chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | 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
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | 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
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
3.902400016784668,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
10.757920265197754
]
]
| [
[
0.00761000020429492,
0.0038999998942017555,
0.4163399934768677
],
[
3.895550012588501,
1.9485100507736206,
9.335089683532715
],
[
1.9507700204849243,
3.8976800441741943,
9.329050064086914
],
[
1.9350600242614746,
1.9334399700164795,
0.4326300024986267
],
[
1.9414499998092651,
1.9501299858093262,
4.006279945373535
],
[
0.004660000093281269,
1.9561699628829956,
5.758080005645752
],
[
0.004989999812096357,
0.01104000024497509,
4.00393009185791
],
[
1.9579399824142456,
3.9020400047302246,
2.1974799633026123
],
[
1.9590200185775757,
3.8988800048828125,
5.761340141296387
],
[
3.900059938430786,
1.9589699506759644,
2.198889970779419
],
[
0.006399999838322401,
0.005499999970197678,
7.562860012054443
],
[
1.948490023612976,
1.9481300115585327,
7.545559883117676
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11809875305061049937217513769161362552643741795401005720025751405635305088566931876426840616452695965893666941807423390284735250986091779481115497797952106 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.21911447242361834,
-0.1796025921944047,
-0.7887250698733276
],
[
-0.02537130786135211,
0.1136332313937503,
0.838728667018878
],
[
0.07870104399128686,
-0.08563177651785482,
0.9508140296769072
],
[
0.30210237664687317,
0.3288918494625027,
-1.1063710042112378
],
[
0.24395923656469157,
0.06522780688809751,
-0.7224137701841368
],
[
-0.15720169651440083,
0.012264729804235052,
0.5705507528144027
],
[
-0.07650567029038005,
-0.1281507040065305,
-0.6714805020351708
],
[
-0.007900689354096949,
-0.10789992855220086,
0.40502798474820295
],
[
-0.004154403482242969,
0.05244449031389351,
0.4938467572802182
],
[
-0.12492936269299787,
-0.006180512881994862,
0.37568151370313946
],
[
-0.09442715088141881,
-0.10879867784145111,
-0.3534708760040887
],
[
0.08484213168791446,
0.043802086925925625,
0.007809654421065446
]
]
| null | [
[
72.47831855026564,
0.021422267296571693,
-0.030789375081524222
],
[
0.021422267296571693,
72.48135876141964,
-0.013845906896602292
],
[
-0.030789375081524222,
-0.013845906896602292,
77.22557336618685
]
]
| true | null | null | -38.959975 | null | 0.639188 | 1.193102 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:43:05 | 7256648550891221616406583357684639189929354104006690588622266498842743527570359320678824201080553705839802992686100817735137378862039138040295099993118099 | PO_7256648550891221616406583 | null | null | null | [
"data.024_set.000_71"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 906228526911846520406440860256965559866319927690178094268229865010568181643114753024129369038033477140376698508519219129036943456368184077885071305926843 | CO_9062285269118465204064408 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.544434070587158,
0,
0
],
[
0.10825289040803909,
6.501424312591553,
0
],
[
-0.13535822927951813,
-0.16890572011470795,
6.775898456573486
]
]
| [
[
-0.010950000025331974,
3.1694600582122803,
3.3818700313568115
],
[
6.651150226593018,
6.496490001678467,
0.0007300000288523734
],
[
4.953420162200928,
4.837019920349121,
1.6920000314712524
],
[
1.682229995727539,
4.840519905090332,
1.6919300556182861
],
[
3.186769962310791,
3.0772600173950195,
6.774580001831055
],
[
6.454339981079102,
3.0806798934936523,
6.770540237426758
],
[
3.2509100437164307,
3.1691999435424805,
3.3819100856781006
],
[
3.3118300437927246,
6.415550231933594,
3.386399984359741
],
[
4.905449867248535,
1.5854699611663818,
1.6903400421142578
],
[
3.243920087814331,
6.324790000915527,
