Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
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
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Ag6Au26 | Ag3Au13 | A13B3 | [
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.1875,
0.8125
]
| 2 | 32 | [
[
8.332073211669922,
0,
0
],
[
-0.15402546525001526,
8.561789512634277,
0
],
[
-0.12094350904226303,
-0.11805619299411774,
8.238435745239258
]
]
| [
[
2.082289934158325,
4.119219779968262,
2.0053000450134277
],
[
4.244949817657471,
4.548600196838379,
8.086589813232422
],
[
7.966169834136963,
4.188039779663086,
0.05116000026464462
],
[
2.188620090484619,
1.9208699464797974,
4.401820182800293
],
[
6.116409778594971,
2.1238200664520264,
4.199580192565918
],
[
-0.17157000303268433,
6.50875997543335,
6.23544979095459
],
[
3.907789945602417,
3.952209949493408,
4.406400203704834
],
[
2.1107900142669678,
2.158750057220459,
0.04960000142455101
],
[
-0.06797999888658524,
2.069309949874878,
2.068120002746582
],
[
8.072139739990234,
2.256999969482422,
6.101970195770264
],
[
1.6880300045013428,
6.6999101638793945,
4.030920028686523
],
[
4.028689861297607,
2.004699945449829,
2.158139944076538
],
[
2.1504299640655518,
0.05607999861240387,
1.9961999654769897
],
[
6.188300132751465,
6.355030059814453,
8.229399681091309
],
[
0.00872000027447939,
4.336440086364746,
4.043700218200684
],
[
5.9417500495910645,
8.366999626159668,
6.09158992767334
],
[
1.7481600046157837,
6.116000175476074,
8.173330307006836
],
[
3.860219955444336,
6.257820129394531,
2.0867199897766113
],
[
0.006020000204443932,
6.301499843597412,
1.9032000303268433
],
[
1.9564100503921509,
8.42294979095459,
6.204500198364258
],
[
6.274799823760986,
-0.018699999898672104,
2.125230073928833
],
[
6.314789772033691,
6.406919956207275,
3.84089994430542
],
[
-0.03928999975323677,
0.12001000344753265,
4.100379943847656
],
[
5.85561990737915,
2.1257901191711426,
0.15349000692367554
],
[
1.8607100248336792,
4.374460220336914,
6.318689823150635
],
[
3.9898300170898438,
8.384900093078613,
4.160580158233643
],
[
3.8985300064086914,
2.065850019454956,
6.507199764251709
],
[
5.977960109710693,
4.011449813842773,
2.0027999877929688
],
[
4.056600093841553,
8.32645034790039,
0.13343000411987305
],
[
-0.058720000088214874,
-0.06498000025749207,
8.087120056152344
],
[
4.007269859313965,
6.250460147857666,
6.042369842529297
],
[
6.244510173797607,
4.4374799728393555,
5.9680399894714355
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9860514390110319217749563191013606268207713072625240293871297535481063166428658768150590354316097930250024467815629667387640476852562979760530565537254235 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.19363358036729922,
0.05226683410341838,
0.2818462527255849
],
[
-0.6435147783768851,
-1.047129192122848,
0.18260901928377019
],
[
0.5595741079007868,
-0.33557894318628045,
-0.12697382757400955
],
[
-1.0436601458729189,
0.083449108644553,
-0.6962182896672304
],
[
-0.21252968750310336,
-0.19426685636365992,
-0.15115403266793612
],
[
-0.07905217799786839,
-0.3588024939166072,
-0.7346170183840892
],
[
0.3821614923669288,
0.6654925897239488,
-0.6947724059335474
],
[
-1.165836388682787,
0.008700546024568788,
0.24301438966029706
],
[
0.19906497510328364,
0.2421033384912127,
-0.16149756956083955
],
[
0.3891125512911545,
-0.24499820301782288,
0.3907771248528464
],
[
0.5724885625562145,
-0.889762705185849,
0.09595560582006651
],
[
-0.07207821259581187,
0.2806423700923624,
0.603126932376759
],
[
-0.674532242738143,
-0.2161210374256226,
-0.05322106912069018
],
[
0.09818875384482514,
0.6661171511879885,
0.20753149890183922
],
[
0.12222395985584697,
-0.28150848432395853,
-0.0978776013300903
],
[
0.25363027013323736,
0.394812221741242,
0.31565191677307164
],
[
0.4653549754941694,
1.1109884765755,
1.1675918916051569
],
[
0.3111926612680632,
0.028475102540877623,
0.4612623066355478
],
[
-0.2721732103857523,
0.056770985161699525,
0.10482733112213463
],
[
-0.046262169786557124,
-0.1561794556300258,
0.5916565749697225
],
[
-0.08790951360713953,
0.10625896267527202,
-0.3229991758189761
],
[
-0.42114961303343657,
-0.3349941759148484,
0.17029547894432306
],
[
-0.256924756440767,
0.3279533514358766,
0.3407702989257765
],
[
1.2438502702658976,
-0.7188846195616915,
-0.5946904261854645
],
[
-0.23207248550954407,
-1.3524156186844176,
-1.0731058990901956
],
[
0.20753659360152513,
0.056138551817359314,
-0.3337712805357921
],
[
0.7361929558254597,
-0.012427179502695278,
-0.8279800417911055
],
[
0.12395293236239177,
1.0289853381209142,
1.2163696653658902
],
[
0.1406583770310617,
-0.06609132843209516,
-0.4520694197721695
],
[
-0.12962074548743513,
0.6479910737516644,
0.4065981480827163
],
[
-0.10689815984067934,
0.5576546873197143,
-0.44320731189561363
],
[
-0.16733540676193615,
-0.10563841614795536,
-0.015730113524321347
]
]
| null | [
[
-13.084420824818228,
2.6015116684632753,
1.2488801226982256
],
[
2.6015116684632753,
-13.127204194621157,
2.5951308757328473
],
[
1.2488801226982256,
2.5951308757328473,
-10.509231060044165
]
]
| true | null | null | -117.645069 | null | 0.782667 | 1.741965 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:12:03 | 8648016581890505824394405340480202559943547016301968177662175777878735450121075877355190301214481454772849729909538968778677287881868453880501793756304463 | PO_8648016581890505824394405 | null | null | null | [
"data.044_set.000_12"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:21 | 1000101322693776324337829910510580333447134051339794931130023264862503415831383797448642443362110487832402848485868388283501700135558938161770971047422658 | CO_1000101322693776324337829 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag10Au6 | Ag5Au3 | A5B3 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.625,
0.375
]
| 2 | 16 | [
[
7.501982688903809,
0,
0
],
[
0.07011846452951431,
7.173893451690674,
0
],
[
-0.19401638209819794,
-0.06961401551961899,
7.518754959106445
]
]
| [
[
1.843559980392456,
1.7834899425506592,
1.874150037765503
],
[
3.680619955062866,
3.561800003051758,
3.762929916381836
],
[
3.7578799724578857,
0.007780000101774931,
0.001069999998435378
],
[
5.488870143890381,
1.7438000440597534,
5.645090103149414
],
[
-0.05567999929189682,
3.5525600910186768,
3.765000104904175
],
[
1.7844799757003784,
5.329730033874512,
5.637239933013916
],
[
7.532959938049316,
3.5694100856781006,
0.002899999963119626
],
[
1.7392200231552124,
1.7454299926757812,
5.647240161895752
],
[
3.7875399589538574,
3.597670078277588,
0.010490000247955322
],
[
3.715179920196533,
7.128399848937988,
3.7478599548339844
],
[
5.595240116119385,
1.7759900093078613,
1.8764300346374512
],
[
5.6301798820495605,
5.352029800415039,
1.86899995803833
],
[
1.8832199573516846,
5.357019901275635,
1.894819974899292
],
[
5.529630184173584,
5.325729846954346,
5.625699996948242
],
[
7.5666399002075195,
7.168179988861084,
0.010449999943375587
],
[
-0.08753000199794769,
-0.029810000211000443,
3.7525599002838135
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4247451426301245979841247041957986187875224737059911482645094554608959735119945037031026339856085720570597020381772854588012764811124155015504673347213596 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.080826637789742,
-0.07362477023627077,
-0.009203942585285244
],
[
0.06956182323071539,
0.07497173906021296,
-0.06701878475474034
],
[
0.0950045367344831,
-0.048621497664105964,
0.06768035972477407
],
[
0.07094785147435778,
-0.08202248510919233,
0.0018891899189405004
],
[
-0.07925263288454727,
0.06898678387954799,
-0.06701708887165758
],
[
-0.09311732712908025,
0.06750518521626454,
-0.00596193222046788
],
[
-0.06020406285823549,
0.08343199984085913,
0.05997234443255026
],
[
-0.0803081437914239,
-0.07435095837251941,
-0.013331581434859291
],
[
0.07377738309110995,
0.058004923465050276,
0.09635616671890386
],
[
0.07568232658903745,
-0.07098078396088969,
-0.05434275632506466
],
[
0.01545277000778101,
-0.04036717143088572,
0.001528621584058434
],
[
0.036417091665934216,
0.025018494771933564,
0.0002647498978198921
],
[
-0.04241261560106081,
0.006728658079105731,
0.0021212702382932104
],
[
0.011369391863139997,
0.005824703858565372,
0.009243597058764205
],
[
-0.004269062931833205,
-0.0031387457878168656,
0.027383029733906633
],
[
-0.008102678901532413,
0.0036019205851014376,
-0.049399241925366245
]
]
| null | [
[
-35.11739080082363,
0.055386967592569794,
-0.11858037173299663
],
[
0.055386967592569794,
-34.607379617192315,
-0.05713641787710849
],
[
-0.11858037173299663,
-0.05713641787710849,
-34.927116275328295
]
]
| true | null | null | -46.786515 | null | 0.088242 | 0.134507 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:14:20 | 8502546429357951603198876705348690860836055144071625152602000239239880142131727188079690406373074604821818520856878511234141536202532367097992072780756796 | PO_8502546429357951603198876 | null | null | null | [
"deepmd_set.000_124"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:20 | 1000296907725463651258976683689216356778703777042452118466864318472295420086855639755246056095162660995733315097824010776591383304492542543936941754564759 | CO_1000296907725463651258976 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Au32 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 32 | [
[
6.969229221343994,
0,
0
],
[
0.06941056996583939,
7.000439643859863,
0
],
[
0.17771494388580322,
-0.0849558562040329,
7.1438398361206055
]
]
| [
[
0.15127000212669373,
1.6879700422286987,
5.356810092926025
],
[
1.9113800525665283,
3.4384400844573975,
5.358870029449463
],
[
3.5757699012756348,
5.227550029754639,
1.791409969329834
],
[
1.88864004611969,
5.2098798751831055,
3.5673699378967285
],
[
1.8200900554656982,
3.4814798831939697,
1.7882000207901
],
[
1.9356000423431396,
6.936160087585449,
5.361120223999023
],
[
7.056859970092773,
-0.03863999992609024,
3.577660083770752
],
[
5.361700057983398,
-0.060180000960826874,
5.35830020904541
],
[
0.21626000106334686,
3.4161899089813232,
7.139949798583984
],
[
1.7895100116729736,
5.248589992523193,
0.0036299999337643385
],
[
7.062349796295166,
5.232619762420654,
1.7898000478744507
],
[
0.06486000120639801,
1.7336599826812744,
1.7884299755096436
],
[
5.2445597648620605,
1.7447099685668945,
0.001979999942705035
],
[
3.572770118713379,
-0.041450001299381256,
3.5725700855255127
],
[
5.279819965362549,
5.250649929046631,
0.001820000004954636
],
[
3.603640079498291,
3.45169997215271,
3.577080011367798
],
[
5.311460018157959,
3.4706499576568604,
1.7872799634933472
],
[
3.6318600177764893,
1.6908700466156006,
5.3513898849487305
],
[
3.677680015563965,
5.182569980621338,
5.3590898513793945
],
[
3.5385100841522217,
1.734760046005249,
1.7900700569152832
],
[
7.154150009155273,
5.18317985534668,
5.358230113983154
],
[
1.8590799570083618,
6.977260112762451,
1.796030044555664
],
[
1.7579200267791748,
1.7496700286865234,
0.0016799999866634607
],
[
5.393899917602539,
3.4374499320983887,
5.359930038452148
],
[
3.5212299823760986,
3.499119997024536,
0.0002300000051036477
],
[
5.364659786224365,
5.2109599113464355,
3.5694000720977783
],
[
1.849679946899414,
1.709689974784851,
3.57177996635437
],
[
5.268310070037842,
-0.014109999872744083,
1.7837599515914917
],
[
7.089540004730225,
3.4673099517822266,
3.5694499015808105
],
[
3.657910108566284,
-0.07970999926328659,
7.1384501457214355
],
[
5.337820053100586,
1.7027499675750732,
3.566970109939575
],
[
7.21314001083374,
6.913539886474609,
7.136919975280762
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8219606446587909012873218209790190386584415658100043472060627483156570186337594916040604871605451416574339573530026669544997021908440345423884703337237729 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.063267240165784,
0.2779963238440371,
-0.018516091828676504
],
[
-0.09201437633189663,
0.06680704366122671,
-0.0450388368765335
],
[
0.5445945963597432,
-0.06528028924016861,
-0.43114896667333974
],
[
-0.2622238312058471,
-0.03272813544214849,
0.5252570100625745
],
[
-0.06786417706280437,
0.01468141256374027,
-0.13833380708750315
],
[
0.5507978810322524,
-0.1685319517881564,
-0.1980476986071837
],
[
0.09607905584656039,
-0.25711797255694563,
-0.2454867960668029
],
[
-0.20999258137699145,
-0.11365035754298843,
-0.03937857630760629
],
[
-0.2537110091022318,
-0.07948560861423855,
0.2147231264235297
],
[
0.3328429164427517,
0.178160977713214,
-0.06621722123716697
],
[
-0.03162890729524917,
0.11849139237286047,
-0.17593373083813416
],
[
0.1611848589250273,
-0.36791844287974307,
-0.20405179770349144
],
[
-0.06670929168840256,
0.30013694187626727,
-0.09524760744579033
],
[
0.05048695885401193,
0.025912668449973895,
0.23857710388961642
],
[
-0.17711836952941867,
0.007890726208781474,
0.22801117226701212
],
[
0.43089922040186196,
0.28293696607651664,
-0.24169268856481782
],
[
-0.3764638815553496,
0.41005463376638157,
-0.08496837077642881
],
[
0.14181013854912,
-0.2781727820682325,
0.271444910694622
],
[
-0.434262930175929,
0.35756716438386693,
0.07662554789855842
],
[
0.2641304488038729,
-0.19288058644519612,
-0.27045721992545
],
[
-0.03844366248005587,
0.07851828639913339,
-0.18962759731916215
],
[
-0.2844355337542434,
0.15716282113579297,
-0.516089238727275
],
[
0.02080579376129315,
-0.024966352229803375,
0.0002679039174124515
],
[
0.14819856305643325,
-0.2555288188542512,
-0.13957169920810514
],
[
-0.04062771019074275,
0.021550970244588984,
0.14748046906420778
],
[
-0.049532703523881,
-0.05984484956977016,
-0.007353752883168797
],
[
-0.35086650208464354,
-0.005152522375902037,
0.16553570753385755
],
[
-0.02214193916462575,
-0.261654291238238,
-0.05044935879987068
],
[
0.14209396606260466,
-0.28377836110511956,
0.24263816537980204
],
[
-0.021778849157836802,
-0.26760178867050005,
0.19670616361925247
],
[
-0.19805300464299952,
0.3164842179932814,
0.29451718110545555
],
[
0.15725211014856244,
0.09987054151264489,
0.5558855739912346
]
]
| null | [
[
588.3616880647074,
-8.589181319333392,
-19.42824354540977
],
[
-8.589181319333392,
585.2472082148213,
7.90116613215293
],
[
-19.42824354540977,
7.90116613215293,
576.9764383229492
]
]
| true | null | null | -20.704253 | null | 0.365999 | 0.697663 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:30:19 | 951354366343306991480323666221097590371494316214215791953411993769835502245218342989700383216564210734566148844742216420107633025696696995483891328813127 | PO_9513543663433069914803236 | null | null | null | [
"deepmd_set.000_181"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 10005110672958903659610279659972262242726040839911960858318241949797188641421128623182059960662619557677475025030055437304833672107521322842230391122584388 | CO_1000511067295890365961027 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.782231569290161,
0,
0
],
[
1.410738468170166,
2.4126498699188232,
0
],
[
0.12577897310256958,
0.12953609228134155,
11.68371868133545
]
]
| [
[
1.4836599826812744,
0.9407600164413452,
10.425200462341309
],
[
1.5550600290298462,
2.431999921798706,
4.569690227508545
],
[
1.4438999891281128,
0.8543699979782104,
6.633669853210449
],
[
1.445989966392517,
0.8158400058746338,
2.6061201095581055
],
[
2.765749931335449,
0.011699999682605267,
0.7514899969100952
],
[
2.831939935684204,
0.13718000054359436,
8.581040382385254
