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float64 | mean_force_norm
float64 | property_object_metadata
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string | property_object_last_modified
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string | dataset_name
string | dataset_authors
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int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
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list | dataset_publication_year
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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| true | null | null | -1,473.176643 | null | 1.390134 | 5.987714 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:15:42 | 840251205079218775069643476479711695509183269511642591919270946825875263003038292915216359165751160232316587154233774216785638793952461010420931316211320 | PO_8402512050792187750696434 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:30 | 10002607955305290310038581186808029120786496338111348653655871660122140216371682008788201888955688343910459119777793477511487322495169392213315029661381724 | CO_1000260795530529031003858 | 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 | -1,036.75597 | null | 1.408679 | 17.136498 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:12:10 | 5105992026380081475653779505293420682409492238788632206841179572102507244842287947749086686545377023672077081635553111379480206590643596974970974999393241 | PO_5105992026380081475653779 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_140"
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| [
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| 2024-01-12T23:00:28 | 10045612384571631054840338633689766184870748098214689730404312262520474670462300627533169434465633035158751815459055688234878825900160720588208401720990586 | CO_1004561238457163105484033 | 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 | [
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| 2024 | [
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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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| 2024-01-12T23:00:29 | 10072299704438258582632916990479472487297446201473301912838097106085621709975958367412875849303727788224822823288734186046694687593672038749705085951413115 | CO_1007229970443825858263291 | 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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| true | null | null | -1,369.606715 | null | 1.362676 | 8.738042 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:25:54 | 13278978380258142304230857391103036449519045837465203506070690912441312022260950928216182181214177180368184872852362953028650518353982980833043053689821333 | PO_1327897838025814230423085 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:29 | 10121776005950524208175674658984101940929101299312688741978818227048292669976422117717579494503577601362841390832105916959314609503288581354013574286034503 | CO_1012177600595052420817567 | 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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| 2024-01-12T23:00:29 | 1014429661738633634025060403772250178996547495159278069730028612847007763583349746390117516462793835341791084214981108290399448760281286585398201660077861 | CO_1014429661738633634025060 | 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 | -1,671.933909 | null | 1.621634 | 15.023446 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:39:07 | 9705455360509311801179090843182672044989908268385182353335649467229556907017814017279943836124559192618773058301236135151233968763909424095471905939566535 | PO_9705455360509311801179090 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:28 | 10164084799134407476336700208500241693663338091172393323230652218644082513126029743239264204859586301630149494901484278933453555133344359167046925232689498 | CO_1016408479913440747633670 | 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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| 2024-01-12T23:00:29 | 10176131201950194077563052673408617683520191282050699960006473050348898236401891061264192870590187113178194836249957564822508979911377047879547610152564397 | CO_1017613120195019407756305 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| true | null | null | -1,655.817602 | null | 1.841012 | 28.761357 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:18:18 | 1889578072208828530487254718665964978293804393009673725323827370162135218054679114467631540953737576549115798687944506837083648638228322909060204853579695 | PO_1889578072208828530487254 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:28 | 10195233248059466557057589249841500607841867801913796799896488201890746339847210591795133116277168634075333565977391654180854355083171454290907041273942644 | CO_1019523324805946655705758 | 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 | [
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| [
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| 2024 | [
0.27399898319185323,
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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 |
C58Ti144 | C29Ti72 | A72B29 | [
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| true | null | null | -1,592.224648 | null | 2.001805 | 10.52464 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:05:07 | 182133320506088534850688316203940688441771634299586606759837089115431661576083844321716121787768798035217478857131546691137260706905428755405853175033941 | PO_1821333205060885348506883 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:28 | 10264743945866001930331836358570679574449965134810614623423105616134769780855758677735356891888873446573389812377095139474821153203344212356432147327080644 | CO_1026474394586600193033183 | 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 | -1,838.212654 | null | 3.507034 | 54.431058 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:52:00 | 11192826477916697692580399058456656668111904884301442846508069736879537526575941135092978471513353218454594169658867877393802955258999711930377647128765889 | PO_1119282647791669769258039 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_906"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:29 | 1026755954399736887727178768640415894429280983378788034343805277704649020954803641298206310733042099487229889113821182442657855780868112182575791391743083 | CO_1026755954399736887727178 | 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 | [