6.767350196838379
],
[
1.6225700378417969,
4.743889808654785,
5.09499979019165
],
[
1.5642800331115723,
1.498520016670227,
5.0868000984191895
],
[
4.826879978179932,
1.4990500211715698,
5.080920219421387
],
[
4.890379905700684,
4.749169826507568,
5.081399917602539
],
[
1.6403700113296509,
1.581969976425171,
1.7033400535583496
],
[
-0.06581000238656998,
-0.0768200010061264,
3.3882501125335693
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6307716976496288805987572054539985781719129573742435857777594058404413036084108626572625645265925729607157140648387254489523223383023012985123209678191439 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.004625587663066282,
0.008252776622125549,
0.03688211979604814
],
[
0.013744085379736117,
0.05254756430981322,
0.0031164326386680465
],
[
0.004977580574475412,
-0.010741580043031846,
0.012605233298214169
],
[
-0.01717926263580706,
-0.02781312277235555,
-0.00959367076591677
],
[
0.028592558152572216,
0.006584388956127275,
0.04592885961304533
],
[
0.046916402210030565,
-0.0194438145366556,
0.047153633022061145
],
[
0.05412987960416349,
0.019621010074624412,
0.03349381197629625
],
[
0.020428938558974236,
-0.012532564897424792,
0.02662540971805473
],
[
-0.027948584144889717,
-0.012635730734529881,
-0.003553174250169303
],
[
0.026396184807553673,
0.05328647447120957,
0.06193520272167406
],
[
-0.0697081255050837,
0.005944292800241351,
-0.08803945067769942
],
[
-0.036599805695055575,
-0.0023201555631986916,
-0.02435836144269153
],
[
0.019020040826873124,
-0.0025279695265947506,
-0.02299357214927836
],
[
-0.007254536114327205,
-0.01455048163402815,
-0.053867172959966986
],
[
-0.06346178652707327,
-0.010904237932043934,
-0.09201267324865037
],
[
0.003313845352626145,
-0.032764845620927206,
0.026645374329293314
]
]
| null | [
[
-6.623221971316191,
-0.8610927748837,
1.3414731973090268
],
[
-0.8610927748837,
-6.891363720656313,
1.7347838986195883
],
[
1.3414731973090268,
1.7347838986195883,
-5.9234311648442315
]
]
| true | null | null | -61.616633 | null | 0.055261 | 0.112452 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:34:40 | 10476900657379847322244823816200187559909078604090562900559731044770988917109036826568721683017165360176358058540527664413943889980442615861952035876351105 | PO_1047690065737984732224482 | null | null | null | [
"deepmd_set.000_173"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9066557442926387464107698783400006508074809643010182351547050238369065009568202671108045329484106384216998031128907674539296994364588276990251837585918310 | CO_9066557442926387464107698 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.544434070587158,
0,
0
],
[
0.10825289040803909,
6.501424312591553,
0
],
[
-0.13535822927951813,
-0.16890572011470795,
6.775898456573486
]
]
| [
[
-0.010950000025331974,
3.1694600582122803,
3.3818700313568115
],
[
6.651150226593018,
6.496490001678467,
0.0007300000288523734
],
[
4.953420162200928,
4.837019920349121,
1.6920000314712524
],
[
1.682229995727539,
4.840519905090332,
1.6919300556182861
],
[
3.186769962310791,
3.0772600173950195,
6.774580001831055
],
[
6.454339981079102,
3.0806798934936523,
6.770540237426758
],
[
3.2509100437164307,
3.1691999435424805,
3.3819100856781006
],
[
3.3118300437927246,
6.415550231933594,
3.386399984359741
],
[
4.905449867248535,
1.5854699611663818,
1.6903400421142578
],
[
3.243920087814331,
6.324790000915527,
6.767350196838379
],
[
1.6225700378417969,
4.743889808654785,
5.09499979019165
],
[
1.5642800331115723,
1.498520016670227,
5.0868000984191895
],
[
4.826879978179932,
1.4990500211715698,
5.080920219421387
],
[
4.890379905700684,
4.749169826507568,
5.081399917602539
],
[
1.6403700113296509,
1.581969976425171,
1.7033400535583496
],
[
-0.06581000238656998,
-0.0768200010061264,
3.3882501125335693