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5979369733362067695939932681891584150585242664838375922022672993353367534898973207428673182420546830532141077478883779649222922771495256868105544887454077 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.2670908934102692,
0.03723897459393853,
3.882783499216284
],
[
-0.5775330744462857,
-0.043433566690056984,
1.9407066527624863
],
[
0.16859431704898442,
0.3031166611981878,
-2.313765312078535
],
[
-0.15445269428776792,
0.15367022023120558,
2.711566289379656
],
[
0.462633011635278,
-0.07864309170321127,
-3.6117797677184402
],
[
0.3678483201810997,
-0.37194920135535375,
-2.609511242352163
]
]
| null | [
[
45.65653113096558,
-0.17347784060630211,
-1.9841759794975835
],
[
-0.17347784060630211,
44.63937102371802,
-0.9724716298628091
],
[
-1.9841759794975835,
-0.9724716298628091,
73.33217973777147
]
]
| true | null | null | -15.526342 | null | 2.880152 | 3.892137 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:12:56 | 11858067562391605249569147915523809554388793479375102821627430229801873884675547342266016778707505242906917285536236794150130572323464798529929436083458111 | PO_1185806756239160524956914 | null | null | null | [
"data.037_set.000_12"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 10006751398668377605974452959180767763596117664023373462889918525527009158832575962066619532389182034396497691525003913339320759600896965964014682597223296 | CO_1000675139866837760597445 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag10Au6 | Ag5Au3 | A5B3 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.625,
0.375
]
| 2 | 16 | [
[
5.027095317840576,
0,
0
],
[
2.621584415435791,
4.554183483123779,
0
],
[
-0.0852380245923996,
-0.15648750960826874,
8.220230102539062
]
]
| [
[
1.2514599561691284,
2.0786800384521484,
8.207489967346191
],
[
5.035409927368164,
2.9563798904418945,
6.182129859924316
],
[
3.7182700634002686,
0.6320800185203552,
6.151750087738037
],
[
5.050739765167236,
4.355710029602051,
8.201459884643555
],
[
1.2499799728393555,
0.7349600195884705,
2.073359966278076
],
[
5.103169918060303,
4.4650797843933105,
4.105579853057861
],
[
2.511970043182373,
2.919790029525757,
6.177730083465576
],
[
2.6121199131011963,
4.460269927978516,
4.129590034484863
],
[
2.5387299060821533,
3.03656005859375,
2.0683400630950928
],
[
1.2224700450897217,
0.6555100083351135,
6.134270191192627
],
[
1.2714300155639648,
2.202620029449463,
4.118110179901123
],
[
3.776439905166626,
0.6962900161743164,
2.0798399448394775
],
[
3.7240800857543945,
2.13316011428833,
8.194109916687012
],
[
5.027390003204346,
0.011219999752938747,
0.004670000169426203
],
[
3.7606101036071777,
2.203629970550537,
4.110980033874512
],
[
5.091740131378174,
2.9818599224090576,
2.043750047683716
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1725614586320940630142712799773275975637740778280082030273633732881764458796556874160331180183982057813871800812316370223604336633118806826902001080440197 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.3376482742686411,
-0.03400139851035326,
-0.10793863980350941
],
[
-0.14076807001901936,
-0.4606194918782019,
-0.41630111228929023
],
[
0.24058961819233107,
0.4556068707488494,
-0.12157675609942016
],
[
0.18553706398424002,
0.6242348310345737,
0.2588831048081746
],
[
0.8603554546785399,
-0.37427469698948923,
-0.45509346992791794
],
[
0.14425067771756522,
-0.13269198410264532,
0.501078760120235
],
[
-0.10544666332830818,
0.5776667338154718,
-0.2515126417655447
],
[
-0.38843621222978225,
0.249285060033169,
0.2895417059631857
],
[
1.0412427724181093,
-0.8058587045639632,
-0.6525692800967214
],
[
-0.4743712272348217,
0.14098828081087944,
0.8457631390643074
],
[
-0.34650283798956705,
-0.42370699342036666,
0.5953880775288151
],
[
-1.203283000799239,
1.1927512997558039,
-0.519387656582946
],
[
0.48859813909115574,
-0.9671056233016231,
0.43219430540703174
],
[
0.21891186706313134,
-0.2508682214743659,
-0.8503996611457522
],
[
0.9796915147235037,
-0.598303124260835,
0.9030353006943048
],
[
-1.1627537386642757,
0.8067429650870598,
-0.45110624130797705
]
]
| null | [
[
161.81649022583338,
-3.9149043517120377,
1.9410436888626557
],
[
-3.9149043517120377,
142.36437150002183,
3.6914145225736505
],
[
1.9410436888626557,
3.6914145225736505,
169.6264674637029
]
]
| true | null | null | -32.083643 | null | 0.940211 | 1.772092 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:30:20 | 11068597857391496551326647421032011338742683727861336834243924589728742059526253837721115739109633027601834168827367222896541049166687374450054304254111528 | PO_1106859785739149655132664 | null | null | null | [
"deepmd_set.000_116"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:22 | 10007406116803382544422255600753888330382304047506886474841583042471096833041021621600525675091184267929069277994249158452396516768241035236426657000373423 | CO_1000740611680338254442225 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Au32 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 32 | [
[
8.472464561462402,
0,
0
],
[
0.0661744475364685,
8.328877449035645,
0
],
[
-0.02340586856007576,
0.007004559971392155,
8.448890686035156
]
]
| [
[
7.997580051422119,
6.56397008895874,
2.228149890899658
],
[
6.042240142822266,
0.1192300021648407,
6.501520156860352
],
[
6.711060047149658,
2.184999942779541,
4.285639762878418
],
[
8.381360054016113,
1.7936400175094604,
6.717470169067383
],
[
4.215449810028076,
6.501719951629639,
6.389659881591797
],
[
2.1319100856781006,
0.2618100047111511,
6.55394983291626
],
[
8.237939834594727,
4.384439945220947,
3.995349884033203
],
[
6.234469890594482,
4.582149982452393,
2.186530113220215
],
[
3.7619900703430176,
3.9470698833465576,
4.423130035400391
],
[
0.08123999834060669,
4.226349830627441,
8.180480003356934
],
[
6.499760150909424,
6.265349864959717,
8.344610214233398
],
[
0.0917000025510788,
8.081999778747559,
4.576499938964844
],
[
4.2942399978637695,
2.0373799800872803,
6.4724202156066895
],
[
1.9537500143051147,
8.17255973815918,
1.8605600595474243
],
[
6.382259845733643,
2.4590799808502197,
8.397629737854004
],
[
4.7322998046875,
2.080389976501465,
1.7345800399780273
],
[
8.395319938659668,
8.143750190734863,
8.39780044555664
],
[
4.57165002822876,
0.06648000329732895,
3.9535300731658936
],
[
6.638879776000977,
0.2379000037908554,
1.8239099979400635
],
[
2.0206000804901123,
1.7144800424575806,
4.284800052642822
],
[
2.048369884490967,
6.148550033569336,
3.778980016708374
],
[
0.6064199805259705,
6.063310146331787,
6.426370143890381
],
[
0.07750999927520752,
2.246920108795166,
2.1101601123809814
],
[
2.457289934158325,
2.2651100158691406,
0.2334199994802475
],
[
2.1629300117492676,
3.753380060195923,
6.366730213165283
],
[
5.584740161895752,
5.798419952392578,
4.248600006103516
],
[
6.557990074157715,
4.0316901206970215,
6.059700012207031
],
[
4.1006999015808105,
4.564199924468994,
8.370129585266113
],
[
2.2104599475860596,
6.3902201652526855,
8.411709785461426
],
[
2.171370029449463,
3.6962900161743164,
2.390120029449463
],
[
4.40369987487793,
8.23462963104248,
0.16972999274730682
],
[
4.415430068969727,
6.404600143432617,
2.1799800395965576
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9935703816479054973877584514975407934541072828946930497935832954923074703206417071019762907452175921225714957727028925863050924670555556162056926548428505 | 1 | VASP | DFT-PBE-D3 | null | [
[
2.801025023270148,
-2.2304087028321447,
1.2134871694448264
],
[
1.5634482225728947,
-0.5548420258926977,
-0.7502078386994013
],
[
-0.4926662053815909,
-1.8926600905685123,
-0.9908905060355954
],
[
0.08214993489406804,
0.89977408482723,
-1.2800236958109228
],
[
-0.4690573596601872,
-0.08271330401899694,
-0.07598559152341912
],
[
0.32462369495825405,
-0.6533118330925721,
0.09172794962634548
],
[
1.4977025988322796,
0.604183334292281,
0.21893209566741795
],
[
0.712339315504851,
-3.3263860329605137,
-2.651023477290059
],
[
1.1852796575209388,
-0.5637051197485009,
-0.3626812334410351
],
[
-0.07604516128299842,
-0.5252116284239653,
1.270802052775143
],
[
-0.7024975196472774,
-0.9894046237274962,
-0.7527996987135259
],
[
-0.35404591058003915,
0.040495472445549435,
-0.017086491249389116
],
[
-0.22153839996672184,
0.6056902101704089,
-0.3506432914265322
],
[
0.23334930921636857,
1.0946097174251508,
1.0459182429198324
],
[
1.211745473087744,
0.8298535939622721,
-1.1464698133407767
],
[
-1.8562004371321736,
0.7551939627750316,
2.677480959255881
],
[
1.2057887986230178,
-0.36811018148095626,
-0.6941826322416332
],
[
-0.05103610553719744,
1.0894547294124821,
0.4813402261209602
],
[
-2.162809390478749,
2.5681227849442063,
1.033529527074028
],
[
0.1022083246208752,
-0.2753542385736205,
-0.359927595367533
],
[
-0.22423381338476872,
0.0811876726197593,
0.25453676453646445
],
[
-0.8947064769395392,
0.6155764947822414,
-2.1689897695671636
],
[
-0.9387795784497264,
-0.7541682446896316,
-0.428898301929512
],
[
-0.5348058760988061,
-0.8571675543255395,
-0.5044178018155169
],
[
-1.3262034928246487,
0.214698945566823,
0.8282536118357716
],
[
1.9328543720045133,
1.0842297695605676,
3.938122882827643
],
[
-0.4888706936379337,
0.9259412153182607,
1.7290202211754508
],
[
0.9071439285239462,
-0.7510996387993488,
0.2917796525528231
],
[
0.18933896605022935,
-0.3260678787740316,
0.7426913060895367
],
[
0.3938554808638771,
1.5602369840551444,
-0.4036248936073994
],
[
-0.6431034909650801,
0.08598527086592432,
-0.22851936574774653
],
[
-2.9062511024140028,
1.0953737107401902,
-2.6512508876123775
]
]
| null | [
[
10.691272762925276,
-4.600605743676744,
-2.875615103254425
],
[
-4.600605743676744,
13.949527021270754,
-1.7154447390158916
],
[
-2.875615103254425,
-1.7154447390158916,
18.377736394836102
]
]
| true | null | null | -116.243308 | null | 1.778246 | 4.518882 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:12:41 | 7451654769610672229434438723248084293543041282675560206905805030887824760722994788246107459326760136402270131767906508297822081274747398560588685333946920 | PO_7451654769610672229434438 | null | null | null | [
"data.001_set.000_15"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 10008918836011092007421334066655441993184206155114820459462109767525391590812608005604742426476307152406781975759360101034457807856796921533813764732684664 | CO_1000891883601109200742133 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag25Au23 | Ag25Au23 | A25B23 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.5208333333333334,
0.4791666666666667
]
| 2 | 48 | [
[
11.034730911254883,
0,
0
],
[
2.688004970550537,
4.780384540557861,
0
],
[
-0.15642331540584564,
-0.06088905781507492,
14.302901268005371
]
]
| [
[
8.362540245056152,
1.2585500478744507,
11.768400192260742
],
[
2.632620096206665,
3.216279983520508,
1.8730700016021729
],
[
5.274569988250732,
0.04650000110268593,
14.056400299072266
],
[
1.0809099674224854,
0.4917899966239929,
9.254260063171387
],
[
5.265309810638428,
4.662469863891602,
7.088540077209473
],
[
5.305789947509766,
1.6725900173187256,
4.765550136566162
],
[
8.029850006103516,
4.70196008682251,
7.468490123748779
],
[
2.7783799171447754,
0.16791999340057373,
0.03869999945163727
],
[
6.913259983062744,
0.8061500191688538,
2.14913010597229
],
[
11.097800254821777,
1.778090000152588,
11.21030044555664
],
[
10.847700119018555,
4.661630153656006,
7.0730299949646
],
[
12.212400436401367,
2.3934900760650635,
7.189159870147705
],
[
9.645170211791992,
2.472599983215332,
13.849499702453613
],
[
2.543440103530884,
2.9308300018310547,
9.272549629211426
],
[
3.9413399696350098,
2.213020086288452,
7.110710144042969
],
[
3.973949909210205,
4.1585001945495605,
11.906900405883789
],
[
12.600700378417969,
3.9489800930023193,
11.517999649047852
],
[
10.578100204467773,
3.186800003051758,
8.927149772644043
],
[
6.444349765777588,
3.785209894180298,
11.62090015411377
],
[
13.562899589538574,
4.601170063018799,
6.641610145568848
],
[
6.753960132598877,
2.344369888305664,
13.777700424194336
],
[
5.3966898918151855,
2.9781599044799805,
9.273119926452637
],
[
3.9464900493621826,
4.044600009918213,
4.26600980758667
],
[
1.4376100301742554,
0.7511199712753296,
2.2215499877929688
],
[
9.446940422058105,
3.7390100955963135,
11.836199760437012
],
[
9.664170265197754,
2.3195199966430664,
6.69920015335083
],
[
8.171279907226562,
3.2174699306488037,
1.7891199588775635
],
[
3.971679925918579,
2.332469940185547,
14.138299942016602
],
[
6.68966007232666,
2.493809938430786,
6.9600701332092285
],
[
10.968600273132324,
1.7733700275421143,
4.193210124969482
],
[
5.508130073547363,
3.1051700115203857,
2.349020004272461
],
[
10.8326997756958,
0.003590000094845891,
14.249500274658203
],
[
2.716279983520508,
1.6160500049591064,
11.440500259399414
],
[
1.236739993095398,
2.405329942703247,
13.615900039672852
],
[
12.391200065612793,
4.090789794921875,
4.2156901359558105
],
[
6.690249919891357,
0.7117099761962891,
9.646759986877441
],
[
9.453980445861816,
0.6263399720191956,
9.141329765319824
],
[
2.772469997406006,
1.6080100536346436,
4.359930038452148
],
[
4.378009796142578,
0.9089199900627136,
2.090859889984131
],
[
8.219160079956055,
0.19040000438690186,
14.24209976196289
],
[
11.149100303649902,
3.0192201137542725,
1.685420036315918
],
[
6.833769798278809,
3.9151699542999268,
4.511980056762695
],
[
9.394960403442383,
0.9488400220870972,
2.1351099014282227
],
[
9.509679794311523,
3.9497299194335938,
4.599649906158447
],
[
5.233950138092041,
1.3609399795532227,
11.757599830627441
],
[
8.026020050048828,
2.9865899085998535,
9.482170104980469
],
[
4.0493998527526855,
0.6489700078964233,
9.38169002532959
],
[
8.155289649963379,
1.5873600244522095,
4.616310119628906
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2533671087766020694189064644390845937823387001927543740259376756164896904520350141292670470655736593250594606427147327406009984428317687308969517423851211 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.5975008379339989,
0.34689465084151716,
-0.422425125034582
],
[
1.17190828184759,
-0.7750926513902657,
1.7232732004635563
],
[
1.1803115958298196,
-0.9370831103161834,
-0.7961993475054586
],
[
0.970400359870157,
-0.10283115963876904,
-0.6151210948847629
],
[
-0.7143268774493566,
0.8128689676946803,
-1.1923523996318026
],
[
1.0382098392155574,
-0.9376802615520945,
0.1920348246999256
],
[
2.1772515515509117,
-0.14139459698129722,
-3.844345055820045
],
[
-0.7946733320557006,
-1.5565528573519836,
-0.9905852183451084
],
[
-0.6319803143106065,
-0.8698153231671688,
0.754220965590361
],
[
-1.270593500775231,
-0.3515883328934851,
0.6807922744545553
],
[
-0.6624791604574513,
2.9560406257073333,
-3.6061248453152666
],
[
1.34717133443799,
-1.8860709807794072,
-2.2957196116396594
],
[
-0.8190071090364638,
-1.010791164082487,
1.2617602983212022
],
[
-0.04547570872457511,
0.9338667840871617,
-0.5381511294817456
],
[
-0.39075455310734114,
0.4826975922494172,
-1.332787284634793
],
[
0.6613254236209303,
-0.3108620152403367,
0.4294702657319035
],
[
-2.1826622901271393,
1.560227148228606,
-0.3421582239150698
],
[
0.22788680702534297,
-1.377114612023817,
4.160980035868922
],
[
1.527831972917881,
0.17650811983511036,
0.3498271145554431
],
[
0.6599491268674402,
0.519164315013001,
0.14029433554701848
],
[
-0.18797444795700027,
0.4951802988906737,
0.7129253470639743
],
[
-1.310612320389077,
1.0519863338493713,
0.5296700518483793
],
[
0.7227305422229506,
-0.16780952621476844,
2.1012841168651906
],
[
0.038863734506622775,
0.2005464242552266,
