cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17398017
title: Accelerating Moment Tensor Potentials through Post-Training Pruning

description: This repository provides data for Accelerating Moment Tensor Potentials through Post-Training Pruning. It contains two systems: Nickel and Silicon–Oxygen. The pruning code is available from https://github.com/RichardZJM/MTP_basis_optimization.

Each system has a folder containing five subfolders:





pareto: The resultant Pareto front from the pruning process for both MOEA/D and NSGA-II.




training_accuracy_cost: The cost and training errors of both the pruned and original potentials. All costs were measured on a single AMD EPYC 9654 core: Nickel with 2048 FCC atoms; Silicon–Oxygen with 1944 α-quartz atoms.




level_pots: Potential files of the original level-based potentials, including active learning data.




pruned_pots: Potential files of the pruned potentials, labeled 0–11 (instead of A–L), including active learning data.




properties: Physical properties of the potentials and corresponding DFT and experimental reference data.



Nickel: Physical properties were obtained using the Nickel potential benchmarking suite from Thoms et al. [1]. Pruned potentials are labeled 0–11 instead of A–L.

Silicon–Oxygen: Simulation procedure and conditions are available in the supporting information of the manuscript. Pruned potentials are labeled 0–11 instead of A–L. Original level-based potentials are labeled 0–11 instead of 6–28.

The training datasets are not included. The nickel dataset can be obtained from [2,3], and the silicon–oxygen dataset is available from [4].

References:

[1] Thoms, M.; Sun, H.; B´eland, L. K. Benchmarking 34 OpenKIM Nickel Potentials with an Emphasis on Surfaces and Extended Defects. 2025; https://arxiv.org/abs/2510.18033.

[2] Andolina, C. M.; Saidi, W. A. Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table. Digital Discovery 2023, 2, 1070–1077.

[3] Vita, J. A.; Fuemmeler, E. G.; Gupta, A.; Wolfe, G. P.; Tao, A. Q.; Elliott, R. S.; Martiniani, S.; Tadmor, E. B. ColabFit exchange: Open-access datasets for data-driven interatomic potentials. The Journal of Chemical Physics 2023, 159.

[4] Zongo, K.; Sun, H.; Ouellet-Plamondon, C.; Béland, L. K. A unified moment tensor potential for silicon, oxygen, and silica. npj Computational Materials 2024, 10, 218.
DOI: 10.5281/zenodo.17398018
title: Accelerating Moment Tensor Potentials through Post-Training Pruning

description: This repository provides data for Accelerating Moment Tensor Potentials through Post-Training Pruning. It contains two systems: Nickel and Silicon–Oxygen. The pruning code is available from https://github.com/RichardZJM/MTP_basis_optimization.

Each system has a folder containing five subfolders:





pareto: The resultant Pareto front from the pruning process for both MOEA/D and NSGA-II.




training_accuracy_cost: The cost and training errors of both the pruned and original potentials. All costs were measured on a single AMD EPYC 9654 core: Nickel with 2048 FCC atoms; Silicon–Oxygen with 1944 α-quartz atoms.




level_pots: Potential files of the original level-based potentials, including active learning data.




pruned_pots: Potential files of the pruned potentials, labeled 0–11 (instead of A–L), including active learning data.




properties: Physical properties of the potentials and corresponding DFT and experimental reference data.



Nickel: Physical properties were obtained using the Nickel potential benchmarking suite from Thoms et al. [1]. Pruned potentials are labeled 0–11 instead of A–L.

Silicon–Oxygen: Simulation procedure and conditions are available in the supporting information of the manuscript. Pruned potentials are labeled 0–11 instead of A–L. Original level-based potentials are labeled 0–11 instead of 6–28.

The training datasets are not included. The nickel dataset can be obtained from [2,3], and the silicon–oxygen dataset is available from [4].