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6307716976496288805987572054539985781719129573742435857777594058404413036084108626572625645265925729607157140648387254489523223383023012985123209678191439 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.004091999959200621,
0.006548000033944845,
0.04076699912548065
],
[
0.014643999747931957,
0.05648000165820122,
0.0024029999040067196
],
[
0.006477000191807747,
-0.012521999888122082,
0.01245800033211708
],
[
-0.016536999493837357,
-0.0318089984357357,
-0.013860000297427177
],
[
0.03209000080823898,
0.009468000382184982,
0.04862700030207634
],
[
0.05280499905347824,
-0.0192709993571043,
0.0520550012588501
],
[
0.05882300063967705,
0.01866300031542778,
0.035649001598358154
],
[
0.021129999309778214,
-0.01195400021970272,
0.03043299913406372
],
[
-0.03236600011587143,
-0.01448800042271614,
-0.002512000035494566
],
[
0.02792000025510788,
0.05828100070357323,
0.06605999916791916
],
[
-0.07570400089025497,
0.00901500042527914,
-0.09301099926233292
],
[
-0.03783399984240532,
-0.0021170000545680523,
-0.029350999742746353
],
[
0.022735999897122383,
-0.0027409999165683985,
-0.023187000304460526
],
[
-0.01006499957293272,
-0.015278000384569168,
-0.054701000452041626
],
[
-0.07135199755430222,
-0.010754000395536423,
-0.09875199943780899
],
[
0.003134000115096569,
-0.037519000470638275,
0.026890000328421593
]
]
| null | [
[
0.11769770085811615,
-1.1553387641906738,
1.6965596675872803
],
[
-1.1553387641906738,
-0.03865734860301018,
2.177868127822876
],
[
1.6965596675872803,
2.177868127822876,
0.6685941219329834
]
]
| true | null | null | -51.149353 | null | 0.059873 | 0.122306 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:34:40 | 2102514658553581606534224776321092647179953510746505856322151525267365094675655895759634868395198236615360928820635894853133451344356707321175888165300592 | PO_2102514658553581606534224 | null | null | null | [
"deepmd_set.000_173"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9066557442926387464107698783400006508074809643010182351547050238369065009568202671108045329484106384216998031128907674539296994364588276990251837585918310 | CO_9066557442926387464107698 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.051009178161621,
0,
0
],
[
-0.04829196631908417,
4.067854881286621,
0
],
[
-0.26491838693618774,
0.04325149580836296,
12.074644088745117
]
]
| [
[
1.7470999956130981,
3.712939977645874,
6.22868013381958
],
[
1.9300700426101685,
4.062439918518066,
2.2468299865722656
],
[
1.6970900297164917,
2.0857999324798584,
8.357390403747559
],
[
3.716059923171997,
1.9616600275039673,
6.07351016998291
],
[
3.8040099143981934,
0.16557000577449799,
4.306700229644775
],
[
0.1141199991106987,
2.056489944458008,
2.3189198970794678
],
[
2.066240072250366,
2.055180072784424,
0.5332099795341492
],
[
3.9665400981903076,
0.0940999984741211,
0.3847300112247467
],
[
-0.029680000618100166,
2.275860071182251,
10.362500190734863
],
[
1.7066800594329834,
2.1600100994110107,
4.197770118713379
],
[
-0.20577000081539154,
3.9866700172424316,
7.977789878845215
],
[
2.0571699142456055,
4.09984016418457,
10.293800354003906
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4238796155944568100995746102541285703992210366688498624966518014048439305224825241963231615501317097149113662340558490956063954647596925844323693689464390 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.002641000086441636,
2.798887014389038,
0.3160420060157776
],
[
0.30845001339912415,
0.6987360119819641,
1.1535660028457642
],
[
1.0176260471343994,
-1.5251450538635254,
-0.006792000029236078
],
[
0.18772700428962708,
-0.254707008600235,
1.834941029548645
],
[
0.06175300106406212,
-1.5699139833450317,
-1.2105599641799927
],
[
-3.0645289421081543,
0.1826609969139099,
-0.8490149974822998
],
[
0.12621000409126282,
0.029301999136805534,
-2.7400929927825928
],
[
1.1310620307922363,
-0.2513580024242401,