-1.3071581798418508
],
[
-0.2742691297473928,
2.102134483208933,
-2.0209190898540443
],
[
-1.686771862943157,
-1.279320213477786,
-0.22758852600492832
],
[
0.313738317185679,
0.5299368753117571,
0.8233407685312715
],
[
0.6872889941234808,
1.7524741084625344,
-1.004849798019666
],
[
0.9679711823190338,
-1.8499923837381687,
-0.4339103189197521
],
[
0.6675218389350229,
-0.2528332622908039,
1.1006358574465376
],
[
0.7527060148117332,
2.174072094475386,
-1.2482435585450968
],
[
1.4021233511082374,
1.0964147221749627,
-1.647583155052124
],
[
-0.4523731297011444,
-0.9058838580893099,
1.6685684324466623
],
[
0.15639014122005657,
-0.7118775106350991,
0.571759636411833
],
[
-1.103146533876512,
-0.7516094236850711,
0.7831032550536624
],
[
1.3699200164714849,
-0.9186986088456306,
-0.158788755334014
],
[
0.6415300198867695,
0.46141892883129587,
0.987495215779931
],
[
-1.058136286525985,
-0.06577674946393552,
1.0989316714365578
],
[
-2.6357436797054095,
-1.9495719265277407,
1.337987670324776
],
[
-1.660630775544638,
-1.091439674540943,
-2.5590702171868407
],
[
-1.3251170727717885,
0.4281152267148915,
1.6753430185198532
],
[
-0.2654420439203468,
1.2211139548483911,
0.62204210729986
],
[
2.721140810060751,
-0.1094474402901468,
1.0296452746117368
],
[
0.1340874651344374,
1.7016648541215507,
-0.5459349848789445
],
[
1.1152664225711213,
0.4227752792196864,
0.582653767531564
],
[
0.6282038706755608,
-0.3638541036537372,
0.6976260443134874
],
[
-2.5165728430988668,
0.15202906559615223,
1.2776485218549767
],
[
-0.6954880857694249,
-0.9031400268938957,
-0.16329843584965614
]
]
| null | [
[
118.12619347318886,
1.0756680719718412,
1.4946100180339164
],
[
1.0756680719718412,
104.07869118590331,
-3.968834320552472
],
[
1.4946100180339164,
-3.968834320552472,
98.7631353769693
]
]
| true | null | null | -158.347372 | null | 1.958289 | 4.709691 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:05:33 | 1435541889510311421473893173107977499929675948810325670668447788088311937962856117475486146964633345805415256249565558492812040984590168667011482453600788 | PO_1435541889510311421473893 | null | null | null | [
"data.799_set.000_9"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:21 | 10009613323285546180097204531324728765206252335664070793548372880210959772104668701797617695192418419457656042826184824804940379250416452372007272451470368 | CO_1000961332328554618009720 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag30Au2 | Ag15Au | A15B | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.9375,
0.0625
]
| 2 | 32 | [
[
5.71183967590332,
0,
0
],
[
0.0854106992483139,
9.472652435302734,
0
],
[
0.5024018287658691,
0.17883078753948212,
18.85678482055664
]
]
| [
[
3.6890199184417725,
2.128499984741211,
7.362820148468018
],
[
5.635499954223633,
3.0927200317382812,
12.039199829101562
],
[
1.6622099876403809,
7.6301798820495605,
13.363499641418457
],
[
1.8847899436950684,
2.599400043487549,
15.254199981689453
],
[
1.0687400102615356,
2.741529941558838,
7.67864990234375
],
[
3.8281500339508057,
5.3437700271606445,
10.495400428771973
],
[
4.252630233764648,
8.252889633178711,
14.104100227355957
],
[
2.6328001022338867,
2.7816898822784424,
10.169099807739258
],
[
3.851099967956543,
7.4380202293396,
8.528030395507812
],
[
4.298250198364258,
4.762609958648682,
7.228149890899658
],
[
0.5634099841117859,
7.387650012969971,
3.612649917602539
],
[
1.0452899932861328,
5.1300201416015625,
11.01200008392334
],
[
0.27577999234199524,
0.7661499977111816,
2.9764199256896973
],
[
1.5496599674224854,
5.419169902801514,
8.434849739074707
],
[
4.757909774780273,
7.44773006439209,
11.453200340270996
],
[
2.9414899349212646,
0.29218998551368713,
11.476499557495117
],
[
2.23868989944458,
6.033299922943115,
15.571200370788574
],
[
0.33164000511169434,
1.4086099863052368,
10.12600040435791
],
[
1.8887100219726562,
5.057889938354492,
4.977869987487793
],
[
2.93612003326416,
8.450019836425781,
3.189120054244995
],
[
5.068659782409668,
1.3244999647140503,
15.28339958190918
],
[
3.3129000663757324,
5.187729835510254,
13.13029956817627
],
[
2.1008999347686768,
0.9848099946975708,
5.188129901885986
],
[
5.8694000244140625,
0.3959299921989441,
12.720999717712402
],
[
4.168429851531982,
6.930190086364746,
5.484499931335449
],
[
1.2042200565338135,
7.651549816131592,
6.221560001373291
],
[
5.637199878692627,
0.5595399737358093,
7.569240093231201
],
[
1.370069980621338,
8.205659866333008,
9.319589614868164
],
[
4.779600143432617,
4.8539299964904785,
4.202070236206055
],
[
3.5030300617218018,
2.1280200481414795,
13.16670036315918
],
[
4.423960208892822,
3.645659923553467,
15.347900390625
],
[
4.473810195922852,
0.2900499999523163,
4.718679904937744
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9472461199841209849515502216393443905518840041063267126440727135687171272396995865499937466834200317978212234715000356078538121334372924727331885380151348 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.7961408680828586,
0.449080770855076,
-0.10718337623484403
],
[
0.03809788046534417,
0.3415895265490027,
0.665517621172211
],
[
-0.16799349275545886,
-0.24818937133868452,
-0.29587380838476735
],
[
-0.7020430847106892,
0.21244766064657597,
0.027139124435521758
],
[
0.37622311095613714,
1.7510470012525035,
-0.08194378280979049
],
[
-0.2721076869476972,
-1.3401393056683653,
-1.1186365100309585
],
[
-0.07186752768722522,
-0.2336302200354362,
0.13527935224149204
],
[
0.4709155069619069,
0.33560386330674835,
0.013253868936138273
],
[
0.5135853146049683,
-0.01899038248951765,
-0.24217116721287138
],
[
0.09558009900974891,
0.2129022957359019,
0.21102745550299784
],
[
-0.5916363680808865,
-0.28536796512333396,
-0.05060705796349296
],
[
0.1909529486713218,
1.068580066258358,
0.18975731009527524
],
[
2.465986742385575,
0.4622404775746516,
-2.3249170038847207
],
[
0.20529521556710473,
0.2531019846224644,
-0.7252705089428549
],
[
0.8140580941161779,
1.2372098807629732,
0.34629246860451796
],
[
-0.3795009379831036,
-0.9209930796044755,
-0.7789326726392191
],
[
0.26862627839675324,
-0.2943497562254923,
-0.44779950823813613
],
[
-0.3388963087431471,
-0.8674961688026943,
-0.47509124515973394
],
[
0.031765428275669576,
0.1667941670607318,
0.3328113068267491
],
[
-0.1722535231843286,
-0.2409194256438429,
-0.28790513029715376
],
[
0.9815011725580548,
-2.7457442981689626,
-0.14664731791121993
],
[
-0.006649447631391893,
-0.007944998158516983,
0.24582694216758988
],
[
-1.5662605506410756,
0.3926115551303624,
0.6088572770611924
],
[
0.23354370793302826,
0.1274645277223182,
-0.22803307809079723
],
[
-0.6321949710439075,
1.3263911320836654,
0.8389729641817444
],
[
0.233485124155504,
-0.012116259371726036,
0.789842790832149
],
[
0.1394002358340904,
-2.831216277603918,
-0.5692181797781333
],
[
-0.36907148057006334,
0.014175858119778138,
0.25749051122018657
],
[
0.35107849289627546,
-0.9600721808100587,
-0.17940599287814674
],
[
-0.6357991391629576,
0.3712039660366573,
0.059792365780016246
],
[
-0.5730874081201066,
2.9324990566806983,
-0.10650948481194603
],
[
-0.13459549576548718,
-0.6477730899371205,
3.444283631745982
]
]
| null | [
[
-17.288038055275315,
3.791492284962246,
-6.076152500633671
],
[
3.791492284962246,
-8.156435842614512,
3.0820469023215953
],
[
-6.076152500633671,
3.0820469023215953,
-12.308282718310494
]
]
| true | null | null | -81.608308 | null | 1.209086 | 3.507252 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:12:29 | 9514524125905743880898021563078057638955369669825950268477104899910242146335368542804278643127257066438872275782175107109816249893262766782058788070707538 | PO_9514524125905743880898021 | null | null | null | [
"data.577_set.000_8"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:18 | 10009623449714228101091816978903323958217982324452369521830823170045966493771047114165967234226041745348216035145197400801460812179299806675207801686394775 | CO_1000962344971422810109181 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag27Au5 | Ag27Au5 | A27B5 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.84375,
0.15625
]
| 2 | 32 | [
[
8.33884334564209,
0,
0
],
[
-0.1808752864599228,
8.090785026550293,
0
],
[
-0.1564633697271347,
0.044465988874435425,
8.427338600158691
]
]
| [
[
5.956550121307373,
8.12162971496582,
6.319119930267334
],
[
3.9162700176239014,
6.099470138549805,
6.322810173034668
],
[
8.160550117492676,
6.07712984085083,
2.1022300720214844
],
[
3.9224400520324707,
4.088819980621338,
8.424710273742676
],
[
6.124639987945557,
4.056240081787109,
2.1055901050567627
],
[
6.056819915771484,
2.0652201175689697,
8.426899909973145
],
[
1.8796099424362183,
2.066819906234741,
8.426019668579102
],
[
3.9896299839019775,
6.085549831390381,
2.1026499271392822
],
[
6.218699932098389,
0.012190000154078007,
2.1003100872039795
],
[
1.8745499849319458,
6.0897698402404785,
4.212480068206787
],
[
6.040460109710693,
4.080510139465332,
6.321889877319336
],
[
1.8763999938964844,
4.074510097503662,
6.323440074920654
],
[
6.133709907531738,
2.041110038757324,
4.21382999420166
],
[
3.9988598823547363,
4.073999881744385,
4.211219787597656
],
[
2.048340082168579,
0.013460000045597553,
2.1062099933624268
],
[
4.175600051879883,
0.0019000000320374966,
0.001879999996162951
],
[
1.7846599817276,
8.122340202331543,
6.323299884796143
],
[
1.959030032157898,
2.0434000492095947,
4.211259841918945
],
[
6.043240070343018,
6.091559886932373,
4.214529991149902
],
[
4.004670143127441,
2.05361008644104,
6.3201398849487305
],
[
8.08864974975586,
4.094560146331787,
8.42236042022705
],
[
6.114809989929199,
6.075819969177246,
0.003860000055283308
],
[
-0.08287999778985977,
2.033900022506714,
2.1059000492095947
],
[
1.9494600296020508,
6.069019794464111,
0.004009999800473452
],
[
-0.252810001373291,
6.100210189819336,
6.319509983062744
],
[
4.090419769287109,
0.023830000311136246,
4.2091498374938965
],
[
-0.0765099972486496,
0.028699999675154686,
4.213180065155029
],
[
8.167579650878906,
2.056610107421875,
6.317309856414795
],
[
1.9590400457382202,
4.053750038146973,
2.1022698879241943
],
[
8.179670333862305,
0.0449099987745285,
8.417510032653809
],
[
4.086939811706543,
2.032870054244995,
2.108720064163208
],
[
8.168510437011719,
4.076200008392334,
4.216660022735596
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2610745371269150364775009761945367848174225262837910332353285896718811695169921215566704102969896936350709288387481212009607659973109157037021625393450712 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.0497492814798108,
-0.00915900600990839,
-0.03020915177544166
],
[
-0.012435963548266654,
0.013416844433032805,
-0.009125608075414793
],
[
0.01773519399566723,
0.03087666585931322,
0.01741892339430913
],
[
0.02128177853705264,
0.004298025964280895,
-0.014013366627604402
],
[
0.00179166070911718,
0.007232873558591863,
-0.01450125368186363
],
[
-0.026365548443637088,
0.04871938487112893,
0.003870700422373085
],
[
0.02199780947212883,
0.007122268884022967,
-0.014237037882077008
],
[
0.03742971722510343,
-0.015534139802257502,
0.015379191989322223
],
[
-0.0013647604270808095,
-0.002387279499254216,
0.04915901793852642
],
[
-0.013843676073192477,
0.03626737318721983,
0.007857326657751183
],
[
-0.02061626575149856,
0.004470273710244686,
0.014995910590797683
],
[
0.025554140820360116,
0.016781916245947364,
-0.00017920383050720398
],
[
-0.028586471516273554,
0.010758509855985634,
-0.01665963479081569
],
[
0.01445537103733666,
-0.021572557275014375,
0.03314473590583114
],
[
-0.0465273687917103,
-0.013948524323111913,
0.008099552692509905
],
[
-0.03613766596705869,
0.004464506494772832,
-0.025341567396366536
],
[
0.03835760702748047,
-0.005428962194493128,
-0.02905145057452955
],
[
0.019829255612721138,
-0.01458141140057677,
0.02728715899157222
],
[
-0.019023545350713142,
0.017771929325739858,
-0.02097494567321887
],
[
0.0019970287068961047,
0.009730856897240786,
-0.008450184445802483
],
[
-0.008337450104655347,
-0.01001729939812009,
0.018963598598907755
],
[
-0.003812410385251451,
-0.06142345470655608,
-0.009440540606387809
],
[
-0.009251680521694297,
-0.000479392602145837,
-0.0033997356883141484
],
[
0.0027008004807909,
-0.0015378442626511513,
-0.029232924854577243
],
[
0.010160469907545907,
-0.0016411492249251685,
-0.002125922769938979
],
[
0.004054794274961337,
-0.01913252302374571,
0.0331813768875032
],
[
0.008158845702726528,
-0.0421213206221525,
-0.02291114872985258
],
[
0.036034799461697735,
0.025920911279842106,
0.002389153140952716
],
[
-0.026659855553964832,
0.03657869895716628,
-0.03839562363070287
],
[
0.03269902550050786,
-0.029009324194167675,
0.07714121580651281
],
[
0.046327920332107794,
-0.022861071324268685,
-0.01075911960098256
],
[
-0.03812227879272354,
-0.0034997786604743925,
-0.010047439412545017
]
]
| null | [
[
-16.22711614686778,
3.625064097286227,
1.5791588292248164
],
[
3.625064097286227,
-14.509801957659274,
-0.7966600330502938
],
[
1.5791588292248164,
-0.7966600330502938,
-17.985392819581428
]
]
| true | null | null | -106.141188 | null | 0.038801 | 0.088665 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:14:42 | 175960581228517825258540590997864892890718050882018231315410630661646649622592499091348298758351741881804241959989438199718407555760344767742859268488629 | PO_1759605812285178252585405 | null | null | null | [
"deepmd_set.000_66"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:20 | 10010972740552916111937093209469754806534723477661888036516168062636661769031772240521128203050769716026739253054401386238614594503181936952789031177968992 | CO_1001097274055291611193709 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag16 | Ag | A | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
]
| [
"Ag"
]
| [
1
]
| 1 | 16 | [
[
6.698065280914307,
0,
0
],
[
3.3490264415740967,
5.800697326660156,
0
],
[
-4.530000126123923e-7,
2.219999970520803e-7,
10.914522171020508
]
]
| [
[
4.124720096588135,
4.401509761810303,
3.9211599826812744
],
[
0.917900025844574,
0.5148699879646301,
5.253220081329346
],
[
8.50568962097168,
4.8524699211120605,
7.406139850616455
],
[
6.267849922180176,
4.689040184020996,
1.4176299571990967
],
[
6.626560211181641,
5.167819976806641,
4.393509864807129
],
[
1.3216500282287598,
2.1775999069213867,
7.828120231628418
],
[
3.8249399662017822,
1.078029990196228,
9.324350357055664
],
[
1.1150599718093872,
1.6404900550842285,
1.1068099737167358
],
[
5.63923978805542,
2.72652006149292,
10.616220474243164
],
[
8.94534969329834,
5.120090007781982,
1.1399199962615967
],
[
6.418300151824951,
0.755810022354126,
8.961050033569336
],
[
4.859879970550537,
1.454390048980713,
4.624380111694336
],
[
8.444849967956543,
3.446820020675659,
4.126339912414551
],
[
3.597100019454956,
2.6761999130249023,
1.0967299938201904
],
[
5.4175801277160645,
3.857140064239502,
6.017079830169678
],
[
7.69911003112793,
3.780359983444214,
10.083479881286621
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4952117722446317074758716958738384539937802817941758798946988709670590317229965324884227908242848899081721157266674762288801108852095729207533622824903399 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.7772284684839726,
-2.493236465321659,
-3.698511440627164
],
[
-0.26913099113477174,
3.4739376427589823,
2.211906598523468
],
[
-0.34616365364046797,
-0.06074546238505435,
-0.5556342010496382
],
[
-0.4997816861753779,
0.5122735747376643,
0.6002748341903571
],
[