References:

[1] Thoms, M.; Sun, H.; B´eland, L. K. Benchmarking 34 OpenKIM Nickel Potentials with an Emphasis on Surfaces and Extended Defects. 2025; https://arxiv.org/abs/2510.18033.

[2] Andolina, C. M.; Saidi, W. A. Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table. Digital Discovery 2023, 2, 1070–1077.

[3] Vita, J. A.; Fuemmeler, E. G.; Gupta, A.; Wolfe, G. P.; Tao, A. Q.; Elliott, R. S.; Martiniani, S.; Tadmor, E. B. ColabFit exchange: Open-access datasets for data-driven interatomic potentials. The Journal of Chemical Physics 2023, 159.

[4] Zongo, K.; Sun, H.; Ouellet-Plamondon, C.; Béland, L. K. A unified moment tensor potential for silicon, oxygen, and silica. npj Computational Materials 2024, 10, 218.
DOI: 10.5517/cc11ww0t
title: CCDC 980096: Experimental Crystal Structure Determination

description: Related Article: H.P. Yennawar, L.J. Silverberg|2014|Acta Crystallogr.,Sect.E:Struct.Rep.Online|70|o133|doi:10.1107/S1600536814000324
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.cc11ww1v
title: CCDC 980097: Experimental Crystal Structure Determination

description: Related Article: Xiaokai Li, Louise M. Guard, Jie Jiang, Kelsey Sakimoto, Jing-Shun Huang, Jianguo Wu, Jinyang Li, Ravi Pokhrel, Lianqing Yu, Gary W. Brudvig, Sohrab Ismail-Beigi, Nilay Hazari, André D. Taylor|2014|Nano Lett.|14|3388|doi:10.1021/nl500894h
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.cc11ww4y
title: CCDC 980100: Experimental Crystal Structure Determination

description: Related Article: Michael R. Dahlby, Anatolii A. Purchel, Pavlo V. Solntsev, Gregory T. Rohde, Yuriy V. Zatsikha, Victor N. Nemykin|2014|Can.J.Chem.|92|739|doi:10.1139/cjc-2014-0075
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.cc11ww5z
title: CCDC 980101: Experimental Crystal Structure Determination

description: Related Article: Michael R. Dahlby, Anatolii A. Purchel, Pavlo V. Solntsev, Gregory T. Rohde, Yuriy V. Zatsikha, Victor N. Nemykin|2014|Can.J.Chem.|92|739|doi:10.1139/cjc-2014-0075
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.cc11ww60
title: CCDC 980102: Experimental Crystal Structure Determination

description: Related Article: Michael R. Dahlby, Anatolii A. Purchel, Pavlo V. Solntsev, Gregory T. Rohde, Yuriy V. Zatsikha, Victor N. Nemykin|2014|Can.J.Chem.|92|739|doi:10.1139/cjc-2014-0075
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: 10.15468/dl.5km7jd
title: Occurrence Download

description: A dataset listing the 5 species recorded in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "TaxonKey is Micrurus browni"
 ]
}

 The dataset's 5 records were derived from 48 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0049904-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/cc11ww71
title: CCDC 980103: Experimental Crystal Structure Determination

description: Related Article: Ling Zhu, Zhe An|2016|Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem.|46|1065|doi:10.1080/15533174.2015.1004425
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/cc11wwb4
title: CCDC 980106: Experimental Crystal Structure Determination

description: Related Article: Marcos Veríssimo de Oliveira Cardoso, Lucianna Rabelo Pessoa de Siqueira, Elany Barbosa da Silva, Lívia Bandeira Costa, Marcelo Zaldini Hernandes, Marcelo Montenegro Rabello, Rafaela Salgado Ferreira, Luana Faria da Cruz, Diogo Rodrigo Magalhães Moreira, Valéria Rêgo Alves Pereira, Maria Carolina Accioly Brelaz de Castro, Paul V. Bernhardt, Ana Cristina Lima Leite|2014|Eur.J.Med.Chem.|86|48|doi:10.1016/j.ejmech.2014.08.012
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/cc11wwc5
title: CCDC 980107: Experimental Crystal Structure Determination