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| [
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| 2024 | [
0.27399898319185323,
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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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| 2024-01-12T23:00:28 | 10275496943450848716315620289933814581751752452823755050758731510904779592352977046208594520484947135282259448211221483090881942400943414493339485853786407 | CO_1027549694345084871631562 | 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 | -1,191.494077 | null | 1.499573 | 14.024993 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:15:49 | 7171179365941486224856244216102542184517526206877942338256414799795266699072910290586918605324015559586657456699947163321189191175956561763681766265175205 | PO_7171179365941486224856244 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 10322025453387997215344278455073116804242805850914099303190646054985368576652741870390983052500892155782111299965187924517537588342102903323238937556790517 | CO_1032202545338799721534427 | 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 | [
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| true | null | null | -1,934.887219 | null | 2.630653 | 31.307926 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:19:16 | 1128122884621931319740440292589809412838942191358931590211923494809513531275377208898785126538437343157604080059035090620127733715253492330225816248786424 | PO_1128122884621931319740440 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 1063842214615741884850804144553394309560521646848496662657064101145377480149406357560940698086057828899738347819591698249441953969827697335944582315149040 | CO_1063842214615741884850804 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"Peiyun Yi",
"Xinmin Lai",
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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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"Ti"
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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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| 2024-01-12T23:00:29 | 10640918834319492256136630605253204706590716238529893847433759397017898082971590055608842291191870483600270730492027277877716228598026711901998389726638856 | CO_1064091883431949225613663 | 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 | -1,457.177339 | null | 1.421094 | 5.457473 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:55:39 | 8302769354913986848313739202637126751906556584643826125341417467166977116114727343850150876545794173680149524882871522322295247084770281017553987130541039 | PO_8302769354913986848313739 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:30 | 10652949200960406084255624807100917207744932629856002304244692604321517581613727627034491433905534921644937978475851173092709575224291180519992651523788786 | CO_1065294920096040608425562 | 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 | -996.423926 | null | 1.81261 | 24.08011 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:44:12 | 8722479748891643329643665303186094459210336819803764625153233440369343240913041722642497266840247192601851313260548418906635242235389162145344336304657155 | PO_8722479748891643329643665 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_47"
]
| [
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| 2024-01-12T23:00:28 | 10671214231337553487208400164149507759487504722418009516940191447964916850088876606939850658916633397999103683846905436762874357896463291729347512047659792 | CO_1067121423133755348720840 | 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 | [
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| true | null | null | -1,551.558798 | null | 1.556193 | 5.752727 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:36:59 | 9687972813625642094534583915577250163724858325440730269639060157453266326742812438982298799959331243629371610563868779584906636105283541232019894761144013 | PO_9687972813625642094534583 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:28 | 10671567889158531202023315543245937977525036218621036745045985838809082682997501642207495142809322714802309219919009283563571388851493271348331938690302402 | CO_1067156788915853120202331 | 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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| 2024-01-12T23:00:29 | 10718883473373603186360165247123296211914974515474963892005645467336209245316810903812456786926879071622643966852930618218543756902235066491331133170340889 | CO_1071888347337360318636016 | 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 | -1,013.698114 | null | 1.446725 | 24.130213 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:13:57 | 1254290328050878710949630013940324055681270016337191059158100426275409531374025973019112664607879998676661861882077833972538743174342433704822679581829115 | PO_1254290328050878710949630 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:28 | 10760087583743961845487401213036128317386705699540507843642269143241506226238356826917734292421714574207455735757359745567754628481752337592421257494534942 | CO_1076008758374396184548740 | 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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| 2024-01-12T23:00:28 | 10922069252359058816249673348046360764294840125712060129364507506366711509371111258389721733673155515161194896495911421709800439116137723371394586559906301 | CO_1092206925235905881624967 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"Peiyun Yi",
"Xinmin Lai",
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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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| 2024-01-12T23:00:28 | 10923514463656773654220792750618631500529052273709714717552598477104105693353255157301692824762448900013363101310495234053317135113445857441238331054499071 | CO_1092351446365677365422079 | 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 | -1,235.394015 | null | 1.289909 | 8.512696 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:01:22 | 4914058701362811304572274724131828638336637633650800933740056862664343397755361830843541270330148813544690038506849145171007800008223986668362758010555607 | PO_4914058701362811304572274 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 10939808663231943035791305568606105524548338353624375316404083161934944466830365985237938136165486684308375306816043910622617673782037386668976672352635528 | CO_1093980866323194303579130 | 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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| 2024 | [