0.8712375334653413,
1.8712500170073159,
-1.6306670926646163
],
[
1.4350899066390754,
0.9185776654103092,
-1.325107039131855
],
[
-0.9692112489136225,
-0.17921555005865392,
0.1734934936494496
],
[
-0.21541021981209624,
-0.4557652226962558,
0.15927445764823772
],
[
-1.4446461350127413,
-1.1798244435441674,
-0.2250970775486634
],
[
0.5791211269582887,
0.5469390506416458,
0.4884329652767449
],
[
-0.3730361317352654,
-1.3837970897472398,
1.065147315680716
],
[
0.44710334955885533,
0.43369679788992643,
-0.07433040683849267
],
[
0.09393763800426563,
-1.3759286034706872,
-0.030453940286458488
],
[
-0.9354579277187668,
-0.0379079911927884,
1.111677725570191
],
[
-0.27626683675997,
-1.867551055359848,
2.9534614179257477
],
[
2.679845704263924,
1.2772981188071486,
-1.2238674287101299
]
]
| null | [
[
5.424774869356907,
8.537310409120382,
-4.869749104541714
],
[
8.537310409120382,
-1.7959295704934748,
2.4297715544018996
],
[
-4.869749104541714,
2.4297715544018996,
-6.653355471008792
]
]
| true | null | null | -38.027948 | null | 1.958757 | 4.527615 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:32:14 | 9404459013690171288487815129005845034706364105410109411170747155361655637151330982092552236929498540431742954731493458652587207972613009869994379354342205 | PO_9404459013690171288487815 | null | null | null | [
"data.008_set.000_27"
]
| [
"DS_t0ec1irmeo59_0",
"DS_6e5ljaqa3cfr_0"
]
| 2023-12-01T23:16:21 | 10011442204900116438277269564001035946472900519677432794032738147871618259846847405318721568502450113313081658709017793278609799946494968715132840230991242 | CO_1001144220490011643827726 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag7Au25 | Ag7Au25 | A25B7 | [
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.21875,
0.78125
]
| 2 | 32 | [
[
9.276094436645508,
0,
0
],
[
0.1292319893836975,
9.234695434570312,
0
],
[
-0.2269527167081833,
0.14572499692440033,
9.248863220214844
]
]
| [
[
7.914720058441162,
6.398409843444824,
9.038209915161133
],
[
2.541759967803955,
5.011549949645996,
0.06611000001430511
],
[
0.6363800168037415,
5.247429847717285,
4.801690101623535
],
[
6.429679870605469,
6.9681901931762695,
3.5709500312805176
],
[
8.0181303024292,
9.056380271911621,
0.264710009098053
],
[
7.512149810791016,
2.8548500537872314,
8.454090118408203
],
[
4.480289936065674,
3.4893999099731445,
2.418179988861084
],
[
7.771100044250488,
8.555009841918945,
4.49901008605957
],
[
4.0785698890686035,
8.937600135803223,
5.873559951782227
],
[
4.790060043334961,
0.529229998588562,
2.526700019836426
],
[
3.8043200969696045,
2.200900077819824,
0.4456300139427185
],
[
6.020090103149414,
5.399590015411377,
5.9936299324035645
],
[
5.665329933166504,
7.183690071105957,
0.5603700280189514
],
[
0.8588299751281738,
1.6589800119400024,
1.3724100589752197
],
[
5.492370128631592,
2.1283700466156006,
4.554830074310303
],
[
0.2616899907588959,
2.601219892501831,
5.522119998931885
],
[
8.859399795532227,
7.525670051574707,
2.1204299926757812
],
[
2.1374800205230713,
9.042360305786133,
2.7885899543762207
],
[
1.1894400119781494,
6.793059825897217,
7.418449878692627
],
[
1.2218400239944458,
7.933969974517822,
0.18411000072956085
],
[
6.375850200653076,
7.903830051422119,
6.97799015045166
],
[
1.6939500570297241,
4.223360061645508,
2.4535000324249268
],
[
2.8422300815582275,
2.1929399967193604,
3.9219300746917725
],
[
3.0976500511169434,
6.3402099609375,
2.4911301136016846
],
[
2.432039976119995,
7.064050197601318,
4.861670017242432
],
[
3.780479907989502,
9.143670082092285,
8.810259819030762
],
[
7.466070175170898,
4.725729942321777,
2.3528900146484375
],
[
2.1534500122070312,
4.135280132293701,
6.71353006362915
],
[
3.8058900833129883,
6.765009880065918,
7.013929843902588
],
[
1.36558997631073,
0.17180000245571136,
7.217160224914551
],
[
8.39795970916748,
4.560470104217529,
7.011260032653809
],
[
5.231579780578613,
4.514050006866455,
8.922220230102539
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11626895004115923033543541501397751151641838670508838492102509069422603113452985524768474200690697447769653871106432739421063055536358554005585413028254253 | 1 | VASP | DFT-PBE-D3 | null | [
[
0.04139282215047979,
-0.6235803127359858,
-0.3174804972855396
],
[
0.6152455122876128,
-0.17851352156507386,
-0.3866655063174557
],
[
-1.2924845417218596,
-0.1641050373232788,
-0.8165726179681649
],
[
-3.5572417245935295,
-3.796305226044039,
-2.255898539542317
],
[
-1.008120005292254,
1.4007142495700928,
-1.03174869856923
],
[
-0.9842965339209634,
-2.1073371292518965,
1.9804299635485314
],
[
1.7504056022329257,
2.495013448047432,
0.8233207805876904
],
[
3.1431672031456808,
3.8253740515884274,
2.5473587422593673
],
[
0.6138358280422095,
3.1877655017727893,
-1.466454356442149
],
[
-0.0286348632222313,
-0.8780731149650438,
-0.5443998920560934
],
[
-0.8071797909640106,
-0.23490510044903365,
-1.9801700103825106
],
[
-0.12963441231399514,
-0.5228146592506038,
-0.1725582414764435
],
[
-0.07415682988730288,
-0.26699565542229325,
0.4966726673513478
],
[
-0.44287952858975743,
0.7368112908546339,
-0.5945611802222692
],
[
0.5833569163762139,
-0.03005838335952546,
0.7875112964460587
],
[
0.384434434122574,
-1.1279544672366955,
-0.234484916175614
],
[
-0.0036198202892439024,
-0.9728867986644755,
2.5285301224268455
],
[
0.13485170420326242,
-1.12755547970642,
0.33513243385667485
],
[
-1.1239098079632495,
-2.7136309157615583,
-2.954635973332989
],
[
0.9035597617980823,
1.7459518787153379,
3.0170320211152566
],
[
0.7547470177144981,
0.4320499995844839,
0.28994578366575186
],
[
-1.4131230089330622,
-1.5110841492427305,
0.15470101538933645
],
[
-1.4164844671158696,
-0.6474323107311725,
1.3713739319377587
],
[
1.2770986033913814,
1.1291611939913888,
-1.1323066952848744
],
[
-0.4510640145531821,
1.1757613040102635,
-0.6627734372860782
],
[
-0.13174495447691728,
-0.4560151467758788,
-0.0851834785088757
],
[
0.017559206083668375,
0.034582840807383525,
-0.20417288417616516
],
[
0.6701419489347689,
-0.04622417435731044,
0.5890743721509936
],
[
1.0622494767621682,
-2.9993800396925807,
2.3863627029456778
],
[
0.009228173602338935,
1.8814865694006824,
-1.1511533917092394
],
[
0.9801498712100506,
2.1260112473388233,
-1.3781490473793983
],
[
-0.07685092700689018,
0.23416803940327946,
0.06192242774818652
]
]
| null | [
[
-20.4419013973354,
9.098886450786752,
1.5024702530103822
],
[
9.098886450786752,
-4.139487766164626,
2.3257827944842244
],
[
1.5024702530103822,
2.3257827944842244,
-6.425678938896722
]
]
| true | null | null | -97.594744 | null | 2.015726 | 5.670536 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:59:31 | 10526936092307581686365039431468242882172731161647247387991985816979612959778772261296841706719333088593549034820648737985868672629097588763876261794357132 | PO_1052693609230758168636503 | null | null | null | [
"data.050_set.000_12"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:20 | 10013044969976472674825872044898421196789374246426843012670034091657485226724361701650010162172833351432568573245125529535451589027688730258636032484414477 | CO_1001304496997647267482587 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag8Au24 | AgAu3 | A3B | [
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.25,
0.75
]
| 2 | 32 | [
[
8.67030143737793,
0,
0
],
[
-0.25190141797065735,
8.609238624572754,
0
],
[
-0.1873895525932312,
0.18803147971630096,
8.52453327178955
]
]
| [
[
8.295160293579102,
4.395380020141602,
4.268209934234619
],
[
2.18257999420166,
8.142950057983398,
2.0564301013946533
],
[
5.892539978027344,
8.603260040283203,
6.717860221862793
],
[
3.993959903717041,
0.29412001371383667,
4.409560203552246
],
[
4.253349781036377,
0.2355400025844574,
0.1149900034070015
],
[
1.5698399543762207,
2.0138099193573,
4.4170098304748535
],
[
6.392690181732178,
4.1761698722839355,
2.1107699871063232
],
[
5.925600051879883,
4.927929878234863,
6.84128999710083
],
[
2.1664199829101562,
2.186379909515381,
0.13071000576019287
],
[
1.813040018081665,
6.544589996337891,
8.350069999694824
],
[
1.595080018043518,
6.396180152893066,
4.6508002281188965
],
[
4.361340045928955,
4.4280900955200195,
4.616869926452637
],
[
6.232049942016602,
2.295559883117676,
8.38656997680664
],
[
5.640769958496094,
6.921350002288818,
3.9427499771118164
],
[
-0.022830000147223473,
2.3727099895477295,
2.1035399436950684
],
[
6.243460178375244,
1.8764300346374512,
4.22976016998291
],
[
4.568570137023926,
6.629000186920166,
1.7105400562286377
],
[
8.020369529724121,
2.3349599838256836,
6.13129997253418
],
[
4.000150203704834,
2.2166199684143066,
6.362669944763184
],
[
6.158120155334473,
0.6073700189590454,
2.0796000957489014
],
[
6.781310081481934,
6.0836100578308105,
0.22258000075817108
],
[
2.428260087966919,
4.723730087280273,
2.1516499519348145
],
[
2.138930082321167,
4.5427398681640625,
6.552529811859131
],
[
-0.10318999737501144,
4.06771993637085,
8.343950271606445
],
[
0.18971000611782074,
6.378429889678955,
1.9798699617385864
],
[
4.053719997406006,
3.893440008163452,
8.519109725952148
],
[
-0.19383999705314636,
6.934450149536133,
6.722569942474365
],
[
3.7961699962615967,
2.0808699131011963,
2.4214398860931396
],
[
-0.12027999758720398,
0.49261000752449036,
8.287670135498047
],
[
3.9901199340820312,
6.744279861450195,
6.504039764404297
],
[
8.237839698791504,
8.536840438842773,
3.694920063018799
],
[
2.115730047225952,
0.1977899968624115,
6.36605978012085
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10159818732797002634674569904161071186262904191302647378016099443048667889757516225504178450473322658149257601332744017426201505443748286822214068625923195 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.00363662247275455,
0.09184381610496986,
-0.07246364757546417
],
[
-0.07219822953927336,
0.537127047919497,
0.42410774070624935
],
[
0.5954707955516806,
0.07952455402909799,
-0.2946370264431526
],
[
-0.05292895452901601,
-0.7827055663861083,
0.011878450395814727
],
[
-0.17020647232981895,
-0.255010061812545,
-0.5711725580169091
],
[
0.19408587758022597,
0.5549965700242768,
-0.28241254629416557
],
[
-0.3516995104116841,
-0.1904052910226831,
0.3860045570534865
],
[
0.2757551460063651,
-1.6390759707918632,
-2.3108414585436416
],
[
-1.1353840522486627,
-1.1088239943732134,
0.08626374184291716
],
[
0.9831631648326382,
0.2272827992613814,
1.0144416065799247
],
[
-0.09620585746853763,
0.33961816882164514,
-0.8233472832828791
],
[
-0.056608324048651903,
-0.10752000775483428,
-0.5605035449046121
],
[
0.7006869967338439,
0.21623776245593085,
-0.37274153749368
],
[
1.2018144856454827,
-0.10363537997482351,
1.9502377340936932
],
[
0.07470999306883762,
-0.2859546884177446,
0.16310479987241983
],
[
0.04004002267453128,
1.5636128751652703,
1.5009159349911667
],
[
-1.0849152132960707,
-0.6594594775780183,
-1.6275249520280042
],
[
0.33800236958132157,
0.12481083845140122,
0.49880257362999886
],
[
0.22690464325575357,
0.1926830916443767,
-0.3552380007197475
],
[
0.44134866670306433,
-1.73219504636787,
-1.2899653134040894
],
[
0.8758585360191227,
1.8442447880117636,
1.5018711649025256
],
[
0.3954106109056963,
-0.29291536640499727,
0.3383741641918458
],
[
-0.1751212320840281,
-0.8144687793222715,
-0.4447128743541451
],
[
-0.44386888443482914,
0.7118271101730856,
-0.36251163812093035
],
[
-0.652206386863043,
-0.39358754278618674,
0.5561901356921566
],
[
0.5477821341656808,
1.3497104672772913,
0.9974935929543338
],
[
-1.2449260120874972,
-0.3875358341718846,
-1.0360838884950134
],
[
-0.2966985358516434,
0.8737683886695631,
-0.005629034084504828
],
[
-0.0688054142666343,
0.49426672701533064,
0.5733406884836335
],
[
-0.5614413483058964,
0.16841901102460627,
-0.3092945196089268
],
[
-0.11824139155682678,
-0.2648482427259176,
0.03822997853747978
],
[
-0.30594105587741044,
-0.351833667678771,
0.6778238772606162
]
]
| null | [
[
-18.192443383362615,
3.41497145190128,
5.196036286374307
],
[
3.41497145190128,
-19.215814905629927,
3.987205429620902
],
[
5.196036286374307,
3.987205429620902,
-10.481362776457052
]
]
| true | null | null | -111.68217 | null | 1.101395 | 2.846506 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:33:39 | 1483672518490831749643559296661486604027265502631442564378674725447062153089623140897470114824840620410707518263479194456896213329004664763323804839531604 | PO_1483672518490831749643559 | null | null | null | [
"data.056_set.000_5"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:20 | 10013611800481580825384234798641975993277068829614483704320262150634857369882858256923172964168506875465709460943285691697014720355036453011686184629895492 | CO_1001361180048158082538423 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag29Au3 | Ag29Au3 | A29B3 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.90625,
0.09375
]
| 2 | 32 | [
[
8.417667388916016,
0,
0
],
[
-0.24378818273544312,
8.728785514831543,
0
],
[
0.09617559611797333,
0.18788444995880127,
8.518080711364746
]
]
| [
[
1.96589994430542,
6.643219947814941,
4.262149810791016
],
[
2.0514700412750244,
4.502910137176514,
6.387959957122803
],
[
4.258029937744141,
0.09647999703884125,
4.257510185241699
],
[
-0.1566700041294098,
6.590610027313232,
2.121040105819702
],
[
-0.10770999640226364,
6.689080238342285,
6.3890700340271
],
[
4.055840015411377,
6.591670036315918,
2.125499963760376
],
[
6.30417013168335,
2.2683401107788086,
4.258820056915283
],
[
6.211219787597656,
4.404990196228027,
2.130660057067871
],
[
4.222760200500488,
2.3261899948120117,
6.393730163574219
],
[
6.227839946746826,
6.7324299812316895,
8.51494026184082
],
[
4.310959815979004,
0.1931300014257431,
8.516420364379883
],
[
6.263649940490723,
4.510509967803955,
6.387010097503662
],
[
2.177259922027588,
0.14246000349521637,
6.389699935913086
],
[
2.0956499576568604,
2.2739899158477783,
4.2582597732543945
],
[
2.037569999694824,
2.1848299503326416,
0.0026100000832229853
],
[
2.1317200660705566,
0.048969998955726624,
2.1244099140167236
],
[
8.167570114135742,
8.72622013092041,
0.0031300000846385956
],
[
6.1833600997924805,
6.646570205688477,
4.264249801635742
],
[
4.18474006652832,
4.5532097816467285,
8.513110160827637
],
[
1.9965399503707886,
4.411280155181885,
2.130160093307495
],
[
4.168950080871582,
2.224519968032837,
2.1279799938201904
],
[
-0.07283999770879745,
4.460519790649414,
4.259530067443848
],
[
6.3344597816467285,
0.0487699992954731,
2.1259799003601074
],
[
0.05087000131607056,
0.0949999988079071,
4.258649826049805
],
[
6.258009910583496,
2.186609983444214,
0.0040699997916817665
],
[
6.382629871368408,
0.14744000136852264,
6.389190196990967
],
[
4.133749961853027,
4.459010124206543,
4.264860153198242
],
[
8.377510070800781,
2.2327699661254883,
2.129739999771118
],
[
8.390520095825195,
4.551249980926514,
8.517250061035156
],
[
8.428489685058594,
2.323659896850586,
6.388539791107178
],
[
4.097400188446045,
6.687029838562012,
6.389699935913086
],
[
1.9196200370788574,
6.546840190887451,
0.0006500000017695129
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12171953027753385704991827558398762960771933572366055259683846913820687950171257556115852706177528655536661626478625064348790672993251223270224613681631261 | 1 | VASP | DFT-PBE-D3 | null | [
[
0.01710429668474375,
0.003519416119381759,
0.002165708888959132
],
[
0.005831349161197255,
0.001843027435782324,
0.001337471138023797
],
[
-0.014551820270912124,
-0.019856394926681654,
0.01750243636163632
],
[
0.00354101989677965,