description: Related Article: Wenjuan Gao, Xiangyu Liu, Zhiyong Su, Sheng Zhang, Qi Yang, Qing Wei, Sanping Chen, Gang Xie, Xuwu Yang, Shengli Gao|2014|J.Mater.Chem.A|2|11958|doi:10.1039/C4TA01746C
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/cc11wwd6
title: CCDC 980108: Experimental Crystal Structure Determination

description: Related Article: Wenjuan Gao, Xiangyu Liu, Zhiyong Su, Sheng Zhang, Qi Yang, Qing Wei, Sanping Chen, Gang Xie, Xuwu Yang, Shengli Gao|2014|J.Mater.Chem.A|2|11958|doi:10.1039/C4TA01746C
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/cc11wwh9
title: CCDC 980111: Experimental Crystal Structure Determination

description: Related Article: Peng Zhang, Ling-Hong Meng, Attila Mándi, Tibor Kurtán, Xiao-Ming Li, Yang Liu, Xin Li, Chun-Shun Li, Bin-Gui Wang|2014|Eur.J.Org.Chem.|2014|4029|doi:10.1002/ejoc.201400067
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/cc11wwld
title: CCDC 980114: Experimental Crystal Structure Determination

description: Related Article: Tomohiko Shirai, Hajime Ito, Yasunori Yamamoto|2014|Angew.Chem.,Int.Ed.|53|2658|doi:10.1002/anie.201400147
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/cc11wwng
title: CCDC 980116: Experimental Crystal Structure Determination

description: Related Article: Hong-Yan Lin, Jian Luan, Na Han, Guo-Cheng Liu|2014|J.Chem.Cryst.|44|279|doi:10.1007/s10870-014-0512-8
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/cc11h93y
title: CCDC 968009: Experimental Crystal Structure Determination

description: Related Article: Hong-Yan Lin, Jian Luan, Na Han, Guo-Cheng Liu|2014|J.Chem.Cryst.|44|279|doi:10.1007/s10870-014-0512-8
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/cc11wwph
title: CCDC 980117: Experimental Crystal Structure Determination

description: Related Article: Hong-Yan Lin, Jian Luan, Na Han, Guo-Cheng Liu|2014|J.Chem.Cryst.|44|279|doi:10.1007/s10870-014-0512-8
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/cc11wwqj
title: CCDC 980118: Experimental Crystal Structure Determination

description: Related Article: Wei Su, Zhaofeng Tang, Qi Xiao, Peiyuan Li, Quanquan Qian, Xiaolin Lei, Shan Huang, Binghua Peng, Jianguo Cui, Chusheng Huang|2015|J.Organomet.Chem.|783|10|doi:10.1016/j.jorganchem.2014.12.041
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/cc11wwrk
title: CCDC 980119: Experimental Crystal Structure Determination

description: Related Article: Wei Su, Zhaofeng Tang, Qi Xiao, Peiyuan Li, Quanquan Qian, Xiaolin Lei, Shan Huang, Binghua Peng, Jianguo Cui, Chusheng Huang|2015|J.Organomet.Chem.|783|10|doi:10.1016/j.jorganchem.2014.12.041
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/cc11wwsl
title: CCDC 980120: Experimental Crystal Structure Determination

description: Related Article: Wei Su, Zhaofeng Tang, Qi Xiao, Peiyuan Li, Quanquan Qian, Xiaolin Lei, Shan Huang, Binghua Peng, Jianguo Cui, Chusheng Huang|2015|J.Organomet.Chem.|783|10|doi:10.1016/j.jorganchem.2014.12.041
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/cc11wwtm
title: CCDC 980121: Experimental Crystal Structure Determination

