cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc8345n
title: CCDC 241340: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83tx2
title: CCDC 242014: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc8346p
title: CCDC 241341: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc8gg8f
title: CCDC 252224: Experimental Crystal Structure Determination

description: Related Article: Bing Liu, Ling Xu, Guo-Cong Guo, Jin-Shun Huang|2005|Inorg.Chem.Commun.|8|796|doi:10.1016/j.inoche.2005.05.024
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/cc8tc9q
title: CCDC 262703: Experimental Crystal Structure Determination

description: Related Article: A.Majumder, S.Shit, C.R.Choudhury, S.R.Batten, G.Pilet, D.Luneau, N.Daro, J.-P.Sutter, N.Chattopadhyay, S.Mitra|2005|Inorg.Chim.Acta|358|3855|doi:10.1016/j.ica.2005.07.002
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/cc7qwyr
title: CCDC 230545: Experimental Crystal Structure Determination

description: Related Article: You-Wei Yao, Hao-Xiang Lin, Xiao-Dan Sun, Hui-Zhong Kou, Qiang Cai, Heng-De Li|2005|Transition Met.Chem.|30|294|doi:10.1007/s11243-004-4578-6
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/cc87s3c
title: CCDC 245802: Experimental Crystal Structure Determination

description: Related Article: Nack-Do Sung, Ki-Young Choi, Han-Hyoung Lee, Kyu-Chul Lee, Moon-Jip Kim|2005|Transition Met.Chem.|30|273|doi:10.1007/s11243-004-3827-z
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/cc8dl6f
title: CCDC 250424: Experimental Crystal Structure Determination

description: Related Article: A.Szorcsik, L.Nagy, M.Scopelliti, A.Deak, L.Pellerito, K.Hegetschweiler|2005|J.Organomet.Chem.|690|2243|doi:10.1016/j.jorganchem.2005.01.064
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/cc83ty3
title: CCDC 242015: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83tz4
title: CCDC 242016: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83x9k
title: CCDC 242088: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc8347q
title: CCDC 241342: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83xbl
title: CCDC 242089: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc8348r
title: CCDC 241343: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc9h89b
title: CCDC 282791: Experimental Crystal Structure Determination

description: Related Article: Deyuan Kong, Yang Li, Xiang Ouyang, A.V.Prosvirin, Hanhua Zhao, J.H.Ross Junior, K.R.Dunbar, A.Clearfield|2004|Chem.Mater.|16|3020|doi:10.1021/cm030442k
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/cc83xt2
title: CCDC 242104: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc9m0rn
title: CCDC 286401: Experimental Crystal Structure Determination

description: Related Article: V.Metivaud, A.Lefevre, L.Ventola, P.Negrier, E.Moreno, T.Calvet, D.Mondieig, M.A.Cuevas-Diarte|2005|Chem.Mater.|17|3302|doi:10.1021/cm050130c
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/cc8349s
title: CCDC 241344: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc834bt
title: CCDC 241345: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc9m10y
title: CCDC 286409: Experimental Crystal Structure Determination

description: Related Article: Lee Kyoung Hwang, Youngim Na, Junseong Lee, Youngkyu Do, Sukbok Chang|2005|Angew.Chem.,Int.Ed.|44|6166|doi:10.1002/anie.200501582
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/cc834cv
title: CCDC 241346: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83v06
title: CCDC 242017: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83thn
title: CCDC 242001: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83wfn
title: CCDC 242061: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc8tcr5
title: CCDC 262717: Experimental Crystal Structure Determination

description: Related Article: Hyosun Lee, J.B.Bonanno, B.M.Bridgewater, D.G.Churchill, G.Parkin|2005|Polyhedron|24|1356|doi:10.1016/j.poly.2005.04.005
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/cc8tcs6
title: CCDC 262718: Experimental Crystal Structure Determination