-1.0632630586624146
],
[
-0.27243199944496155,
-1.068174958229065,
0.6143509745597839
],
[
2.0769989490509033,
-1.2242480516433716,
0.5262640118598938
],
[
-0.7499510049819946,
1.0797690153121948,
1.6210860013961792
],
[
-0.8202739953994751,
1.1041920185089111,
-0.19652700424194336
]
]
| null | [
[
28.32683563232422,
-0.6339913010597229,
1.854456901550293
],
[
-0.6339913010597229,
26.63307762145996,
3.5514450073242188
],
[
1.854456901550293,
3.5514450073242188,
32.865631103515625
]
]
| true | null | null | -35.459789 | null | 2.048869 | 3.185205 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:01:28 | 12344039317683302610157617796305719267924694058048148517084144194799608908251227489724057916258949283699102599671260164583975875765218610240545150299353089 | PO_1234403931768330261015761 | null | null | null | [
"data.026_set.000_60"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9081221052276571163737466411772421525436728758340602432521065511778264447800157433469939566695709235691113362752812381941561654001312096169971321502964625 | CO_9081221052276571163737466 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.051009178161621,
0,
0
],
[
-0.04829196631908417,
4.067854881286621,
0
],
[
-0.26491838693618774,
0.04325149580836296,
12.074644088745117
]
]
| [
[
1.7470999956130981,
3.712939977645874,
6.22868013381958
],
[
1.9300700426101685,
4.062439918518066,
2.2468299865722656
],
[
1.6970900297164917,
2.0857999324798584,
8.357390403747559
],
[
3.716059923171997,
1.9616600275039673,
6.07351016998291
],
[
3.8040099143981934,
0.16557000577449799,
4.306700229644775
],
[
0.1141199991106987,
2.056489944458008,
2.3189198970794678
],
[
2.066240072250366,
2.055180072784424,
0.5332099795341492
],
[
3.9665400981903076,
0.0940999984741211,
0.3847300112247467
],
[
-0.029680000618100166,
2.275860071182251,
10.362500190734863
],
[
1.7066800594329834,
2.1600100994110107,
4.197770118713379
],
[
-0.20577000081539154,
3.9866700172424316,
7.977789878845215
],
[
2.0571699142456055,
4.09984016418457,
10.293800354003906
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4238796155944568100995746102541285703992210366688498624966518014048439305224825241963231615501317097149113662340558490956063954647596925844323693689464390 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.02099289032084842,
2.570057430993325,
0.3057141002618433
],
[
0.3041004670716985,
0.6494496859488836,
1.1197180551860932
],
[
0.9083743188075267,
-1.4507256866692393,
0.060950394204447714
],
[
0.14740170398285582,
-0.2396677566856202,
1.7242380810270312
],
[
0.01747809063192242,
-1.4527860525384768,
-1.219269438286802
],
[
-2.906506500904218,
0.15483772651564998,
-0.8585933435844102
],
[
0.12067860175426764,
0.0009086048081912192,
-2.573634507363458
],
[
0.9984421827537061,
-0.22130383150442484,
-0.9740698713142457
],
[
-0.19151591236167004,
-0.9502039423489135,
0.6379591596150864
],
[
1.9860555511610054,
-1.1396746498491899,
0.5449428354289473
],
[
-0.7291412807104014,
1.0325065485503657,
1.4479763679725681
],
[
-0.6763600047069521,
1.0466019209167994,
-0.21593182429953317
]
]
| null | [
[
19.06440031740292,
-0.7773210378114823,
1.6040541939342121
],
[
-0.7773210378114823,
17.409222534419122,
3.5771168395998196
],
[
1.6040541939342121,
3.5771168395998196,
24.05614152311755
]
]
| true | null | null | -44.083034 | null | 1.916566 | 3.034623 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:01:28 | 11501105899721178513614179639289156524633191876520896748484046230281763002025834103807823783256910306178138810811031178723760515697143514262079635091394524 | PO_1150110589972117851361417 | null | null | null | [
"data.026_set.000_60"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9081221052276571163737466411772421525436728758340602432521065511778264447800157433469939566695709235691113362752812381941561654001312096169971321502964625 | CO_9081221052276571163737466 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.0431809425354,