0.0061213629782955695,
0.0053078465661898465
],
[
0.00925067470759655,
0.002038154652026321,
0.01319744805840687
],
[
-0.02287683629518361,
-0.006605809415704718,
-0.0005377119956594496
],
[
-0.0038588122278202623,
0.018365395585235735,
0.014786411235408657
],
[
0.0017245885329762241,
0.017549310958547254,
0.00030297387073149515
],
[
-0.009192237049609862,
-0.000936175242475454,
-0.00047016418348272155
],
[
-0.010323590709352177,
-0.00009085980031780638,
-0.011756293905056222
],
[
-0.023229260113464975,
-0.015005717349418291,
-0.0039835033958529956
],
[
0.0041835144077124005,
-0.002583369385475223,
0.005038164109497649
],
[
0.0002986639066952023,
-0.0016113004565065404,
0.010324665937116891
],
[
-0.010963046433054534,
0.0005943178347156785,
0.015646294698125382
],
[
0.0026813608683693684,
-0.004447168740193536,
-0.020619323545409303
],
[
-0.007637068102341672,
-0.014765268386937211,
0.0035229534747864607
],
[
0.0168775121395146,
0.004770323792896673,
-0.021244258492936444
],
[
-0.0160030806482585,
-0.009262558698597797,
0.005100766313462504
],
[
-0.011763007251856911,
-0.0020932942361121844,
0.0029764466968056217
],
[
0.033838270243886956,
0.014588765395712097,
-0.009011500979595308
],
[
-0.0021260448649270723,
0.016992694168231817,
-0.005663574370662535
],
[
-0.006372583601647165,
-0.0008069392525307216,
0.01358561163182809
],
[
0.007813406058091598,
-0.012962890566840345,
0.005226649685570047
],
[
0.007794291032314545,
-0.008327054772788034,
0.002142800645841763
],
[
-0.005095083060422366,
0.0014617617853997817,
-0.02521706644976479
],
[
0.0071235344328319,
-0.016758899657230916,
0.006107628098447079
],
[
-0.0025103543244756007,
0.009406593632283938,
-0.007682501407241759
],
[
0.011647444211520395,
-0.009672021046323385,
0.0017520017060246914
],
[
0.005357303808963286,
0.018697763830944923,
-0.011209767989645202
],
[
0.008636311845245414,
-0.001992197432634512,
0.005438952743487416
],
[
0.01269549198782335,
0.0030926678607055115,
-0.01916934362617299
],
[
-0.009878212426559403,
0.008762362297674277,
0.005390779284733749
]
]
| null | [
[
-38.39229040503447,
1.723928476219611,
-1.0487653401106751
],
[
1.723928476219611,
-39.71330371915116,
-1.082609553921846
],
[
-1.0487653401106751,
-1.082609553921846,
-38.67333988609504
]
]
| true | null | null | -101.837827 | null | 0.0179 | 0.037935 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:16:49 | 11489339220928949641788818080739169840904492995043493293704922941169463798338286980325144419444258184296834534824853663956444494129933400550462332667671226 | PO_1148933922092894964178881 | null | null | null | [
"deepmd_set.000_91"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:23 | 10015847101156046477867256615360010771405962902975812576989174964854923977207355765507984669340888603200233705112759145007944094576050842808705787103146821 | CO_1001584710115604647786725 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag13Au3 | Ag13Au3 | A13B3 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.8125,
0.1875
]
| 2 | 16 | [
[
5.177152633666992,
0,
0
],
[
2.588576316833496,
4.483546257019043,
0
],
[
0,
0,
8.454255104064941
]
]
| [
[
5.164859771728516,
0.006639999803155661,
0.005710000172257423
],
[
3.909179925918579,
2.2288200855255127,
4.241600036621094
],
[
5.189670085906982,
2.995150089263916,
6.314859867095947
],
[
2.5762200355529785,
3.006999969482422,
6.335239887237549
],
[
5.174570083618164,
4.475669860839844,
4.2078399658203125
],
[
1.3065199851989746,
2.232110023498535,
4.246429920196533
],
[
5.176980018615723,
2.9951000213623047,
2.1215600967407227
],
[
7.757160186767578,
4.475510120391846,
4.220489978790283
],
[
3.872450113296509,
0.7367200255393982,
6.348320007324219
],
[
6.468110084533691,
2.2639899253845215,
0.0006200000061653554
],
[
1.2706700563430786,
0.7465199828147888,
2.106600046157837
],
[
3.8889899253845215,
2.2322700023651123,
0.010999999940395355
],
[
3.8882200717926025,
0.7423999905586243,
2.11080002784729
],
[
2.6018900871276855,
0.0036899999249726534,
8.451669692993164
],
[
1.2902699708938599,
0.7499499917030334,
6.343679904937744
],
[
2.585200071334839,
2.985460042953491,
2.1132800579071045
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9559076507313809749854956956720429955106253839535951770648500561637067174193651939080093215163199214221714916043571036579667839381610646029980577721703760 | 1 | VASP | DFT-PBE-D3 | null | [
[
0.5834844368546792,
-0.06795433257156047,
-0.19062039518682494
],
[
-0.3823265158343175,
-0.013864153609586195,
-0.08105749724685161
],
[
-0.6187959558764682,
-0.3354467932916445,
0.3772511292655103
],
[
0.62996568119707,
-0.3971979766032804,
0.23977241009473105
],
[
0.07757855739559014,
0.18088004335217195,
0.011810141229155417
],
[
0.012563841305107048,
-0.01984503386092331,
-0.6180167493924273
],
[
-0.06828337392377262,
-0.21601333386683266,
0.21572139510226632
],
[
0.12391447130442056,
0.05554638766700182,
0.1553394013975692
],
[
0.2560611602123199,
0.6891077735187401,
-0.5472774876423777
],
[
-0.000922520565219462,
-0.4297456485428775,
-0.12304912796103973
],
[
0.37777362530185304,
0.2144896249096933,
0.2888011573891634
],
[
0.040353009380098045,
0.49019903792045166,
-0.6652263710251314
],
[
-0.2741028236925344,
0.2840959674031145,
0.46901940748450793
],
[
-0.6949356960884854,
-0.11157696685111364,
0.3907639329492667
],
[
-0.17009184995379575,
-0.004767394302272969,
-0.26592863595110533
],
[
0.10780787741570293,
-0.3179562391299242,
0.34269528901269736
]
]
| null | [
[
115.74862935078494,
0.07303899418103346,
0.0961388459405971
],
[
0.07303899418103346,
115.69520046205531,
-0.03675930904012337
],
[
0.0961388459405971,
-0.03675930904012337,
119.14870857585788
]
]
| true | null | null | -38.062129 | null | 0.553151 | 0.916488 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:05:40 | 4395569153738510188659100892384328132336736576424625645634977658653684488169612279054407916700976009596626784176065233609749755501933482975785313628783570 | PO_4395569153738510188659100 | null | null | null | [
"deepmd_set.000_107"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:21 | 10016779671709514361546058004649584666870405771026355878014162137820620328750641853712301020965907044812349115451364002116208642492491629366383318306683470 | CO_1001677967170951436154605 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag9Au7 | Ag9Au7 | A9B7 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.5625,
0.4375
]
| 2 | 16 | [
[
6.27333402633667,
0,
0
],
[
2.996253728866577,
5.324288368225098,
0
],
[
-0.29915207624435425,
0.030763814225792885,
10.351004600524902
]
]
| [
[
4.606840133666992,
0.8993200063705444,
2.584439992904663
],
[
6.120930194854736,
0.01696000061929226,
5.180870056152344
],
[
1.4692200422286987,
0.9020900130271912,
2.5797600746154785
],
[
5.9839301109313965,
5.338620185852051,
5.170370101928711
],
[
4.4886298179626465,
2.669250011444092,
5.171350002288818
],
[
5.943180084228516,
3.5729498863220215,
7.769350051879883
],
[
7.6189799308776855,
2.678070068359375,
5.171609878540039
],
[
3.1428699493408203,
0.0010900000343099236,
0.008799999952316284
],
[
6.10545015335083,
3.561880111694336,
2.591639995574951
],
[
7.470270156860352,
2.693510055541992,
10.349289894104004
],
[
1.3221299648284912,
0.9126700162887573,
7.772679805755615
],
[
2.8190701007843018,
3.5725700855255127,
7.754449844360352
],
[
4.453949928283691,
0.9031999707221985,
7.76347017288208
],
[
4.636899948120117,
2.659440040588379,
0.005909999832510948
],
[
2.6987099647521973,
5.35329008102417,
10.350069999694824
],
[
2.973939895629883,
3.5554099082946777,
2.5941200256347656
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5893574665027629490718271533728629652420243815600433036397161954214373204892842511409614820939718831454716785141476138464152556239983808710249943832208935 | 1 | VASP | DFT-PBE-D3 | null | [
[
0.01333402096074114,
-0.0028936846485327072,
0.0025676135912727546
],
[
0.0062658574278782195,
-0.016856976364933877,
0.041269490533170264
],
[
-0.0005396536714800011,
-0.01424996595932692,
-0.0061272967916759635
],
[
0.003116752188192004,
0.012132476589941002,
0.04920556139506606
],
[
-0.03304345562252276,
0.010668002961209698,
-0.026319406070760377
],
[
0.008902059735421807,
-0.01752977184451002,
0.01437487793545468
],
[
0.018025481058817953,
0.004724606053270254,
-0.0029428531189959594
],
[
-0.011250578319050996,
0.0042949533876248626,
-0.05470776754052968
],
[
-0.004295887579823635,
-0.003413811846510439,
-0.0011148369566775784
],
[
-0.023403459202709264,
-0.004245653571674374,
0.05466596662699811
],
[
0.01289411683921099,
0.006374130778508323,
-0.07055028281519453
],
[
0.008272077660963046,
-0.005966724526678836,
-0.03584973579908739
],
[
-0.017023903301565953,
-0.0000856555082461713,
-0.06312228982917434
],
[
0.041513934491343496,
-0.002242864915038224,
0.03814786377538944
],
[
-0.012185905188865198,
0.017702532576868244,
0.023285300504032883
],
[
-0.010456457106815174,
0.011616406934819558,
0.03723279572266826
]
]
| null | [
[
-29.75908355777029,
0.12948753205860397,
0.06552566015332023
],
[
0.12948753205860397,
-30.010644386737408,
0.08358142912171311
],
[
0.06552566015332023,
0.08358142912171311,
-29.01275564979252
]
]
| true | null | null | -52.179348 | null | 0.039773 | 0.072002 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:25:11 | 13402911022499590833903822967567457991600588254539414109856578101728493144247718967512636751653951015457704419270734629733683222758812411269676949305879609 | PO_1340291102249959083390382 | null | null | null | [
"deepmd_set.000_147"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:19 | 10017583171468199599880305502376060956970623625058644095620577945946910430439963993734139744142915673308401277921003305775610585312996379159371525206012525 | CO_1001758317146819959988030 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag12Au4 | Ag3Au | A3B | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.75,
0.25
]
| 2 | 16 | [
[
5.385632038116455,
0,
0
],
[
2.7904887199401855,
4.712190628051758,
0
],
[
0.07054122537374496,
-0.18280234932899475,
8.597254753112793
]
]
| [
[
1.4132800102233887,
2.3605599403381348,
0.014220000244677067
],
[
8.236760139465332,
4.521719932556152,
8.595259666442871
],
[
2.805490016937256,
2.990190029144287,
6.446919918060303
],
[
5.425519943237305,
-0.07667999714612961,
4.310060024261475
],
[
4.133739948272705,
0.6599599719047546,
6.445000171661377
],
[
2.6974799633026123,
0.000859999970998615,
0.005140000022947788
],
[
1.4120800495147705,
0.6580399870872498,
6.457029819488525
],
[
4.0853800773620605,
0.7468900084495544,
2.1461501121520996
],
[
1.4299099445343018,
2.2368199825286865,
4.295269966125488
],
[
2.7832698822021484,
3.1074600219726562,
2.1359798908233643
],
[
2.740950107574463,
-0.08110000193119049,
4.310770034790039
],
[
4.102709770202637,
2.3573100566864014,
0
],
[
5.497089862823486,
3.0063300132751465,
6.447179794311523
],
[
1.358389973640442,
0.7262499928474426,
2.148210048675537
],
[
5.462609767913818,
3.08735990524292,
2.141979932785034
],
[
4.100580215454102,
2.268310070037842,
4.29449987411499
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5582639410608026813940034864877544995796838241676252223887329482257095895041082152859691496824904545920707842156144901779084040192162845379332503838155637 | 1 | VASP | DFT-PBE-D3 | null | [
[
0.14298350201757792,
-0.14114689477581474,
-0.42947484605468267
],
[
0.14231564607536232,
-0.010510881016617296,
-0.33959387534069274
],
[
-0.22463593911793056,
0.2758799146451239,
0.26443360588258524
],
[
-0.09488837714444745,
-0.395546203335004,
0.026764520818351973
],
[
-0.43020149480405623,
-0.30273286789957443,
0.32943817389302166
],
[
0.1524354117972195,
0.183968559025888,
-0.3047061304338135
],
[
0.148319564825271,
-0.1491765620200954,
0.15670475176017062
],
[
-0.5593187238862427,
-0.2221266934125493,
-0.08435574781104362
],
[
0.12395884338549681,
0.4487066720691341,
0.08906419026519867
],
[
-0.42386396897001977,
-0.15682878159816568,
0.16765958556519833
],
[
0.1275344846251231,
-0.21378174526185872,
-0.03278256374331797
],
[
-0.19031683211851577,
-0.17805991592520928,
-0.17103639158699588
],
[
0.1997465587929619,
0.31258965870484984,
0.2002805504086073
],
[
0.4842299131564752,
0.1487948698854001,
-0.05455702887812232
],
[
0.257288997816797,
0.3853061716323789,
0.18299127803351023
],
[
0.14431140602777473,
0.014721702742939435,
-0.0007380990857969727
]
]
| null | [
[
63.74327342855503,
-2.2008596529291884,
-1.1378902823750519
],
[
-2.2008596529291884,
61.554151834109845,
2.717352476148581
],
[
-1.1378902823750519,
2.717352476148581,
76.72227502863241
]
]
| true | null | null | -47.825522 | null | 0.416527 | 0.620685 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:12:05 | 7439976940434475756661061574879757607548518221409423235471966576175169025028130420068849788899618966772849861245526663672783082279073300914502882412742051 | PO_7439976940434475756661061 | null | null | null | [
"deepmd_set.000_207"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:21 | 10018203446562460934105344185357429658604132539454365220262164477451942068527530129020542982114425012857613593963466986158532179375924410803568327589418212 | CO_1001820344656246093410534 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag23Au9 | Ag23Au9 | A23B9 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.71875,
0.28125
]
| 2 | 32 | [
[
8.527923583984375,
0,
0
],
[
-0.2223663479089737,
8.744312286376953,
0
],
[
0.13006553053855896,
0.09650450944900513,
8.570637702941895
]
]
| [
[
2.095679998397827,
6.6503400802612305,
8.564629554748535
],
[
4.126049995422363,
6.572289943695068,
2.1446499824523926
],
[
8.456830024719238,
6.629119873046875,
6.429100036621094
],
[
2.1958699226379395,
2.277590036392212,
8.569700241088867
],
[
6.194890022277832,
8.762789726257324,
2.1472299098968506
],
[
4.33351993560791,
0.054590001702308655,
4.289309978485107
],
[
2.009239912033081,
8.806159973144531,
6.422929763793945
],
[
-0.009560000151395798,
2.208169937133789,
2.148319959640503
],
[
6.390039920806885,
4.443439960479736,
6.428730010986328
],
[
-0.13276000320911407,
6.5859599113464355,
2.143009901046753
],
[
4.223219871520996,
4.420460224151611,
4.281290054321289
],
[
6.357289791107178,
6.649129867553711,
8.567090034484863
],
[
0.13356000185012817,
0.0989300012588501,
8.570210456848145
],
[
2.0434999465942383,
4.389880180358887,
2.146899938583374
],
[
2.169680118560791,
0.026580000296235085,
2.1476199626922607
],
[
4.187280178070068,
6.627039909362793,
6.418990135192871
],
[
6.41441011428833,
2.2427000999450684,
4.284629821777344
],
[
6.320650100708008,
4.392370223999023,
2.1449499130249023
],
[
0.06509999930858612,
0.0565200001001358,
4.281740188598633
],
[
6.493740081787109,
0.07678999751806259,
6.42818021774292
],
[
4.382009983062744,
0.10233999788761139,
8.565600395202637
],
[
6.293210029602051,
6.612760066986084,
4.2788801193237305
],
[
2.1521100997924805,
2.2312300205230713,
4.288919925689697
],
[
0.04910999909043312,
2.2511301040649414,
6.430530071258545
],
[
0.020490000024437904,
4.463059902191162,
8.565810203552246
],
[
2.11257004737854,
4.4466400146484375,
6.426060199737549
],
[
6.339379787445068,
2.1869800090789795,
0.007699999958276749
],
[
4.1608500480651855,
4.365320205688477,
0.0006699999794363976
],
[
4.238860130310059,
2.2169899940490723,
2.1374900341033936
