates, 9 features), these feature 13 descriptors. The last feature in each atom is an "importance weighting" described in Section 2.1.2 of the paper. 

The training set has been recreated as a .extxyz file to allow for the retraining of MACE. For convenience, this has been included as well in the file: ```train_xyz_format.extxyz```. 

The original pickle files containing data are included as well in the folder ```pickleFiles```. We recommend that users consider using this as the source for their data to ensure that they are not picking up any left-over artifacts from other usage.
DOI: 10.5281/zenodo.17411327
title: Dataset for ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs

description: # Where does this data come fromThis is the data used in the *ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs* paper found at: https://arxiv.org/abs/2509.24115. It is a set of DFT calculations for point defects in silicon. The majority of the set is complex defects featuring two defect atoms, although vacancy and simple substitional defects are also present. Supplementary materials Section A in the original paper gives a description of how the data was generated and further details. 

# What is in this dataIn total, this dataset features 6,082 trajectory computations. We flatten the trajectory dimension to create a list of 252,240 total DFT steps. Each step, with n atoms, is represented by a tuple of shape ([n, 12], [n, 3], 1) where the first [n, 12] tensor gives the atomic coordinates followed by the features (see paper for feature list), the second [n, 3] tensor gives the DFT computed forces for each atom, and the last value is the energy for the structure. We seperate each of the three components into a different file, the [n, 12] is considered the "X" data, the [n, 3] is considered the force data (denoted "Y"), and the energy values are labeled "nrg".

Please note that all structures are placed in the first octant, with a length of 16.406184 along each side of the box. The periodic boundary condition is assumed to be enforced on all examples. 

# How is this data organizedThe original dataset was split into Training and Test sets where all trajectories are in the training set except for 100 selected complex defect trajecotries which make up the test set. Reasoning about why we must use full trajectories in either the training or test set can be found here: https://evandramko.github.io/files/interpolation.pdf. 

The files necessary to retrain the ADAPT model using the code found at: https://github.com/EvanDramko/ADAPT_Released, are the ```~/adapt_data/raggedTrain_weighted.py``` as and ```~/adapt_data/raggedTest_weighted.py``` for forces, and ```~/adapt_data/nrg<Train/Test>.pt``` can be subsituted for the labels if doing energy training. Note that while the original atom representation should have only 12 descriptors (3 coordinates, 9 features), these feature 13 descriptors. The last feature in each atom is an "importance weighting" described in Section 2.1.2 of the paper. 

The training set has been recreated as a .extxyz file to allow for the retraining of MACE. For convenience, this has been included as well in the file: ```train_xyz_format.extxyz```. 

The original pickle files containing data are included as well in the folder ```pickleFiles```. We recommend that users consider using this as the source for their data to ensure that they are not picking up any left-over artifacts from other usage.
DOI: 10.5517/cc10b7n7
title: CCDC 933368: Experimental Crystal Structure Determination

description: Related Article: Wei Liu, Yalong Wang, Mingxiao Sun, Deteng Zhang, Meng Zheng, Wenjun Yang|2013|Chem.Commun.|49|6042|doi:10.1039/C3CC42636J
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/cc10b7p8
title: CCDC 933369: Experimental Crystal Structure Determination

description: Related Article: Wei Liu, Yalong Wang, Mingxiao Sun, Deteng Zhang, Meng Zheng, Wenjun Yang|2013|Chem.Commun.|49|6042|doi:10.1039/C3CC42636J
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/cc10b7m6
title: CCDC 933367: Experimental Crystal Structure Determination

description: Related Article: Wei Liu, Yalong Wang, Mingxiao Sun, Deteng Zhang, Meng Zheng, Wenjun Yang|2013|Chem.Commun.|49|6042|doi:10.1039/C3CC42636J
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.cc10b1lz
title: CCDC 933180: Experimental Crystal Structure Determination

description: Related Article: Florian de Nanteuil, Jerome Waser|2013|Angew.Chem.,Int.Ed.|52|9009|doi:10.1002/anie.201303803
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/cc10b7rb
title: CCDC 933371: Experimental Crystal Structure Determination

description: Related Article: Tai-Ming Shao, Cai-Juan Zheng, Chang-Ri Han, Guang-Ying Chen, Chun-Yan Dai, Xiao-Ping Song, Jin-Chao Zhang, Wen-Hao Chen|2014|Bioorg.Med.Chem.Lett.|24|3952|doi:10.1016/j.bmcl.2014.06.035
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.cc10b6vd
title: CCDC 933343: Experimental Crystal Structure Determination

description: Related Article: William Henderson, Scott H. Robertson, Brian K. Nicholson|2013|J.Coord.Chem.|66|3412|doi:10.1080/00958972.2013.840883
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/cc10b1p2
title: CCDC 933183: Experimental Crystal Structure Determination

description: Related Article: Daniel E. Lynch , Jonathan Ewington|2013|Synth.Met.|183|40|doi:10.1016/j.synthmet.2013.09.005
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/cc10b12g
title: CCDC 933164: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b1n1
title: CCDC 933182: Experimental Crystal Structure Determination

description: Related Article: Daniel E. Lynch , Jonathan Ewington|2013|Synth.Met.|183|40|doi:10.1016/j.synthmet.2013.09.005
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/cc10b10d
title: CCDC 933162: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b11f
title: CCDC 933163: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b0zb
title: CCDC 933161: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b0x8
title: CCDC 933159: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b0y9
title: CCDC 933160: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b0v6
title: CCDC 933157: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b0w7
title: CCDC 933158: Experimental Crystal Structure Determination

description: Related Article: Frank Hengesbach, Xing Jin, Alexander Hepp, Birgit Wibbeling, Ernst-Ulrich Würthwein, Werner Uhl|2013|Chem.-Eur.J.|19|13901|doi:10.1002/chem.201302179
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/cc10b8by
title: CCDC 933389: Experimental Crystal Structure Determination

description: Related Article: Dan Tu, Yu Jiang, Qin Xu, Min Shi|2013|Adv.Synth.Catal.|355|2249|doi:10.1002/adsc.201300460
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/cc10b8d0
title: CCDC 933391: Experimental Crystal Structure Determination

description: Related Article: Dan Tu, Yu Jiang, Qin Xu, Min Shi|2013|Adv.Synth.Catal.|355|2249|doi:10.1002/adsc.201300460
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/cc10b7vf
title: CCDC 933374: Experimental Crystal Structure Determination

description: Related Article: Masahiro Yoshida, Hironobu Takai, Shota Yodokawa, Kozo Shishido|2013|Tetrahedron|69|5273|doi:10.1016/j.tet.2013.05.005
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/cc10b1w8
title: CCDC 933189: Experimental Crystal Structure Determination

description: Related Article: Pablo Martín-Ramos, Pedro S. Pereira da Silva, Victor Lavín, Inocencio R. Martín, Fernando Lahoz, Pedro Chamorro-Posada, Manuela Ramos Silva, Jesús Martín-Gil|2013|Dalton Trans.|42|13516|doi:10.1039/C3DT51376A
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/cc10b7td
title: CCDC 933373: Experimental Crystal Structure Determination

description: Related Article: Masahiro Yoshida, Hironobu Takai, Shota Yodokawa, Kozo Shishido|2013|Tetrahedron|69|5273|doi:10.1016/j.tet.2013.05.005
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.