description: Related Article: Wei Su, Zhaofeng Tang, Qi Xiao, Peiyuan Li, Quanquan Qian, Xiaolin Lei, Shan Huang, Binghua Peng, Jianguo Cui, Chusheng Huang|2015|J.Organomet.Chem.|783|10|doi:10.1016/j.jorganchem.2014.12.041
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.cc11wx3y
title: CCDC 980130: Experimental Crystal Structure Determination

description: Related Article: Jiang-Feng Song, Yang Li, Rui-Sha Zhou, Jia Shao, Lu Wang, Xiao-Bing Cui|2015|J.Coord.Chem.|68|3651|doi:10.1080/00958972.2015.1071483
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.cc11wx4z
title: CCDC 980131: Experimental Crystal Structure Determination

description: Related Article: Jiang-Feng Song, Yang Li, Rui-Sha Zhou, Jia Shao, Lu Wang, Xiao-Bing Cui|2015|J.Coord.Chem.|68|3651|doi:10.1080/00958972.2015.1071483
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.cc11wx61
title: CCDC 980133: Experimental Crystal Structure Determination

description: Related Article: Jiang-Feng Song, Yang Li, Rui-Sha Zhou, Jia Shao, Lu Wang, Xiao-Bing Cui|2015|J.Coord.Chem.|68|3651|doi:10.1080/00958972.2015.1071483
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/cc11wxtn
title: CCDC 980152: Experimental Crystal Structure Determination

description: Related Article: Jun Wang, Manman Wang, Xuzhao Yang, Wenyuan Zou, Xiang Chen|2015|Chin. J.Chem. Eng.|23|816|doi:10.1016/j.cjche.2014.07.005
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/ccdc.csd.cc11wx72
title: CCDC 980134: Experimental Crystal Structure Determination

description: Related Article: Jiang-Feng Song, Yang Li, Rui-Sha Zhou, Jia Shao, Lu Wang, Xiao-Bing Cui|2015|J.Coord.Chem.|68|3651|doi:10.1080/00958972.2015.1071483
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/cc11wxzt
title: CCDC 980157: Experimental Crystal Structure Determination

description: Related Article: Xiaofang Zheng, Yumei Huang, Jingui Duan, Chenggang Wang, Lili Wen, Jinbo Zhao, Dongfeng Li|2014|Dalton Trans.|43|8311|doi:10.1039/C4DT00307A
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.cc11wxwq
title: CCDC 980154: Experimental Crystal Structure Determination

description: Related Article: Shuichi Suzuki, Hiroyuki Yokoi, Masatoshi Kozaki, Yuki Kanzaki, Daisuke Shiomi, Kazunobu Sato, Takeji Takui, Keiji Okada|2014|Eur.J.Inorg.Chem.|2014|4740|doi:10.1002/ejic.201402564
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/cc11wy0w
title: CCDC 980158: Experimental Crystal Structure Determination

description: Related Article: Bo Xu, Qing-Shan Liang, Lian-Tao Liu, Qi-Sheng Liu, Cun-Cheng Li|2015|RSC Advances|4|13919|doi:10.1039/C4RA00163J
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/cc11wy1x
title: CCDC 980159: Experimental Crystal Structure Determination

description: Related Article: Bo Xu, Qing-Shan Liang, Lian-Tao Liu, Qi-Sheng Liu, Cun-Cheng Li|2015|RSC Advances|4|13919|doi:10.1039/C4RA00163J
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/cc11wy2y
title: CCDC 980160: Experimental Crystal Structure Determination

description: Related Article: Bo Xu, Qing-Shan Liang, Lian-Tao Liu, Qi-Sheng Liu, Cun-Cheng Li|2015|RSC Advances|4|13919|doi:10.1039/C4RA00163J
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/cc11wy3z
title: CCDC 980161: Experimental Crystal Structure Determination

description: Related Article: Bo Xu, Qing-Shan Liang, Lian-Tao Liu, Qi-Sheng Liu, Cun-Cheng Li|2015|RSC Advances|4|13919|doi:10.1039/C4RA00163J
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.