],
[
8.479390144348145,
4.4193501472473145,
4.285429954528809
],
[
4.3125901222229,
2.2634999752044678,
6.428679943084717
],
[
2.0291800498962402,
6.606679916381836,
4.2836198806762695
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9948292198526602277884092204470845386995577363591407064283202831557379238768595210735886010989939559994763677436374990602719387905228168801915360790792546 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.0085671693175656,
-0.04317403583262888,
-0.00117053462829974
],
[
-0.016249768655515053,
-0.021666552174591618,
-0.014994003212729293
],
[
0.007982149000218153,
-0.023637295849720366,
-0.0034548329597965093
],
[
0.036532091492523906,
0.03796062441813808,
-0.030578668961280267
],
[
0.01582466670908229,
0.03860094245244361,
-0.03516914011184288
],
[
-0.013206738770081588,
0.0167559905680128,
0.006021424674342627
],
[
0.0035274029452392226,
0.04199021103866092,
0.006854480405943273
],
[
-0.034399210632564646,
0.02151838689017753,
-0.02452782708112472
],
[
-0.014754631728010115,
-0.01190693924662678,
0.001650091986899263
],
[
0.009868672794265964,
-0.033888003835747,
-0.007997360435103847
],
[
-0.03184102874636473,
-0.030983384028142987,
0.04118585507041992
],
[
-0.01089553914475896,
-0.027892411266142725,
-0.005070638772549725
],
[
-0.017736474972548082,
0.017968190124035284,
-0.009511642293131147
],
[
0.0138474217060349,
-0.005620979154249041,
-0.027695870070171325
],
[
0.005177514925853065,
-0.0016038751645013121,
0.0002217042578140935
],
[
-0.0011502198998069,
-0.042907586372989914,
0.020063787300742698
],
[
-0.013142180848384753,
0.01894981721560857,
0.02597659820109994
],
[
0.025069608872760128,
-0.006788567301760083,
-0.020947950759398527
],
[
0.0019418990963949601,
0.006248937015152372,
0.025184949907715568
],
[
0.004046715206676071,
0.027211481925543447,
0.012987866513630056
],
[
0.021667354630526464,
0.026101187329220482,
-0.013262612661137048
],
[
0.013045279912496167,
-0.024536996876435513,
0.0226381550215216
],
[
0.011135960680054385,
0.03351751850528555,
0.02343490458521822
],
[
0.001550247516648443,
-0.055532673163122506,
-0.01904202749996678
],
[
0.0077795851145083346,
0.039475522142103314,
0.04131303103414415
],
[
0.03242074967953526,
-0.005096413546283157,
0.01484508535001998
],
[
0.044721186297720594,
-0.03861664716875593,
0.007380765096072632
],
[
-0.04315028388405293,
0.0732276583538601,
0.005500918279356582
],
[
-0.01744271099442012,
-0.005229498799533399,
0.02660514326335771
],
[
-0.034629231915145366,
-0.005408659984830056,
-0.023454396993824587
],
[
-0.012692117385323588,
-0.03362162063011492,
-0.03665421559312192
],
[
0.013801799221604977,
0.018478671486766435,
-0.008535044760315332
]
]
| null | [
[
-45.06639352283041,
1.1569295274252887,
-0.9843959066960676
],
[
1.1569295274252887,
-45.794268751530026,
-0.4069033724871365
],
[
-0.9843959066960676,
-0.4069033724871365,
-45.30798494920585
]
]
| true | null | null | -105.401173 | null | 0.039751 | 0.085173 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:27:00 | 5065916747300481956861214137564184131424420812210738818050778126216753180711456600288544514344530949133034780581772591799190417210450696834865261199377629 | PO_5065916747300481956861214 | null | null | null | [
"deepmd_set.000_112"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:21 | 10019013303913561913600817574126322594208246914587925973656623394815792296766870035723243577495832409729650835581694657997275890663471866507211725918162770 | CO_1001901330391356191360081 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
7.049314022064209,
0,
0
],
[
0.053527336567640305,
7.209070682525635,
0
],
[
-0.0630023255944252,
0.11570116877555847,
6.814657688140869
]
]
| [
[
1.5168999433517456,
6.812069892883301,
4.168759822845459
],
[
1.1736799478530884,
2.0683600902557373,
5.075809955596924
],
[
4.0912699699401855,
4.146780014038086,
6.743120193481445
],
[
6.155660152435303,
4.776480197906494,
5.381919860839844
],
[
0.8036900162696838,
4.4641499519348145,
3.0420498847961426
],
[
5.589360237121582,
2.609499931335449,
3.7861900329589844
],
[
0.7255200147628784,
1.4214600324630737,
2.3659799098968506
],
[
3.518779993057251,
4.273330211639404,
4.06879997253418
],
[
2.8994200229644775,
5.537409782409668,
1.6157399415969849
],
[
1.016450047492981,
3.6454501152038574,
0.3441399931907654
],
[
4.9693098068237305,
7.082399845123291,
0.7308800220489502
],
[
3.931349992752075,
0.559220016002655,
3.3280699253082275
],
[
5.882919788360596,
2.069279909133911,
6.311610221862793
],
[
3.1666998863220215,
2.2848799228668213,
1.5299899578094482
],
[
3.225330114364624,
0.2612299919128418,
5.977819919586182
],
[
0.6057199835777283,
6.602779865264893,
0.04575999826192856
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11219840172487537352056539968368690792744812529897336699567568143318473784619997197288481595834433546401060537456339133634436626136779085264580018744325945 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.669381801323621,
-1.5581164597721486,
-0.5736610483173715
],
[
0.8588922541484312,
0.5473119451873405,
-0.3189709352804075
],
[
-0.3465654536954772,
-0.007136765560482733,
-0.3487456472031179
],
[
1.1444769886607047,
1.2013981445784494,
-0.9314216411165188
],
[
-0.3924231437673499,
-0.5056879278405382,
0.2706112319102915
],
[
0.36375000963788473,
-0.03525736154158743,
-1.67660228321212
],
[
-0.8081660508109957,
0.2215932623553849,
-0.7327842736262337
],
[
-0.4718230491139241,
0.4071323036586518,
-0.22143058080539238
],
[
-0.7824413414305167,
0.7166916630407373,
0.7561036267933261
],
[
0.3164128501355544,
0.366510793420985,
0.4845231994786094
],
[
4.835168327487286,
-1.1578931122901486,
4.849818726973459
],
[
0.456552357570628,
-0.8707954992229365,
0.27631380792758636
],
[
-0.1504020584125205,
-0.2941326251826889,
1.4073287259197074
],
[
-0.29361411868735543,
-0.21515382724084037,
0.0725832749980934
],
[
-4.02781202851321,
1.054273124654656,
-3.5922407567607446
],
[
-0.03262389741639634,
0.12926439066483897,
0.27857335042561915
]
]
| null | [
[
1.64366539859199,
0.6281512179469119,
4.533681356273573
],
[
0.6281512179469119,
-6.178564665366029,
-3.8091404455056495
],
[
4.533681356273573,
-3.8091404455056495,
3.8194762192416327
]
]
| true | null | null | -54.680073 | null | 1.688548 | 6.945525 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:14:24 | 606302347275351540800124081298264218785243344229943620498477430898121113758525384323608778854717000273015858568942657432737691161522856256577291282748538 | PO_6063023472753515408001240 | null | null | null | [
"data.018_set.000_4"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 10020237851780196374458563144652179824952396654547915703190978763004310815364681544294125831104032221714450313221466377598973738615112706008003524020999320 | CO_1002023785178019637445856 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag2Au30 | AgAu15 | A15B | [
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.0625,
0.9375
]
| 2 | 32 | [
[
5.5040202140808105,
0,
0
],
[
0.18735100328922272,
9.126075744628906,
0
],
[
0.49720385670661926,
-0.5005781054496765,
19.721914291381836
]
]
| [
[
3.043440103530884,
2.0779900550842285,
9.045289993286133
],
[
0.5107700228691101,
6.519539833068848,
14.023599624633789
],
[
4.336440086364746,
-0.19266000390052795,
8.241939544677734
],
[
0.2738899886608124,
-0.24804000556468964,
10.67870044708252
],
[
1.7962199449539185,
4.246200084686279,
13.147000312805176
],
[
1.6966500282287598,
-0.3114500045776367,
13.174500465393066
],
[
3.038990020751953,
-0.24186000227928162,
10.648200035095215
],
[
3.0991599559783936,
6.5921101570129395,
9.079890251159668
],
[
1.7933100461959839,
8.912599563598633,
8.255579948425293
],
[
4.467030048370361,
1.9999799728393555,
11.476499557495117
],
[
3.1031100749969482,
1.9432799816131592,
13.968700408935547
],
[
3.1428000926971436,
4.257160186767578,
10.667799949645996
],
[
4.4504499435424805,
4.381249904632568,
8.23904037475586
],
[
4.445690155029297,
6.683710098266602,
6.5213398933410645
],
[
1.6803200244903564,
4.33089017868042,
8.266670227050781
],
[
3.064879894256592,
8.9581298828125,
5.788400173187256
],
[
5.758920192718506,
2.050960063934326,
9.035380363464355
],
[
0.3823300004005432,
6.622089862823486,
9.06995964050293
],
[
1.6980400085449219,
6.65595006942749,
6.559609889984131
],
[
4.575709819793701,
4.215179920196533,
13.210700035095215
],
[
5.831940174102783,
8.961750030517578,
5.7671098709106445
],
[
1.7672499418258667,
6.580810070037842,
11.47920036315918
],
[
4.541250228881836,
6.586820125579834,
11.455400466918945
],
[
3.2490999698638916,
6.509819984436035,
13.968199729919434
],
[
3.0284600257873535,
4.380959987640381,
5.805170059204102
],
[
1.5931999683380127,
2.1296699047088623,
6.5323100090026855
],
[
0.39708998799324036,
4.292660236358643,
10.640199661254883
],
[
5.85867977142334,
1.9158200025558472,
13.930999755859375
],
[
1.7049700021743774,
1.9805799722671509,
11.429400444030762
],
[
4.614230155944824,
8.774629592895508,
13.210700035095215
],
[
4.330959796905518,
2.1167800426483154,
6.516510009765625
],
[
0.25536999106407166,
4.386919975280762,
5.777569770812988
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11999548026337299494762914060054462063668993253246128919673694727951805244005954249176191648738614063531250784616798813274933152034448093868193356111357187 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.19775640362516417,
-0.1949262288950775,
-0.3609687689277038
],
[
-0.1962887237154825,
-0.025524309695868004,
0.513971004852738
],
[
0.1926316024283663,
-0.1911879684103432,
-0.3808985880196872
],
[
0.0169974389471411,
-0.13544032086408297,
0.10458021505510628
],
[
0.13387202252276778,
0.04867771844589612,
0.7049990070740428
],
[
-0.0636944857661312,
-0.3236662348627255,
0.6454570702241389
],
[
-0.03342096378771926,
-0.10590637703207904,
0.22724282309519506
],
[
0.3002079705259152,
0.2043901976953092,
-0.38674272544099164
],
[
-0.14159823685450346,
0.1576249353894365,
-0.3720482666669963
],
[
-0.22813002226095985,
0.022560416368287196,
0.3580038644405252
],
[
-0.02275745267624366,
0.1452264248229389,
0.643951452407565
],
[
0.11015263587636487,
0.4012970185240604,
0.3271653200937485
],
[
-0.11018939702409841,
-0.24898323705024414,
-0.28141853935949124
],
[
-0.0065863474284174285,
-0.04324641281215386,
-0.5729852770248831
],
[
0.2674827431521858,
-0.0018411766907324607,
-0.6156649505239279
],
[
0.19198751769357897,
-0.0067696816270229315,
-0.8097554704023142
],
[
0.15517675698561842,
-0.04916444726482293,
-0.2841552821973452
],
[
-0.37808616314361726,
0.16059238737699588,
-0.45943905896114706
],
[
-0.09238099535630698,
0.022322996488368375,
-0.7368791482116728
],
[
-0.17852283610122283,
0.43549763115196677,
0.5261372321304998
],
[
0.10990253108830923,
-0.05223673886291455,
-0.6771814523493471
],
[
0.16907972109238556,
-0.16501554121664969,
0.8164253134687949
],
[
-0.0612950472624681,
-0.3621642205104779,
0.8487215403908657
],
[
-0.06351054977908441,
-0.11841583965750745,
0.39957959299606016
],
[
-0.17763573937391977,
0.21742392961295612,
-0.8920320938421691
],
[
-0.07302428536880358,
-0.3316099330849259,
-0.5498287387776984
],
[
-0.28036082633870846,
0.13393371058393783,
0.6334109396338197
],
[
0.053075864769005346,
0.19154485198399607,
0.8610852564770358
],
[
0.08431451839557107,
0.25827913155273363,
0.5646703442321345
],
[
0.20350400038251956,
0.050113665847141844,
0.5834655601165142
],
[
0.09835944922817977,
-0.2510088470116033,
-0.5395161119279863
],
[
0.21849468904554847,
0.15762143753181068,
-0.8393509911718119
]
]
| null | [
[
52.96673502783604,
-3.655857200776834,
-2.24282712978292
],
[
-3.655857200776834,
56.315481308876855,
2.437530570894077
],
[
-2.24282712978292,
2.437530570894077,
47.86257703366972
]
]
| true | null | null | -110.548802 | null | 0.611412 | 0.935173 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:15:47 | 12436035520196033698031302826314780470594295029910892056630460215679897182417874061511149226903120311899746902032105990598349580299419574872016300541320035 | PO_1243603552019603369803130 | null | null | null | [
"data.520_set.000_8"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:20 | 10020328044828200202763288932951058429457703465196954010234580157965837352900746528902093248331948965777159540304617499734844256216578217187779179892449297 | CO_1002032804482820020276328 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag16 | Ag | A | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
]
| [
"Ag"
]
| [
1
]
| 1 | 16 | [
[
8.066462516784668,
0,
0
],
[
0.23176534473896027,
7.912494659423828,
0
],
[
-0.18103183805942535,
0.20841823518276215,
7.822750568389893
]
]
| [
[
0.11686000227928162,
3.9521100521087646,
0.004269999917596579
],
[
8.065150260925293,
0.010230000130832195,
0.00014000000373926014
],
[
4.057799816131592,
4.063029766082764,
3.914330005645752
],
[
2.0512099266052246,
6.090099811553955,
5.865139961242676
],
[
1.949139952659607,
2.128809928894043,
5.8684401512146
],
[
8.202249526977539,
8.012720108032227,
3.913599967956543
],
[
3.94707989692688,
0.10429999977350235,
3.909519910812378
],
[
6.0584797859191895,
2.0298399925231934,
1.9550600051879883
],
[
6.095190048217773,
6.085410118103027,
5.878660202026367
],
[
6.183390140533447,
5.982530117034912,
1.9613399505615234
],
[
4.077320098876953,
8.114800453186035,
7.820499897003174
],
[
0.03302999958395958,
4.058110237121582,
3.9051198959350586
],
[
2.1400299072265625,
5.990340232849121,
1.952929973602295
],
[
5.963940143585205,
2.1306300163269043,
5.864309787750244
],
[
2.0276999473571777,
2.0316200256347656,
1.9599599838256836
],
[
4.144670009613037,
3.9725100994110107,
0.006630000192672014
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13162561238659072375290233721017873707367290141892696506261799781038487370690688210280298927470798298429799118083315266060749141915455841465808950893299965 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.0008126567496244853,
0.0007056538171271671,
0.003855785284421996
],
[
0.0010565306029322865,
0.0031780252285960693,
-0.0005498651471436777
],
[
-0.0016269647751666876,
-0.0028016695488472594,
0.00043990417866937516
],
[
0.0001791288907450058,
-0.00040778383272482344,
0.0013889433470411685
],
[
0.005467596400097403,
-0.003591625720126427,
-0.00010645921860077045
],
[
-0.0024410231277755623,
-0.00429740483667812,
-0.0008116952068991183
],
[
0.0017489354612963267,
0.005399980710462586,
-0.00026799451313299077
],
[
0.0018319971558416754,
-0.0007615582584223101,
0.0023193153992243335
],
[
0.002796197375573045,
-0.0010545691367178742,
0.0032978768233293577
],
[
0.0012144113626471906,
-0.002652430867706511,
0.0008216123514940803
],
[
-0.005167691850747165,
-0.0023527602274220523,
-0.002530091127993832
],
[
0.004163465605441017,
0.003997468004904713,
-0.005749191572691998
],
[
-0.00037827716390085843,
-0.001556657448425854,
-0.001156364040078638
],
[
-0.0035748580985321817,
-0.004717662906956931,
-0.001326815227012579
],
[
-0.003339235900448511,
0.0018182397563763354,
-0.00015112709487311417
],
[
-0.0011165551516601133,
0.008873754556007888,
0.00045716609013261855
]
]
| null | [
[
-32.80612792084838,
0.11908900199912106,
-0.04646611046158904
],
[
0.11908900199912106,
-32.762589369488175,
0.04557452265189475
],
[
-0.04646611046158904,
0.04557452265189475,
-32.969080267153956
]
]