0,
0
],
[
3.086411714553833,
5.230715274810791,
0
],
[
-0.09375712275505066,
0.09007233381271362,
9.485816955566406
]
]
| [
[
1.447350025177002,
0.9314900040626526,
7.112579822540283
],
[
1.458739995956421,
2.703049898147583,
9.485790252685547
],
[
4.4687700271606445,
2.706360101699829,
9.476710319519043
],
[
6.072199821472168,
5.261350154876709,
4.74261999130249
],
[
1.4896600246429443,
0.8982200026512146,
2.3714499473571777
],
[
0.0004400000034365803,
0.0002500000118743628,
0.0014299999456852674
],
[
5.996079921722412,
0.049720000475645065,
4.7486701011657715
],
[
1.496109962463379,
2.657639980316162,
4.731210231781006
],
[
4.521940231323242,
2.6697399616241455,
4.73852014541626
],
[
5.9939799308776855,
3.5592401027679443,
7.116960048675537
],
[
4.520709991455078,
0.8877699971199036,
2.373070001602173
],
[
6.085780143737793,
3.5112900733947754,
2.372920036315918
],
[
3.0051300525665283,
3.5702900886535645,
7.123050212860107
],
[
3.0366299152374268,
3.5218100547790527,
2.3568899631500244
],
[
4.4615797996521,
0.9428399801254272,
7.120639801025391
],
[
6.1163201332092285,
5.229800224304199,
0.006550000049173832
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10387804157686367109511275425654665909819264010947471118201299033133038125094086864171032437592681806464558682137088582861619823723849194803424942705076606 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.0022653766703488467,
0.08367793351686138,
-0.003359968218242983
],
[
-0.02258456764662036,
-0.01585089337348239,
-0.057508820936277384
],
[
0.05119883668773052,
-0.010681304383986788,
0.09085223280716433
],
[
-0.004787803537336106,
0.05614068400767503,
0.0020427056176986766
],
[
0.02406144435433575,
-0.03435859417158585,
0.010880023421827189
],
[
0.025396654108052887,
0.037267341137223256,
-0.012319936203372215
],
[
0.01297027247815724,
-0.007737630212580497,
-0.006324691341015161
],
[
0.0680012624031749,
-0.02126022462914913,
0.0999325791737441
],
[
-0.03244431419658725,
-0.024080597686952584,
-0.021798488398941215
],
[
0.08708720465302011,
-0.03754564317299589,
-0.004232462336685125
],
[
-0.03356260709542278,
0.07653596580359769,
0.004977070988977329
],
[
-0.10794866492889424,
-0.004024870165590099,
-0.04788554009262316
],
[
-0.10935173743064201,
-0.04074829848827478,
-0.07199703353829429
],
[
0.06816069228554175,
-0.04452920426502467,
0.05670997571435577
],
[
-0.010506097669734787,
-0.008700396706425877,
-0.03906660778688535
],
[
-0.01342118781773569,
-0.004060261519164232,
-0.0009310332790988651
]
]
| null | [
[
-19.11355623405058,
0.06346200153387388,
0.2805997102168205
],
[
0.06346200153387388,
-18.877407016254757,
-0.2727559567875733
],
[
0.2805997102168205,
-0.2727559567875733,
-13.401131639331405
]
]
| true | null | null | -60.961775 | null | 0.073279 | 0.13712 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:43:14 | 1581862457326101917460317420084953683167562589286741306681611985788254531835989789921999476467190613452224832791040098920679052511303916514196776884492413 | PO_1581862457326101917460317 | null | null | null | [
"deepmd_set.000_286"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9086800107040060601181203753031426611883356088489880209523639959303144190236750688107046472229362951136371070397314846573080593597076140747548244065436897 | CO_9086800107040060601181203 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.0431809425354,
0,
0
],
[
3.086411714553833,
5.230715274810791,
0
],
[
-0.09375712275505066,
0.09007233381271362,
9.485816955566406
]
]
| [
[
1.447350025177002,
0.9314900040626526,
7.112579822540283
],
[
1.458739995956421,
2.703049898147583,
9.485790252685547
],
[
4.4687700271606445,
2.706360101699829,
9.476710319519043
],
[