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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 | -989.473106 | null | 1.648376 | 23.207696 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:34:13 | 3708771075311363443766089189686649543870389154005710013563947738388150686369620801403798714934802023149064316569876127118495502303874444804510577740652604 | PO_3708771075311363443766089 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_46"
]
| [
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| 2024-01-12T23:00:28 | 1096447520748997570036083759662152393350842563038036833868980214640667848394598839968359769138757978916922916466077251505639761330531567821206223769658975 | CO_1096447520748997570036083 | 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 | [
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| true | null | null | -1,920.514672 | null | 2.863605 | 32.434771 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:02:04 | 8578325088989056576754386884204493848251034563299969561419803776039084334473927432552958670343403176050728896596750560319732787410080387319450480736364647 | PO_8578325088989056576754386 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_1131"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:30 | 11037993623298203618857583943514510420300496861177026110452088276278006665932315063320630734837695413880292635946496920409476523188034992366166019032373766 | CO_1103799362329820361885758 | 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
]
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| [
3
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| 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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| true | null | null | -1,905.337837 | null | 3.208936 | 60.205456 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:47:01 | 4905699906088612277239545103608702151672741131818675719759655340701763657639179093571855658175931382796022793074076043153174961259810896035212361953841351 | PO_4905699906088612277239545 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:30 | 11053147048064450693816569388714305368064498557883074863763812435071810242110619789155932325830714063192588945177615431006129602997772536669687757726610589 | CO_1105314704806445069381656 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
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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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"Ti"
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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 | -1,000.630288 | null | 1.248592 | 13.486834 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:14:24 | 5707686154818467236121940989012838261935928218881723052528036825304407245906881970656132254911572863435343345568722519360870307575932557445216898279984217 | PO_5707686154818467236121940 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_120"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:28 | 11085643342289234034839397332280308239869777830621878375245094365859683884336203590438294343801930563553163107206327165745550432065707100595913503835781878 | CO_1108564334228923403483939 | 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"
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| true | null | null | -1,909.614101 | null | 2.919308 | 34.220115 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:15:52 | 2999189385484771144499318867244963248178058693322543812551739004502984403995763570093164241639918265183480884063727380373117828650692067578112199952703832 | PO_2999189385484771144499318 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_1129"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:30 | 11086575013479292356743011182241027322866377457909991332241167270329660668059599296246627918499240076007986824197461518715261004949536142324899100172373565 | CO_1108657501347929235674301 | 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,
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1
]
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| [
3
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| 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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| true | null | null | -1,431.88078 | null | 1.543098 | 11.091791 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:23:38 | 8106434260472190498529045014716943630622222692902778909998792990366057869973724382979277440630985306999009193724808488113769958552325084446398617631664308 | PO_8106434260472190498529045 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:30 | 11196636258277899839343751068338444127214824805308952971618657621875900126632781279397438924370284612951294137510111521630641901556993355693788265101418531 | CO_1119663625827789983934375 | 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 | -1,516.143871 | null | 1.509774 | 7.116245 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:16:59 | 3000711832375304036673108553872720295398793201032272905481890467489670661883126820183084640286351856096208470041028014620152522552470419920905273004335627 | PO_3000711832375304036673108 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_627"
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| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:30 | 11242741573894914160140393614105805759753212814446819556740485426056868599173791759175708370749477746088418120778267859724162412041996916994521484724693717 | CO_1124274157389491416014039 | 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 | [
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| true | null | null | -1,917.201318 | null | 1.937581 | 20.973458 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:51:53 | 9711407128133000461416888236779691034095353635361969649594139176167061827937074942112237989011789883309044109486873844317440733831911176972260885836635525 | PO_9711407128133000461416888 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_999"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:29 | 1127651039374548813347174937253097040368202110002468494110391847963891006897964396898719562843357423033604861565341766798794109926632556575314545271819876 | CO_1127651039374548813347174 | 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 |
C51Ti144 | C17Ti48 | A48B17 | [