| true | null | null | -36.442784 | null | 0.004691 | 0.008955 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:59:39 | 2081437110161612792783420529215574619671880783865438634574312149824266696370854276851333163482657766704173661952627257868424613851431955146814462521739458 | PO_2081437110161612792783420 | null | null | null | [
"deepmd_set.000_742"
]
| [
"DS_t0ec1irmeo59_0",
"DS_6e5ljaqa3cfr_0"
]
| 2023-12-01T23:16:22 | 100205195010179247890508549714875982938901554079608113147415765999504587428029048193885115640628660171730067859904631494923232737668412155510198278503189 | CO_1002051950101792478905085 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag14Au2 | Ag7Au | A7B | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.875,
0.125
]
| 2 | 16 | [
[
4.813311576843262,
0,
0
],
[
2.4910411834716797,
4.39915132522583,
0
],
[
-0.14669953286647797,
-0.13122200965881348,
8.172181129455566
]
]
| [
[
3.67002010345459,
2.187119960784912,
0.0071000000461936
],
[
3.5610899925231934,
2.090059995651245,
4.060850143432617
],
[
1.1761599779129028,
0.7134900093078613,
2.0433900356292725
],
[
2.330970048904419,
-0.06446000188589096,
4.067500114440918
],
[
2.375230073928833,
2.87893009185791,
6.142079830169678
],
[
3.522059917449951,
0.6606400012969971,
6.159609794616699
],
[
2.422329902648926,
4.3149800300598145,
4.076970100402832
],
[
4.793000221252441,
2.9029700756073,
2.0577199459075928
],
[
2.430799961090088,
2.915290117263794,
2.0034499168395996
],
[
7.15132999420166,
4.264570236206055,
8.161160469055176
],
[
1.1031399965286255,
2.063420057296753,
8.161259651184082
],
[
1.1092699766159058,
0.6460700035095215,
6.118159770965576
],
[
2.400909900665283,
-0.0001500000071246177,
0.041450001299381256
],
[
3.590440034866333,
0.704039990901947,
2.0418100357055664
],
[
1.1698800325393677,
2.1237499713897705,
4.096930027008057
],
[
4.767419815063477,
2.8324201107025146,
6.1345601081848145
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11553891817279662973960505064527745902711839822843925594675587000075959105316919250826594454999725281408272029468956322412004203947536490750235564586912622 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.5285594274396266,
-0.06454527953978373,
0.1961724744793996
],
[
0.35760578847809427,
0.48238254301996697,
0.5541286618831308
],
[
-0.15495151759289588,
0.5634022079130367,
-0.41636067434565116
],
[
0.29583483070697375,
-0.8078173385664409,
0.5266153985371793
],
[
-0.3714169344569507,
-0.41124320323823343,
-0.1184860952169188
],
[
-1.0026669373195405,
-0.17206887059752118,
-0.982098154281574
],
[
-0.08314717692778059,
-0.5295526126489759,
0.12525080870398717
],
[
1.3857085640819917,
0.4085106707095918,
-0.5264758741717231
],
[
-1.2629167626233937,
0.1581240423587942,
0.5579643545710719
],
[
0.5274332766576155,
-0.3330705272648947,
0.4571948004652244
],
[
0.46063753758040377,
-0.43997108738525764,
0.7038789290802206
],
[
0.7622189602469649,
-0.10738335062928611,
0.7461672476597495
],
[
-0.021330639262266075,
-0.3448494228986541,
-0.7748039078706079
],
[
-0.2655711272447646,
-0.0465795124420048,
-0.13580645088872442
],
[
0.1335629640676922,
0.08307337932406962,
-1.0277773959266203
],
[
-0.23252740286699405,
1.5615883618855937,
0.11443092268576142
]
]
| null | [
[
215.4711705231152,
-4.6514134902253215,
2.7745604835411855
],
[
-4.6514134902253215,
184.3599808602884,
3.1725831114430476
],
[
2.7745604835411855,
3.1725831114430476,
193.8353623059487
]
]
| true | null | null | -17.968477 | null | 0.946056 | 1.582947 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:23:54 | 9037228984173267538505609337487194378160455949767441925528135323151721714602449629062950297861316802393277274137123467978766190535785174434700160235187342 | PO_9037228984173267538505609 | null | null | null | [
"deepmd_set.000_32"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:23 | 10021803064342604111646654797262606813743099655091062076388752649536081072489843940273967386906940033445021933529040865190138743749503588727071291878406367 | CO_1002180306434260411164665 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag2Au14 | AgAu7 | A7B | [
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.125,
0.875
]
| 2 | 16 | [
[
4.941827297210693,
0,
0
],
[
2.4709136486053467,
4.279748916625977,
0
],
[
0,
0,
8.069971084594727
]
]
| [
[
2.4924800395965576,
2.8626999855041504,
6.065690040588379
],
[
3.705620050430298,
0.7221500277519226,
2.02810001373291
],
[
1.2364799976348877,
0.7039200067520142,
1.9959100484848022
],
[
2.4892001152038574,
2.864150047302246,
2.0326099395751953
],
[
4.9523701667785645,
2.8348000049591064,
6.03626012802124
],
[
4.94120979309082,
0.0024900001008063555,
4.03911018371582
],
[
3.686350107192993,
2.139509916305542,
4.035990238189697
],
[
1.246809959411621,
2.137470006942749,
8.040639877319336
],
[
1.2478899955749512,
2.126199960708618,
4.0627899169921875
],
[
2.474090099334717,
0.004310000222176313,
8.058460235595703
],
[
3.6961400508880615,
0.7219899892807007,
6.049829959869385
],
[
4.921390056610107,
0.01703999936580658,
0.005369999911636114
],
[
4.951720237731934,
2.849440097808838,
2.009629964828491
],
[
3.6851298809051514,
2.135699987411499,
0.004530000034719706
],
[
4.942920207977295,
4.2768402099609375,
4.02278995513916
],
[
1.2288199663162231,
0.7146900296211243,
6.082849979400635
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 20039848356174264839889000055848068400141235711530080793572269604867761504409353190553040606101472961691570676533355760430018605790030328869216374691286 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.4595813187051658,
0.3141276905390217,
-0.46102583366856315
],
[
-0.0372044053788054,
-0.32842535389433175,
-0.2541185514072882
],
[
0.3129309808294532,
1.068606187918712,
0.7606059372066533
],
[
-1.3260638498187194,
-0.5406058269258639,
-0.7090662066844077
],
[
-0.33524536448511055,
1.2044519015253101,
0.5649290520113599
],
[
-0.2628492845574483,
0.11336130136382025,
0.2382413964630661
],
[
0.9900281242794987,
-0.05686867200617791,
-0.06529284462510941
],
[
-0.5829194733021887,
1.080019079232844,
1.2095435761829738
],
[
-0.5084688957897753,
0.43523078296501694,
-0.8119091889432164
],
[
-0.05865037654294818,
-1.129665677722806,
1.10328421463998
],
[
0.02814828276313665,
-0.7214162220177921,
-0.34272311579741577
],
[
0.08963341491477292,
-0.8662211247161732,
0.2684097613246064
],
[
0.7715493265042283,
-0.21585631123671545,
0.16750222413745958
],
[
0.870076081843423,
0.8646398173111983,
0.10093838804179583
],
[
0.06009910124794723,
-0.36126329938056756,
-0.08597783558524148
],
[
0.4485496862436878,
-0.8600813488398376,
-1.6833910710005866
]
]
| null | [
[
293.28722211740643,
-0.738794595145081,
0.09443325800540166
],
[
-0.738794595145081,
293.3350022102948,
0.144398159711158
],
[
0.09443325800540166,
0.144398159711158,
307.0367267770487
]
]
| true | null | null | -6.510674 | null | 1.078663 | 1.94287 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:11:39 | 4928161792809749169660800254248473074959761638952001124312677972549653744183373106912921027441390307488545303914122872862731493624222181392043193839509384 | PO_4928161792809749169660800 | null | null | null | [
"deepmd_set.000_15"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:21 | 10021841834824814277892251365585458449165623392312778724557891120267873621236614800899915136761328859710000860305430003465462773359728444795120219286657668 | CO_1002184183482481427789225 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.098079681396484,
0,
0
],
[
0.081395722925663,
3.869859218597412,
0
],
[
-0.31536874175071716,
0.35231027007102966,
12.923067092895508
]
]
| [
[
0.07953999936580658,
3.8083999156951904,
8.166609764099121
],
[
1.3779000043869019,
3.9233899116516113,
10.2568998336792
],
[
3.905090093612671,
2.1040799617767334,
6.169869899749756
],
[
2.050729990005493,
0.2892700135707855,
1.733389973640442
],
[
3.97517991065979,
0.2755100131034851,
3.8743300437927246
],
[
0.10245999693870544,
2.161210060119629,
1.4702500104904175
],
[
1.9181400537490845,
0.30094000697135925,
6.157549858093262
],
[
1.8816699981689453,
2.2989299297332764,
12.584199905395508
],
[
1.874500036239624,
2.211829900741577,
3.810260057449341
],
[
2.180959939956665,
1.8479199409484863,
8.128700256347656
],
[
3.5316998958587646,
1.9800599813461304,
10.414199829101562
],
[
0.01865999959409237,
0.4599199891090393,
12.669400215148926
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10027441605063807676879558534401145405125781827404942721362573619818107113088051627276939200947561866533261918893617808503098004918499898829081606426749098 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.8364806448726456,
0.016094707187677693,
-1.1152517700659006
],
[
2.361922615645271,
-0.1667631864211303,
1.9102626340496673
],
[
1.2005726435264554,
0.3378793713458085,
-2.089606794515618
],
[
1.2553558548029808,
-0.9066888467708623,
1.7865115368896196
],
[
-0.4718248234026767,
-0.0031754410537246595,
0.1560923784210813
],
[
-0.8578932703287512,
-0.26059379585419046,
2.843420607556583
],
[
-0.6413115015864058,
-1.8067328440374628,
-2.339222949308492
],
[
1.143426029884421,
0.8984094283048885,
-1.488381946974386
],
[
0.44773534624928685,
0.1020032361219505,
0.4499931213152414
],
[
-1.402286889514605,
1.3320669149362554,
2.022235961790733
],
[
-0.35814801131775786,
0.33092099269767417,
0.3018426489881949
],
[
-1.8410673043820902,
0.12658040231628015,
-2.43789437016428
]
]
| null | [
[
12.364966397461544,
0.38745139799908584,
2.522002344530888
],
[
0.38745139799908584,
12.662173968214143,
0.9152789302523886
],
[
2.522002344530888,
0.9152789302523886,
20.042962183689898
]
]
| true | null | null | -44.223934 | null | 2.074187 | 3.057594 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:59:40 | 11909705732905084172220121888854022102194146877655892077921989607521587526280083819976528170926745364765295737902931244419690601644892605496251023611139354 | PO_1190970573290508417222012 | null | null | null | [
"data.027_set.000_98"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 10022169774597418309771331842182251234343487618853233914885946021090929302692757828327995745644742509390268868094617436473050870363450974053929150684352972 | CO_1002216977459741830977133 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
4.912153720855713,
0,
0
],
[
2.4259562492370605,
4.3922810554504395,
0
],
[
-0.17548783123493195,
-0.030858086422085762,
8.210041999816895
]
]
| [
[
4.804470062255859,
4.370810031890869,
4.099890232086182
],
[
4.845719814300537,
2.9298300743103027,
2.0517001152038574
],
[
4.7652997970581055,
2.9072799682617188,
6.1650800704956055
],
[
5.945680141448975,
2.1712400913238525,
8.20580005645752
],
[
2.42726993560791,
4.3914899826049805,
0.004769999999552965
],
[
3.4977500438690186,
2.160830020904541,
8.20497989654541
],
[
6.034719944000244,
2.1807000637054443,
4.101039886474609
],
[
2.398129940032959,
2.9202699661254883,
2.045789957046509
],
[
3.5881400108337402,
2.1778199672698975,
4.095970153808594
],
[
3.5475399494171143,
0.7043899893760681,
6.158569812774658
],
[
2.465709924697876,
0.007369999773800373,
0.00015999999595806003
],
[
3.6248700618743896,
0.7210900187492371,
2.0621299743652344
],
[
2.3022499084472656,
2.904589891433716,
6.156410217285156
],
[
1.1752099990844727,
0.726580023765564,
2.057080030441284
],
[
1.0857199430465698,
0.711679995059967,
6.147580146789551
],
[
7.2455902099609375,
4.375669956207275,
4.102980136871338
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5164094571427562268986235289715194487512028815210997639889853939974654513969483687336449285980100532361029323181430162771349580629790249320719996092976815 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.7782687653548106,
-0.05657833526505986,
0.49479071721097706
],
[
0.21910739358636946,
-0.22581579519048614,
-0.31476945838529424
],
[
-0.4871211592995657,
0.27991711590777996,
-0.4860749794120198
],
[
0.23732923615928414,
-0.6485292654666672,
0.2621374450533327
],
[
0.3837990003396671,
-0.2163604916481116,
-0.15429294037830743
],
[
-0.21026678538973895,
0.00916346008537642,
0.21138740895836036
],
[
0.3834107194934365,
-0.45191785250237887,
0.03946352517648843
],
[
-0.2741396296124115,
0.2363927603470408,
0.11986985862528693
],
[
-0.4591521778103704,
0.0009156559090266747,
0.6057487417158237
],
[
-0.07096980056290933,
0.6046677400055606,
-0.17464817020536702
],
[
-0.7342951525250896,
-0.27472257369312525,
-0.06296751171882851
],
[
0.5759612211101839,
0.5384372362427529,
-0.5412287861363799
],
[
0.48650387656840427,
0.17281824374095728,
-0.1189402261321484
],
[
-0.1755698984735992,
0.5049894208434172,
-0.22784913827825842
],
[
0.3603244317674764,
0.037452699366665045,
0.3182834290417217
],
[
0.5433525116949949,
-0.5108169354632238,
0.029118132575267748
]
]
| null | [
[
282.4377667622917,
1.6996267905802696,
5.02708992596938
],
[
1.6996267905802696,
260.50671424355863,
0.8707129982620812
],
[
5.02708992596938,
0.8707129982620812,
277.1794307247869
]
]
| true | null | null | -14.844851 | null | 0.62918 | 0.956334 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:33:44 | 7980922004580273542055035433719231971121451797946290596128526604979735376923216806086266670725351439966807885489582552896069549670484966936954401077409601 | PO_7980922004580273542055035 | null | null | null | [
"deepmd_set.000_123"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 10022718737319888308332334366798580339945648811025952193447986233223487040140384970161286497941312356763735360621720483161819745134845516662093347254984714 | CO_1002271873731988830833233 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
AgAu15 | AgAu15 | A15B | [
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.0625,
0.9375
]
| 2 | 16 | [
[
8.48639965057373,
0,
0
],
[
0,
8.48639965057373,
0
],
[
0,
0,
8.48639965057373
]
]
| [
[
4.253039836883545,
4.2479400634765625,
4.246669769287109
],
[
6.366730213165283,
2.119960069656372,
2.1228599548339844
],
[
6.362989902496338,
2.115679979324341,
6.370850086212158
],
[
8.483980178833008,
8.484160423278809,
4.23675012588501
],
[
8.481510162353516,
4.252810001373291,
4.246300220489502
],
[
2.12034010887146,
6.367650032043457,
6.368239879608154
],
[
4.242109775543213,
0.0004799999878741801,
0.0065899998880922794
],
[
0.006909999996423721,
4.241219997406006,
8.479619979858398
],
[
2.1214001178741455,
2.1232900619506836,
2.1157400608062744
],
[
6.368249893188477,
6.35821008682251,
2.1195600032806396
],
[
4.241569995880127,
0.0002099999983329326,
4.247550010681152
],
[
4.242929935455322,
4.243659973144531,
0.002309999894350767
],
[
2.120300054550171,
6.3666300773620605,
2.1157801151275635
],
[
6.3625898361206055,
6.364039897918701,
6.36352014541626
],
[
8.48449993133545,
8.485349655151367,
0.002050000010058284
],
[
2.122889995574951,
2.1220600605010986,
6.361989974975586
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11983493985699327242866355622849222155328053666461290873726962919836654044134369080083569636219911979466375911205346469908596654051629098163346321598228255 | 1 | VASP | DFT-PBE-D3 | null | [
[
0.001089277588321027,
-0.00016595103841539078,
-0.0006601830692804537
],
[
0.06236608641767129,
-0.06428754126387515,
-0.0615204803433927
],
[
0.05816578361849875,
-0.06575594630184636,
0.066735634966653
],
[
-0.00169920513455567,
-0.003376226030726266,
-0.007114804881586173