description: Related Article: Hyosun Lee, J.B.Bonanno, B.M.Bridgewater, D.G.Churchill, G.Parkin|2005|Polyhedron|24|1356|doi:10.1016/j.poly.2005.04.005
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/cc83tjp
title: CCDC 242002: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83tkq
title: CCDC 242003: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83tlr
title: CCDC 242004: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83wgp
title: CCDC 242062: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83tms
title: CCDC 242005: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc83wnw
title: CCDC 242068: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc87s2b
title: CCDC 245801: Experimental Crystal Structure Determination

description: Related Article: Nack-Do Sung, Ki-Young Choi, Han-Hyoung Lee, Kyu-Chul Lee, Moon-Jip Kim|2005|Transition Met.Chem.|30|273|doi:10.1007/s11243-004-3827-z
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/cc83wpx
title: CCDC 242069: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc9746v
title: CCDC 274976: Experimental Crystal Structure Determination

description: Related Article: Y.Ooyama, K.Yoshida|2005|New J.Chem.|29|1204|doi:10.1039/b411591k
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.17359474
title: Supporting data for manuscript: "Active Δ-learning with universal potentials for global structure optimization"

description: Datasets and Python scripts supporting the findings presented in the manuscript "Active $\Delta$-learning with universal potentials for global structure optimization". 

Contained are scripts to reproduce the results using AGOX v. 3.10.2



rss_sript.py: Random Structure Search  AGOX script for $[\mathrm{Ag}_2\mathrm{S}]_X$ clusters. 

bh_script.py: Basin Hopping AGOX script for $[\mathrm{Ag}_2\mathrm{S}]_X$ clusters. 

gofee_script.py: GOFEE AGOX script for $[\mathrm{Ag}_2\mathrm{S}]_X$ clusters. 

rex_script.py: Replica Exchange X AGOX script for $[\mathrm{Ag}_2\mathrm{S}]_X$ clusters.

rss_surface_script.py: Random structure search AGOX script for $(\sqrt{7} \times \sqrt{7})$ Ag(111) sulfur reconstructed surface.

rex_surface_script.py: Replica Exchange X AGOX script for $(\sqrt{17} \times \sqrt{17})$ Ag(100) sulfur reconstructed surface.


And datasets: 



figure_2_ags_clusters/Ag<2*size>S<size>_<umlip>.xyz: Global minima configurations of Ag<2*size>S<size> clusters with different <umlip> for size = [4, 6, 8, 10, 12] and umlip = [chg, mace, mace_mpa].

figure_3_ags_clusters/ag16s8_<umlip>.xyz: Minima configurations for the $[\mathrm{Ag}_2\mathrm{S}]_8$ clusters.

figure_6_ag111_sq7xsq7/dft.xyz: DFT Global minimum configuration for the $(\sqrt{7} \times \sqrt{7})$ Ag(111) sulfur reconstructed surface.

figure_7_ag100_sq17xsq17/<mulip>.xyz: DFT, CHGNet, MACE-MP0 and MACE-MPA global minima configurations for the $(\sqrt{17} \times \sqrt{17})$ Ag(100) sulfur reconstructed surface.

figure_8_pretraining_data/training.xyz: Training data to pretrain $\Delta$-model for $(\sqrt{17} \times \sqrt{17})$ Ag(100) sulfur reconstructed surface. 

ag17x17.xyz: $(\sqrt{17} \times \sqrt{17})$ Ag(111) surface slab. 

ag7x7.xyz: $(\sqrt{7} \times \sqrt{7})$ Ag(100) surface slab. 

supplementary/supp_4/Ag<2*size>S<size>_<umlip>.xyz: Configurations of Ag<2*size>S<size> clusters with different <umlip> for size = [4, 6, 8, 10, 12] and umlip = [chg, mace_mp0, mace_mpa].
DOI: 10.5517/cc83wqy
title: CCDC 242070: Experimental Crystal Structure Determination

description: Related Article: D.A.Clemente|2005|Inorg.Chim.Acta|358|1725|doi:10.1016/j.ica.2004.10.037
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/cc974bz
title: CCDC 274980: Experimental Crystal Structure Determination

description: Related Article: Y.Ooyama, K.Yoshida|2005|New J.Chem.|29|1204|doi:10.1039/b411591k
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.