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| 2024-01-12T23:00:30 | 11387953879507520256826096264820673571749186171322939247246135116216283295357694723540160076515179118584668205506902777154312269098795470747019584426626599 | CO_1138795387950752025682609 | 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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| 2024-01-12T23:00:29 | 1147362836282233137408847610106838886922637168209387096729693068604228313859947799253909558812007163310127094872856425308985710543801573052459059071270858 | CO_1147362836282233137408847 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| 2024-01-12T23:00:29 | 11544188198476845807385422072872885087115028856355843338632502747924541324272020256510756968226762281710477139319617851671050957070333390123200449434317224 | CO_1154418819847684580738542 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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| 2024-01-12T23:00:28 | 11550081689797825728929319716167109347152822873325709092977904211104066151130915154689443162769494619008508629763486460610624202156765023281688309521410406 | CO_1155008168979782572892931 | 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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| 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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| 2024-01-12T23:00:30 | 11699976703272589972577642600721013271750672199936222516372600588332711317955693883394322343627985525128773416433257600174336666595592737615075957302967 | CO_1169997670327258997257764 | 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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| 2024-01-12T23:00:29 | 11763399620968764807225042551541615735383008716394080918261947539366866734567820135406592938461696045170146007550690060539074704077056201753656549185218913 | CO_1176339962096876480722504 | 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 | -1,643.300411 | null | 3.897727 | 139.554024 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:59:04 | 10573581077956156748735632474231576430781490226813076543469904011758603748705379271814757008160469298595913271512756142211029214092152833518463384627943297 | PO_1057358107795615674873563 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:28 | 11792834723122675492240429516108832604617419367065385990774418021930058770447748155916470451431087518350621191741898072889382672876176093577164899383064554 | CO_1179283472312267549224042 | 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 | -1,806.033356 | null | 1.577412 | 14.28183 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:28:52 | 10132320686720728059955794785360094845637856342737217522074532210679021220782465295184742347163478606594229863611924087587255475522182841986040443248963612 | PO_1013232068672072805995579 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:29 | 11823320518327584048286643920948333827070580708936893648396358726884731240533211854942341155839889226644657130243962078068214317323187826697900671730140210 | CO_1182332051832758404828664 | 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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| 2024-01-12T23:00:29 | 1183948897887241488591953213213072017136805352740812807916113464827947240171656190210579312754737875335116278423013936136927748045312762033145563501221491 | CO_1183948897887241488591953 | 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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| true | null | null | -1,021.910436 | null | 0.924807 | 3.005309 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:27:25 | 3111671617476036253800467605657778876185438611543803951970732151875485353049153823231368467762292133793785678880742236529314438027592032764563569421802708 | PO_3111671617476036253800467 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:28 | 11846057225360824319425548540650264494185595681776015703599216810409025026310827360741765761867065574613159612938468004090091510709288293610842556135510679 | CO_1184605722536082431942554 | 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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| 2024-01-12T23:00:29 | 11851277312839712083140770674823415562541629894051533200780517128637775142560664065517525696853869753074194906689249044813697147894571248491648275501641686 | CO_1185127731283971208314077 | 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 | -1,085.19065 | null | 0.965819 | 3.444974 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:13:23 | 5211416814362638361121540499572960749400846574338210061948777169792821725542033831861101148687603517789267080667932978741754624472294172854215900577124672 | PO_5211416814362638361121540 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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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 | -1,723.260331 | null | 2.358329 | 55.902654 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:18:22 | 6545769470611422298543667026686694253795651760545404626564774718716675411572501141886645766712162618458300355036214732818539436379516570049669089525232390 | PO_6545769470611422298543667 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:28 | 11888955252891555075798694941374641023591931893764139209487784489101286931690413100387022206739289147324888730061635288702244669668170388100112472009985082 | CO_1188895525289155507579869 | 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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| 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 | 11889918571261853693271180608922715694707979825422061474480768248113448753122550057828897609556234038143090868184859982249501673647335556223060640884033818 | CO_1188991857126185369327118 | 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 | 11912686860703295364696064873192824377394307455650899373765536813584010273585133407817396553455131392146602942666415398778315604235865841302106401053832809 | CO_1191268686070329536469606 | 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 | 11923129625435938637687741153219290173030681567911096135746642171978328165158480231311892952359179756758064598467059864626255695863328446407474500684691162 | CO_1192312962543593863768774 | 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 | -1,018.043842 | null | 1.159118 | 14.166259 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:11:55 | 8908295797522071879812163146905449136552154595664784412488935090355724098302397044706794367829075557873274781057926661746027110186031242200191535196362844 | PO_8908295797522071879812163 