],
[
-0.007901675333786048,
0.010735457800424774,
0.0023121376288990263
],
[
-0.0625321397652165,
0.06109661039534627,
0.0643109722451588
],
[
-0.000681495326025316,
0.00030680096391092577,
0.004061926049521978
],
[
0.008658489227223856,
-0.0011537965003037454,
-0.0056811956311932695
],
[
-0.05892144114086101,
-0.060678447780320444,
-0.06817101675811446
],
[
0.0662816450049386,
0.056352005644333354,
-0.0609711220916254
],
[
-0.0018579505040269132,
0.001305094042427369,
0.006904263406083265
],
[
-0.0016609663655207801,
0.0010060733591479726,
0.0036622733781718105
],
[
-0.061908549668093664,
0.06367441934525303,
-0.06788965546552946
],
[
0.06199264460970126,
0.060787392950871544,
0.0589203028971734
],
[
-0.0017084778105346187,
-0.000575185568076851,
0.0038418790895880513
],
[
-0.059689025471036175,
-0.05927276131394968,
0.06125006804528179
]
]
| null | [
[
-40.430275325243564,
0.01019234152721424,
-0.0043419782106997205
],
[
0.01019234152721424,
-40.43044065263431,
0.001228020789527569
],
[
-0.0043419782106997205,
0.001228020789527569,
-40.42702813142739
]
]
| true | null | null | -32.771606 | null | 0.057261 | 0.111786 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:22:15 | 3365881887144418283994031383455334912010679229662233115676712851195063942648675724834971516363866431083882508483870154965705529846990100535368112370711636 | PO_3365881887144418283994031 | null | null | null | [
"deepmd_set.000_78"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:20 | 10023721822728945786063277641685754358635904412086289138170082679985034484224468299520360365281788723292677740394045516935723859290433369159658604706249948 | CO_1002372182272894578606327 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag10Au6 | Ag5Au3 | A5B3 | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79
]
| [
"Ag",
"Au"
]
| [
0.625,
0.375
]
| 2 | 16 | [
[
7.031486511230469,
0,
0
],
[
-0.1518576741218567,
6.927430629730225,
0
],
[
0.06509722024202347,
0.10522478818893433,
6.908680438995361
]
]
| [
[
3.6560399532318115,
6.729219913482666,
6.415050029754639
],
[
0.22262999415397644,
3.040940046310425,
3.854069948196411
],
[
2.2616798877716064,
1.6964999437332153,
5.476170063018799
],
[
6.622039794921875,
3.4468600749969482,
6.528079986572266
],
[
4.006100177764893,
0.700439989566803,
3.4799299240112305
],
[
0.23228000104427338,
0.7543200254440308,
3.9481499195098877
],
[
1.046929955482483,
5.221920013427734,
2.392090082168579
],
[
3.965049982070923,
3.228600025177002,
6.616909980773926
],
[
5.637159824371338,
5.501279830932617,
2.19242000579834
],
[
1.820870041847229,
1.7184499502182007,
1.8484599590301514
],
[
4.829549789428711,
5.021679878234863,
4.574210166931152
],
[
5.698249816894531,
1.5748300552368164,
5.368350028991699
],
[
1.224310040473938,
5.769370079040527,
4.875529766082764
],
[
0.18038000166416168,
0.5749499797821045,
0.0859299972653389
],
[
3.1583199501037598,
3.3694300651550293,
3.7387399673461914
],
[
4.927110195159912,
1.2022099494934082,
1.3806699514389038
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10108457925866407430337430659425517799408765070190473567907809555278981212121825216279289235015085266372115857312122963884138596804853231905479880022558234 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.2785057691635303,
-1.1885022555841618,
0.223254944494676
],
[
0.3179130234949867,
5.31964437122257,
-1.1214599984538682
],
[
-1.0835579610705395,
-0.5405849255737956,
0.383902486871046
],
[
2.0377547070122555,
3.4668410584775997,
2.1893588842060434
],
[
-1.7694753873759386,
-1.477446731317961,
2.948205133905764
],
[
2.302343169398562,
-4.983003770584022,
-5.300266630459565
],
[
1.9874872327954514,
-0.2620077796124921,
-1.5516434398403214
],
[
-0.5279599309976115,
1.423584730479625,
0.9336583488338212
],
[
-1.4442195725060325,
0.39514211805261124,
-1.438093040360004
],
[
0.5621288218279671,
0.25987228964062814,
-0.10924885169393947
],
[
1.0820700266216887,
1.0414211266978788,
1.5700355538241966
],
[
-7.445694875862084,
0.07382222033276624,
0.5128721437445856
],
[
1.6721460945587916,
-2.2883847575541694,
2.684592701368797
],
[
2.1787256390889067,
-2.2684456785356586,
2.2020157075635773
],
[
-0.9556223382505369,
-0.10953560323904689,
-1.603478150748944
],
[
1.364468819160036,
1.137583408283695,
-2.523705495232637
]
]
| null | [
[
17.058352912066116,
-0.4386757290599578,
-3.244791383980219
],
[
-0.4386757290599578,
18.72536378260399,
0.37246262829819465
],
[
-3.244791383980219,
0.37246262829819465,
20.662929693993775
]
]
| true | null | null | -44.915409 | null | 3.329179 | 7.630461 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:42:56 | 3746433391042478219186183629637218419073787616347429123173485599663808163968442060963296439979402604552153158647965086765323692048007985810779323003464213 | PO_3746433391042478219186183 | null | null | null | [
"data.442_set.000_1"
]
| [
"DS_t0ec1irmeo59_0"
]
| 2023-12-01T23:16:20 | 10023784936684933374913221657412938438089023017703649958381401852167671549378125486896220010277489746694191559216622463555851380180248879776876396958393201 | CO_1002378493668493337491322 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag32 | Ag | A | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
]
| [
"Ag"
]
| [
1
]
| 1 | 32 | [
[
8.074588775634766,
0,
0
],
[
0.23591303825378418,
8.473760604858398,
0
],
[
-0.19548308849334717,
-0.08396678417921066,
8.34771728515625
]
]
| [
[
0.04603999853134155,
6.175250053405762,
6.390439987182617
],
[
5.882040023803711,
0.2750700116157532,
2.1455399990081787
],
[
6.498559951782227,
3.9243099689483643,
2.4354701042175293
],
[
2.11299991607666,
6.38031005859375,
0.034949999302625656
],
[
8.07664966583252,
0.3118099868297577,
0.10805000364780426
],
[
3.805490016937256,
4.201809883117676,
4.234610080718994
],
[
1.7275700569152832,
0.008589999750256538,
6.563449859619141
],
[
2.191279888153076,
0.2025199979543686,
1.7424700260162354
],
[
-0.06669999659061432,
3.962290048599243,
8.297630310058594
],
[
4.112520217895508,
0.03627999871969223,
4.163690090179443
],
[
4.324810028076172,
8.328800201416016,
8.300740242004395
],
[
1.782099962234497,
2.0982298851013184,
4.3055901527404785
],
[
2.115530014038086,
2.303689956665039,
0.047860000282526016
],
[
8.095370292663574,
8.27085018157959,
4.355030059814453
],
[
4.032289981842041,
1.7172900438308716,
6.226250171661377
],
[
1.9523799419403076,
3.9828600883483887,
6.3717498779296875
],
[
3.916179895401001,
6.109729766845703,
6.299379825592041
],
[
5.881070137023926,
4.253789901733398,
5.882820129394531
],
[
7.761199951171875,
2.1926701068878174,
6.104479789733887
],
[
3.9220499992370605,
2.2240800857543945,
2.2858099937438965
],
[
2.1675000190734863,
6.5429301261901855,
4.331709861755371
],
[
5.898709774017334,
6.189040184020996,
4.019519805908203
],
[
6.029230117797852,
2.177489995956421,
4.149990081787109
],
[
7.95989990234375,
6.490789890289307,
1.9777499437332153
],
[
6.412590026855469,
8.368300437927246,
6.222229957580566
],
[
2.0865800380706787,
4.571020126342773,
2.1414599418640137
],
[
0.2522999942302704,
4.087210178375244,
4.174290180206299
],
[
7.896430015563965,
1.9882299900054932,
2.166759967803955
],
[
4.278800010681152,
6.169710159301758,
1.8746600151062012
],
[
5.859630107879639,
1.9367200136184692,
8.10027027130127
],
[
4.297790050506592,
4.049890041351318,
8.221579551696777
],
[
6.160729885101318,
6.090640068054199,
8.251399993896484
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11391483097875296571334387145504221774223510607135557486958862613333312960713702614584639005110790224746142153263769394635175442221923738983489372222134364 | 1 | VASP | DFT-PBE-D3 | null | [
[
0.17080970990998032,
-0.12246601435838811,
-0.6585376515527661
],
[
0.1448790347876135,
-1.0872722875108984,
-0.33185379782548025
],
[
-2.4301815599279166,
3.309926709186804,
-2.220464695508395
],
[
0.15298010379762544,
-0.06742387039446442,
0.07997683641225438
],
[
-0.12089773498970041,
-0.989705348189101,
-0.19841200336470954
],
[
-0.16275732649343247,
-0.11372399058792866,
-0.2980201349865357
],
[
0.3654967713238604,
-0.0638064519508838,
-0.6690052775881905
],
[
-0.22060328518203126,
-0.7988889154057611,
1.0158893709800723
],
[
-0.6201643837750754,
0.5279752774703562,
0.4097048296477219
],
[
-0.8108099872044017,
-0.5249774195302687,
-0.052909898434622925
],
[
-0.38041735630087675,
-0.5040357516798426,
-0.2309522224164487
],
[
1.2919261115689535,
-1.6817464560859086,
-0.34789221262305314
],
[
0.5909397151019813,
-0.2757214672390634,
0.14157199738918644
],
[
0.881429876432952,
0.08669223682226704,
-1.3548212903487056
],
[
-0.8410779866392133,
0.8555897449400256,
-0.24921464973621113
],
[
0.41025265604944383,
0.501910718517501,
-0.009309202672264216
],
[
0.25139812578160886,
0.7450085497609195,
0.5027208542001194
],
[
0.7502115117825721,
-0.07511520608667038,
1.1146657686246926
],
[
0.8477293413377827,
-0.31762514555586735,
0.8705318502036978
],
[
0.0009184496054623695,
0.5271431145255764,
-0.4080142465771939
],
[
-0.31216436009074144,
0.04687535570887129,
-0.6093810969749388
],
[
0.5939039022158003,
0.5489675888849159,
0.2007372485465165
],
[
-1.0159387755108127,
-1.324082430171573,
0.9075445044428289
],
[
0.5733864931772301,
0.08657483964449303,
0.5935155966589521
],
[
-1.2890939049707952,
-0.5392439974370384,
0.7833760071162851
],
[
-0.37949946888558683,
-0.4721688325680935,
-0.35971062280522376
],
[
-0.10720435027557076,
1.8776166596869264,
0.6342508490432083
],
[
2.5467590331408707,
-1.3939100999816167,
-0.27782120364456353
],
[
0.023933142159114393,
0.36977047571604654,
-0.08936289667861665
],
[
0.48463576538286474,
0.46721804513216403,
0.9484982434895333
],
[
-0.8556570608747953,
0.13067918259114356,
0.39020538021961454
],
[
-0.5351240911569546,
0.26996524202471206,
-0.22750516407844865
]
]
| null | [
[
5.5162942119628635,
-6.20737810147463,
2.4804117504379417
],
[
-6.20737810147463,
2.3138216106276452,
0.1137858850779358
],
[
2.4804117504379417,
0.1137858850779358,
4.975835879497904
]
]
| true | null | null | -97.664168 | null | 1.181088 | 4.668175 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:00:44 | 11343941917530318507748775963310407075705536414111171824070772054534463189049364932219471284678890711614582380737478819820146426877225302882577799391493382 | PO_1134394191753031850774877 | null | null | null | [
"data.003_set.000_6"
]
| [
"DS_t0ec1irmeo59_0",
"DS_6e5ljaqa3cfr_0"
]
| 2023-12-01T23:16:22 | 10024062201147359046862679402476289201892498609342405558234835999957391234154112083633744689703766766062963256782230536257112753272073717872730429321284555 | CO_1002406220114735904686267 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
Ag16 | Ag | A | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
]
| [
"Ag"
]
| [
1
]
| 1 | 16 | [
[
7.331436634063721,
0,
0
],
[
0.20068831741809845,
7.064905166625977,
0
],
[
-0.0460275299847126,
-0.21669144928455353,
7.224618434906006
]
]
| [
[
5.543560028076172,
1.71042001247406,
1.8046300411224365
],
[
5.61260986328125,
5.130780220031738,
5.413980007171631
],
[
1.8476500511169434,
1.6075799465179443,
5.42041015625
],
[
3.719670057296753,
3.3119800090789795,
7.220530033111572
],
[
3.7455899715423584,
3.4298200607299805,
3.613909959793091
],
[
5.511209964752197,
1.6065499782562256,
5.421130180358887
],
[
3.652240037918091,
-0.10693000257015228,
3.622499942779541
],
[
7.407299995422363,
3.430540084838867,
3.6131999492645264
],
[
1.8589799404144287,
1.7150399684906006,
1.816540002822876
],
[
7.423699855804443,
3.5327200889587402,
0.008329999633133411
],
[
1.9677200317382812,
5.249929904937744,
1.8050899505615234
],
[
1.9549599885940552,
5.136539936065674,
5.410160064697266
],
[
-0.04523000121116638,
-0.20915000140666962,
7.224579811096191
],
[
5.643899917602539,
5.243529796600342,
1.80594003200531
],
[
7.504590034484863,
6.955570220947266,
3.6144700050354004
],
[
3.6127800941467285,
-0.21651999652385712,
7.221159934997559
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12169372139657503396564223892602629033554618574198309189806981501921623650134314915448522223340381252035625591223198326991505312659944780134431611239212258 | 1 | VASP | DFT-PBE-D3 | null | [
[
-0.007900029724935906,
0.002627108417893807,
0.0020980932058308
],
[
0.002264563583368153,
0.004333249828093474,
0.0068573469689704675
],
[
-0.0027343682362191623,
-0.00019034266097365225,
-0.001880235626559056
],
[
-0.0015217706030195705,
0.0052006714391487205,
0.006904310448681235
],
[
-0.0012108757790502166,
-0.005602349895780939,
-0.006511601371126047
],
[
0.003591643719661723,
-0.0006993771620362253,
-0.0008189955872084588
],
[
-0.004994106735722224,
0.00019912425452874656,
-0.00795702356673348
],
[
0.0021978803555584136,
-0.0014975019366415994,
0.0014997281819111555
],
[
0.010093296747354583,
-0.004485642564018162,
-0.0029205633584355566
],
[
0.004104771158233037,
-0.002850616713394479,
-0.006083938240406421
],
[
0.00566394465999772,
-0.0018538605884928726,
-0.0005987519462381939
],
[
-0.006018284268987939,
0.0033811816299831525,
0.00646367813596532
],
[
0.002364448391833866,
-0.0056477581553505355,
-0.00502323385143322
],
[
-0.008881338627962511,
0.004795091182123912,
0.00013040553164590102
],
[
0.0012982432054224869,
0.0010122104903096333,
0.002618078494498899
],
[
0.0015829819827082024,
0.0010868125005769295,
0.005423703092514954
]
]
| null | [
[
-27.7616290764162,
-0.5013916789907313,
-0.08543400222500913
],
[
-0.5013916789907313,
-27.84475088857896,
0.5193944824412995
],
[
-0.08543400222500913,
0.5193944824412995,
-27.640303467919054
]
]
| true | null | null | -45.458138 | null | 0.007224 | 0.011425 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:19:47 | 8307131982029367939335065159078850710252703246630448663514307753296410588614789234223008047576558181456993296706218295569918206589652175876720049979844326 | PO_8307131982029367939335065 | null | null | null | [
"deepmd_set.000_262"
]
| [
"DS_t0ec1irmeo59_0",
"DS_6e5ljaqa3cfr_0"
]
| 2023-12-01T23:16:21 | 10024433663940751030139470925155180371763643431635288384458925311995631348857365953613074591036236343850169650352525621757700225482725525721455249819377567 | CO_1002443366394075103013947 | AgAu-nanoalloy_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag",
"Au"
]
| 2 | 51,766 | 51,771 | 1,188,220 | 0 | 51,766 | 0 | 51,766 | 0 | 51,766 | -68.544468 | 1,402.940203 | 0 | 2023-12-01T18:18:50 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.45979784888320346,
0.5402021511167966
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy', 'other': None} | 10.60732/a222a0f6 | 3481311511156556191035265306681170184294725465275752597341925511358567169350018029706492209753559675591025445233267163801275321275902414163540327935897054 | DS_t0ec1irmeo59_0 | AgAu-nanoalloy_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_t0ec1irmeo59_0 |
End of preview. Expand
in Data Studio
Dataset
AgAu-nanoalloy MSMSE 2021
Description
Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, Han Wang
Publication
https://doi.org/10.48550/arXiv.2108.06232
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy
License
Lgpl-3.0
Number of unique molecular configurations
51771
Number of atoms
1188220
Elements included
Ag, Au
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. AgAu-nanoalloy MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/a222a0f6
- Downloads last month
- 5