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int64 | dataset_energy_mean
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string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
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| 2024-01-12T23:00:28 | 9594027817755142149227978482316278420570862767262063382855943069383362577503483356222822026112451159222964918083049584504290539962554632884080806265236842 | CO_9594027817755142149227978 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| 2024-01-12T23:00:28 | 9627368238538001712232767585499221398890748982816287306287486139925757091415107161120989006549040343075273816854874662780041930446681047501766083568022026 | CO_9627368238538001712232767 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| 2024-01-12T23:00:28 | 9653070216873522262599683827839079504524616307098843159334125834679941745318194299048238629175259833110968147413816435270699243114122621278339928238636609 | CO_9653070216873522262599683 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| true | null | null | -1,098.749127 | null | 0.963827 | 2.658007 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:36:17 | 10968617423105794466012522789564569375323994783612046194612395311113422059385963457665676324634270451728768065949773994281885417018552837563311628068648795 | PO_1096861742310579446601252 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:28 | 9690093589848145870509010382318297015147647805339926278441020226855429821211602164325256243027183796872784945585795096684632837298688027299646805059680288 | CO_9690093589848145870509010 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| 2 | 1,309 | 1,309 | 259,636 | 0 | 1,309 | 0 | 1,309 | 0 | 1,309 | -1,531.380198 | 130,134.622308 | 0 | 2024-01-12T18:01:51 | [
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| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/4e8857ac | 12664052871829008670308412807702479762634432401396325426514382084783273842987956036413329734434257492339920682671966491264318791537423533526344183663319918 | DS_8frq3jczb0dt_0 | CGM-MLP_natcomm2023_Ti-C_deposition__Zhang-Yi-Lai-Peng-Li__DS_8frq3jczb0dt_0 |
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| true | null | null | -1,886.073949 | null | 2.863727 | 28.014355 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:37:30 | 3219282672113008875264968323579733234058883189450137940583503116228274121189143248786367292440854381614045790621876728508347001166977811906738813011163612 | PO_3219282672113008875264968 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:29 | 9726173372511430667939384672966493408799609007174371690552548508435957779257781284917822182870426047979254081299280481593126429662432783192454739498411945 | CO_9726173372511430667939384 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| 2 | 1,309 | 1,309 | 259,636 | 0 | 1,309 | 0 | 1,309 | 0 | 1,309 | -1,531.380198 | 130,134.622308 | 0 | 2024-01-12T18:01:51 | [
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| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/4e8857ac | 12664052871829008670308412807702479762634432401396325426514382084783273842987956036413329734434257492339920682671966491264318791537423533526344183663319918 | DS_8frq3jczb0dt_0 | CGM-MLP_natcomm2023_Ti-C_deposition__Zhang-Yi-Lai-Peng-Li__DS_8frq3jczb0dt_0 |
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| 2024-01-12T23:00:30 | 9749318962685073944063182765542431673822564657583919791483429536510315829752152414662340812393432355415592985081296795031968137290760880207502881178271244 | CO_9749318962685073944063182 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| 2024-01-12T23:00:29 | 9793445507842066124728940171359144785616749004009458282564902195188013906021075129817666127914214007610034526541758325720262442354908419601600319988381608 | CO_9793445507842066124728940 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
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| null | [
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[
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| true | null | null | -2,058.966648 | null | 1.773791 | 12.78902 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:08:57 | 5906207918667592579976250213808300845484274894382533214562782111575907398957618153503523247746290731879657882175321603373565856159009899646258269123562412 | PO_5906207918667592579976250 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_1288"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:31 | 9863511623992800059553409627545797939595634214632909124014072821689635725298019148469467085415058898135799985456274819690974784187164122846706888607894491 | CO_9863511623992800059553409 | CGM-MLP_natcomm2023_Ti-C_deposition | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces. | [
"C",
"Ti"
]
| 2 | 1,309 | 1,309 | 259,636 | 0 | 1,309 | 0 | 1,309 | 0 | 1,309 | -1,531.380198 | 130,134.622308 | 0 | 2024-01-12T18:01:51 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.27399898319185323,
0.7260010168081468
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/4e8857ac | 12664052871829008670308412807702479762634432401396325426514382084783273842987956036413329734434257492339920682671966491264318791537423533526344183663319918 | DS_8frq3jczb0dt_0 | CGM-MLP_natcomm2023_Ti-C_deposition__Zhang-Yi-Lai-Peng-Li__DS_8frq3jczb0dt_0 |
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