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:28 | 12089387168977332323949123686386897500464793962121901796057525557398666428995037716896572554703420573600000275993066049469196007624230577400390445300776979 | CO_1208938716897733232394912 | 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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| 2024-01-12T23:00:28 | 12119765256403582231920403195253562476737433318559922181170645561963190449170447385881629590447829389881285963373311428412162814769590948065942517056284000 | CO_1211976525640358223192040 | 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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| 2024-01-12T23:00:30 | 12222994426718437283619175014060183696927866901637018346447629002151104105378233791191496802845270644371277925251059271929826822762411066189048947587189335 | CO_1222299442671843728361917 | 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 | 12231425045775349251006074655461581016541297124757900366490592357341498015945247807586018963374860592756059385639876757140556864706359861606738516096688274 | CO_1223142504577534925100607 | 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 | -1,829.221194 | null | 1.482699 | 14.041391 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:42:22 | 8991413020910613150644728166656348343861362463731608810142627683744004052549123023276132499340891853326519026485288456636398375537968103821313873729919980 | PO_8991413020910613150644728 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_877"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:29 | 12256196688378714389278106926804434773107538956145290181521211996803502720005772231777381817299222132994449800012957651759211437755366617807177569931015715 | CO_1225619668837871438927810 | 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
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| 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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| 2024-01-12T23:00:28 | 12263379437851989634131209145696297172507607939103398209083486703674567032267384505662405364308704977111860688875566889029809708303466351158697645449918480 | CO_1226337943785198963413120 | 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 | -1,721.936778 | null | 2.257322 | 28.891774 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:16:41 | 2315407371169954650371088542216286538901816516980958176700311367720744946838890557341550796117657217460082352404806540899098129765493226044230034114518047 | PO_2315407371169954650371088 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:28 | 12385782631896972501178790949843862574877377309518856495295387888663342036198746207335592697263344193861696516806479079196369218874475716075058412591302509 | CO_1238578263189697250117879 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
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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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"Ti"
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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 | -1,952.167908 | null | 1.804639 | 9.138985 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:22:42 | 5458615070938308086072292741729868804402586368171663035037815755567443116972039434524213053443448087662500441946113558272878432657914131030504111969241637 | PO_5458615070938308086072292 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:30 | 12462953392930044072430622049362295071088578711568236867780880800594652123455196562981177381970558314408630072331086393809224747648080048683429202733112802 | CO_1246295339293004407243062 | 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 | -1,871.857715 | null | 1.708049 | 9.866801 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:46:35 | 2371337556716643570539273536803930317588947917562470312814281993846564764450150452302281089759970329042976276140134914256999248798103611390678922641621496 | PO_2371337556716643570539273 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:29 | 1252247774453668516177196781906525783218828372706499365843443236414653981450074044726017444199041852831912261951518525194895500442051763862265545335060843 | CO_1252247774453668516177196 | 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 | -1,959.568994 | null | 1.847176 | 11.808334 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:12:03 | 5776749250610188635292432070900373590014874136193252075699408705832208269718275845263574056500640102423877303085932438648793460317018626892111643355762105 | PO_5776749250610188635292432 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:30 | 12635216094680428164784785865367205877137678394538700082007242262883374583630936047337314316804537885877282552304466749426136535990066735955584206090239205 | CO_1263521609468042816478478 | 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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| 2024-01-12T23:00:28 | 12641919259292401546625695063981380251107172737584964140863473942470489624892918104379662230312599732432023503919893792258003224577883677223109723437486606 | CO_1264191925929240154662569 | 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 | 12673486597593690719080546598093375250625433449430718253342168311152526213610861405933661752376083330924948914787177041135726087067612160800004362803843637 | CO_1267348659759369071908054 | 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 | 12758257710056602888187057368836379378987392140492459898979324929013556710447994763058922964300896033957344015148166848338788715567587098832820128256373651 | CO_1275825771005660288818705 | 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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| 2024-01-12T23:00:30 | 12765276641004264057361441791697814861973234272534307398106699654984854119590310687960666917019064708951067830688177119588431363856998260358456507579746292 | CO_1276527664100426405736144 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"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 | [
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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 | -1,950.438943 | null | 3.27389 | 48.181044 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:03:19 | 4276758602266413198891408749188673180357967562644939235451996846616733624093617624262181756740378197762675014418145123771204299183900206621790794036376391 | PO_4276758602266413198891408 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_1089"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:30 | 12800169850819441748112728412397686751299596213503015270785093884726209670178494751501029731019343839800724904053029305790310513777184007859961050085603768 | CO_1280016985081944174811272 | 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 | [