6.072199821472168,
5.261350154876709,
4.74261999130249
],
[
1.4896600246429443,
0.8982200026512146,
2.3714499473571777
],
[
0.0004400000034365803,
0.0002500000118743628,
0.0014299999456852674
],
[
5.996079921722412,
0.049720000475645065,
4.7486701011657715
],
[
1.496109962463379,
2.657639980316162,
4.731210231781006
],
[
4.521940231323242,
2.6697399616241455,
4.73852014541626
],
[
5.9939799308776855,
3.5592401027679443,
7.116960048675537
],
[
4.520709991455078,
0.8877699971199036,
2.373070001602173
],
[
6.085780143737793,
3.5112900733947754,
2.372920036315918
],
[
3.0051300525665283,
3.5702900886535645,
7.123050212860107
],
[
3.0366299152374268,
3.5218100547790527,
2.3568899631500244
],
[
4.4615797996521,
0.9428399801254272,
7.120639801025391
],
[
6.1163201332092285,
5.229800224304199,
0.006550000049173832
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10387804157686367109511275425654665909819264010947471118201299033133038125094086864171032437592681806464558682137088582861619823723849194803424942705076606 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.00008299999899463728,
0.09427300095558167,
-0.0021019999403506517
],
[
-0.02938299998641014,
-0.013956000097095966,
-0.0599140003323555
],
[
0.05540100112557411,
-0.01056899968534708,
0.10001000016927719
],
[
-0.013129999861121178,
0.06937400251626968,
0.0022430000826716423
],
[
0.03454799950122833,
-0.03765600174665451,
0.011025999672710896
],
[
0.02645999938249588,
0.039556000381708145,
-0.01405400037765503
],
[
0.013965999707579613,
-0.010482000187039375,
-0.011067000217735767
],
[
0.071431003510952,
-0.019190000370144844,
0.11096899956464767
],
[
-0.036180999130010605,
-0.031137999147176743,
-0.01981700025498867
],
[
0.10621500015258789,
-0.04142399877309799,
-0.006864999886602163
],
[
-0.03310700133442879,
0.08593600243330002,
0.0038950000889599323
],
[
-0.12597599625587463,
-0.005125000141561031,
-0.0510529987514019
],
[
-0.12303899973630905,
-0.05255100131034851,
-0.08092799782752991
],
[
0.07668100297451019,
-0.05406999960541725,
0.06792700290679932
],
[
-0.0039049999322742224,
-0.009696999564766884,
-0.044787999242544174
],
[
-0.01989400014281273,
-0.0032369999680668116,
-0.005512000061571598
]
]
| null | [
[
-10.951648712158203,
-0.1348363310098648,
0.4318460524082184
],
[
-0.1348363310098648,
-10.810412406921387,
-0.41857895255088806
],
[
0.4318460524082184,
-0.41857895255088806,
-4.230503559112549
]
]
| true | null | null | -51.058475 | null | 0.083565 | 0.156363 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:43:14 | 2479941705491152831662170639545438954517070260799812936996757911570170965364045071549595234432012249849190819414935491005521456525368197699562297930837052 | PO_2479941705491152831662170 | null | null | null | [
"deepmd_set.000_286"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9086800107040060601181203753031426611883356088489880209523639959303144190236750688107046472229362951136371070397314846573080593597076140747548244065436897 | CO_9086800107040060601181203 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.057039260864258,
0,
0
],
[
3.164638042449951,
5.219837665557861,
0
],
[
0.022664327174425125,
0.22322888672351837,
9.348885536193848
]
]
| [
[
1.6083600521087646,
2.713059902191162,
4.687280178070068
],
[
9.231590270996094,
5.331789970397949,
4.689610004425049
],
[
4.627260208129883,
2.7178900241851807,
4.663269996643066
],
[
6.1476898193359375,
3.5324699878692627,
2.3544299602508545
],
[
6.1561198234558105,
3.64411997795105,
7.000239849090576
],
[
3.1861701011657715,
5.216030120849609,
0.011020000092685223
],
[
7.660709857940674,
2.846169948577881,
9.335700035095215
],
[
1.5465199947357178,
1.0311399698257446,
7.0197601318359375
],
[
4.634359836578369,
2.8207600116729736,
9.345359802246094
],
[
3.125269889831543,
3.544569969177246,
2.331209897994995
],
[