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| [
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| 2024 | [
0.27399898319185323,
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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 | -1,406.171765 | null | 1.337445 | 5.87867 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:48:42 | 12349020866361061617231919694936926700721426038581859557234352626433154432516061094149499843539415314713611414052563770710470320542445174542895387453111074 | PO_1234902086636106161723191 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:30 | 12889713542730805287876448750869142782279137681691596001281363683805787667171920242723438326956432349924343009412020124611065240824246388404269985358233641 | CO_1288971354273080528787644 | 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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"Ti"
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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 | -1,283.171096 | null | 1.513627 | 10.701013 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:24:25 | 8857595830652720732909093868685414651502112936078426467635456304324538651749060889352894191103249380821469843556300339382515806301991988368221983880214954 | PO_8857595830652720732909093 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 12920695520832210950945245694064897189549393799161336596313407629604311423041059373093634400520396520291443094130971662278855668580850077409439327510195989 | CO_1292069552083221095094524 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
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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. | [
"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 | [
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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 | -2,052.007663 | null | 1.735203 | 10.685745 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:27:52 | 11941369404719664366528943097126996770821177083218097951021380406359142092061375926671565688523040443197970105103772281974935293699734371560362553338753834 | PO_1194136940471966436652894 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
"C_G_M_-_M_L_P_-_T_i_-_C_Training_Dataset_deposition__default_1216"
]
| [
"DS_8frq3jczb0dt_0"
]
| 2024-01-12T23:00:30 | 13000596674878644047042145256609378482998509884191135571394692917601206571024182752833791974474080231442896172190285258179091379313779670857955713755847901 | CO_1300059667487864404704214 | 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
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| 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 |
C82Ti144 | C41Ti72 | A72B41 | [
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| true | null | null | -1,838.074811 | null | 1.667164 | 18.182836 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:33:45 | 13062951967526305649448271106443870941897091081057798872256209671800338119559544226508875490020799226944589045589069350066855820231569611448406729173287312 | PO_1306295196752630564944827 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 13014796164155853404774195247566781459354040264075420842607303626961778267887190810408466246493075876881660741827084234590925869878122763412025463421563447 | CO_1301479616415585340477419 | 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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| 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 | -1,156.113813 | null | 1.092743 | 4.979351 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:56:55 | 5678415938880780154406607229783015038785879481476225573921979470050380180771144605591194251984742511452964058307885530245230576695726467018439933664669443 | PO_5678415938880780154406607 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 1307243204025235128267483454351332293440560881715469251463672390914372821663104067463098405521230712084469150361504088601781500160478580662783888166520249 | CO_1307243204025235128267483 | 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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| 2024 | [
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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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| 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 | -1,448.49254 | null | 1.368519 | 7.245461 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:54:29 | 4558885385453617892952482330611066158037813072981259603439759489375557469638307533402343936532727065297279356382338573348836336575159041839873115099353062 | PO_4558885385453617892952482 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:30 | 13156070502016999482605681187347381721015608945773611161734122828028915226857564014125484751182132876701191440659090901439261775801940121843479683162699194 | CO_1315607050201699948260568 | 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 | 13172545258510839050001614885694242905257647546200798713508232410251446907444496212039659467003904396574086115745238435262266462135420031957152205605929065 | CO_1317254525851083905000161 | 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 | 1322437745390757594964530736082270831853663701897234267449124878142666639327921912656427728860984222014455056158866742815942193763517632478329655315261093 | CO_1322437745390757594964530 | 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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| 2024-01-12T23:00:29 | 1326999146349018664921428310862236757517092564095706358722152242823906099974227352894754534048914010884370279559936448400137189861318693418641937301466759 | CO_1326999146349018664921428 | 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 | -1,546.779105 | null | 1.362882 | 6.677771 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:21:22 | 343985797273095936746281217828727992929080678171141824929297567775867248224077427614085102919313761348281725271581861330062415754909305220615451557644224 | PO_3439857972730959367462812 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:30 | 13361996439215892754520660362358294775314985455697006860881820230562086220830633810983985801701573293142400889500561916408585293175463973629151326495252082 | CO_1336199643921589275452066 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
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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. | [
"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 | [
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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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| 2024-01-12T23:00:29 | 1358152016813377933043749710346920843408827818762708594051877489421903075977517944395295307793558605871541400615509107199583953860926832036820870433625490 | CO_1358152016813377933043749 | 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 | -1,861.719621 | null | 1.491267 | 12.344099 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:40:59 | 1140628841205040269962081159769844641637637160115654459734836411073487320407584636653882491636260102708669670810303410855206141659004616699641256089587704 | PO_1140628841205040269962081 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 1406313166353056946605039254619062955464731208676548939869338758587637839268851663086584609063070597297617150578675508287049639989280922530093418377809547 | CO_1406313166353056946605039 | 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 | -1,473.087414 | null | 1.519668 | 22.064341 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:14:54 | 791763737496881161561845830299844548934027005095511325147041272475904693403870221501686713134997155699366496249822626921517181601823659344038876789072683 | PO_7917637374968811615618458 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:30 | 141270061183933637728404107191291389757769381566335988885011296456055983149368976573720993971664729352293319951790376787444273060452651455369498159570059 | CO_1412700611839336377284041 | 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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"Ti"
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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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| true | null | null | -1,843.419166 | null | 2.596218 | 26.227075 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:22:15 | 3574640287617732709980069367896028636776295247711273376087620576857341001788034564802027968705734828648128237149861029509582343874551943608842852962476820 | PO_3574640287617732709980069 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:29 | 1419835518206119694995960474857894758507411937613149767616193167955211159401265796803960431162918492425615863974168376608049687408740927376552593480690808 | CO_1419835518206119694995960 | 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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| 2024-01-12T23:00:29 | 1497516197846046751722778292994525583812043562286616617623562162038297381266029530010402299072855811407570747929279964612155125933456756097812482359709716 | CO_1497516197846046751722778 | 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 | -1,167.360527 | null | 1.164299 | 5.335642 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:13:38 | 6835789641217196060760136730828041520417213563424283363289577717606496813634391612230343551264477992260879331660052259664829593247534792751922891642134671 | PO_6835789641217196060760136 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| 2024-01-12T23:00:29 | 1515637192395615545482883573187822599962878631904470009865778769118606406815358328816286945871673179106622808825056815142660395785960432322040268506557154 | CO_1515637192395615545482883 | 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 | -1,475.802707 | null | 1.413629 | 5.166362 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:10:09 | 6316765715650978618699077334448667466021039833167221994309135092692035044195030723451973548347594092744214805886144268680653097671271293152735329689927524 | PO_6316765715650978618699077 | {"config_type": "default", "hash": "1404919777827893392269834943670411845301261407866846710153021606405314199411070807160658984221877463606755954368807568728599557946099287677348404211930695", "id": "MD_1404919777827893392269834"} | MD_1404919777827893392269834 | null | [
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| [
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| 2024-01-12T23:00:30 | 1555163818718193078208915578035268568814912181901020181089249737382746218916544862975757804416521732500795871122767907194915407901381666288113331442889439 | CO_1555163818718193078208915 | CGM-MLP_natcomm2023_Ti-C_deposition | [
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"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
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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. | [
"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 | [
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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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| 2024-01-12T23:00:29 | 1605483423355149587527958031827665907993308839348516529966946386014471937500722149620751895886981588744680212900232538368283412993030949342514198342558032 | CO_1605483423355149587527958 | 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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| 2024-01-12T23:00:28 | 1674965342881960947957017849724629238679227763477909771029818102400689963845637796132855080392590278795499006765981661867844407231677032842097902164549573 | CO_1674965342881960947957017 | 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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| 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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| 2024-01-12T23:00:28 | 1715782163777962700847141447501915883851185185626086785638643897368636631441420470972157777271136304736076222916635629116366675933361820649482194086889379 | CO_1715782163777962700847141 | 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 | 1742743668521819065553575743581005439007450518924870567411466792103099638505568972177552094169943383418604382823451896686326644868194074905231524986835291 | CO_1742743668521819065553575 | 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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| 2024-01-12T23:00:30 | 1754684314493817892940961270413806127147855510697723938122161866410659284581256252905655211924415353364830479282433954367151636474306517197528824554222209 | CO_1754684314493817892940961 | 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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