3.1394801139831543,
3.651479959487915,
7.009399890899658
],
[
3.0365400314331055,
0.11253000050783157,
4.671539783477783
],
[
6.188409805297852,
5.209070205688477,
0.0018899999558925629
],
[
4.581140041351318,
1.0424799919128418,
7.02377986907959
],
[
4.564199924468994,
0.9324600100517273,
2.3286499977111816
],
[
1.5346399545669556,
0.9247699975967407,
2.336940050125122
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9878407263942528187820396961479256417647483569386949500940442810951562065754846235090502422636113288917157863092185308290662780088082221685048402770486318 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.026751298986240048,
0.029157041619438558,
-0.05699180154090701
],
[
0.002830802113666358,
0.019126494424778213,
-0.0791510944078144
],
[
0.0072700078212836194,
-0.008194865011366839,
0.04424889515245385
],
[
0.025197633528310736,
-0.009365211737889446,
-0.0677423210307971
],
[
-0.015377409489679294,
0.0032309703300377793,
0.011139251113222868
],
[
-0.01605946283868361,
0.02121799945010297,
-0.04557688750619876
],
[
0.029743717245854416,
-0.004467596417723147,
0.0590853185966964
],
[
-0.0007073904495391711,
0.003528853035624815,
-0.0027496282552442602
],
[
0.03661333060051152,
0.021033620116392836,
0.0036742877105877467
],
[
-0.07474096837774188,
-0.03447820202920496,
0.0468014924939653
],
[
-0.03841380843226111,
-0.025560647810593334,
0.022744161221060967
],
[
0.06175693078525182,
0.013251939678424156,
0.014242178853333778
],
[
0.05052813712433247,
0.015842348390103785,
0.012515554415182713
],
[
-0.04942669291731602,
-0.031121828317822148,
-0.022984446502558806
],
[
-0.02967296477945842,
-0.04729001321655956,
0.045766669058395576
],
[
-0.016256165062817348,
0.03401909323795,
0.015048365573698543
]
]
| null | [
[
-16.64547514645533,
0.07226383720878404,
-0.057146758249136446
],
[
0.07226383720878404,
-16.067347703106932,
-0.9566913986156992
],
[
-0.057146758249136446,
-0.9566913986156992,
-9.226713376907197
]
]
| true | null | null | -61.121025 | null | 0.055964 | 0.094685 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:39:32 | 3187201561595816377421340383313609026871743241448285303991520449213429926426850517449728241334808847550719582779300012804597336311649853839171674999820452 | PO_3187201561595816377421340 | null | null | null | [
"deepmd_set.000_26"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9090990779623443243298624465289994697441242605797277433202560537527007630188449931741316262806607049169101735173747290966607226178539923923627453084128207 | CO_9090990779623443243298624 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.057039260864258,
0,
0
],
[
3.164638042449951,
5.219837665557861,
0
],
[
0.022664327174425125,
0.22322888672351837,
9.348885536193848
]
]
| [
[
1.6083600521087646,
2.713059902191162,
4.687280178070068
],
[
9.231590270996094,
5.331789970397949,
4.689610004425049
],
[
4.627260208129883,
2.7178900241851807,
4.663269996643066
],
[
6.1476898193359375,
3.5324699878692627,
2.3544299602508545
],
[
6.1561198234558105,
3.64411997795105,
7.000239849090576
],
[
3.1861701011657715,
5.216030120849609,
0.011020000092685223
],
[
7.660709857940674,
2.846169948577881,
9.335700035095215
],
[
1.5465199947357178,
1.0311399698257446,
7.0197601318359375
],
[
4.634359836578369,
2.8207600116729736,
9.345359802246094
],
[
3.125269889831543,
3.544569969177246,
2.331209897994995
],
[
3.1394801139831543,
3.651479959487915,
7.009399890899658
],
[
3.0365400314331055,
0.11253000050783157,
4.671539783477783
],
[
6.188409805297852,
5.209070205688477,
0.0018899999558925629
],
[
4.581140041351318,
1.0424799919128418,
7.02377986907959
],
[
4.564199924468994,
0.9324600100517273,
2.3286499977111816
],
[
1.5346399545669556,
0.9247699975967407,
2.336940050125122
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9878407263942528187820396961479256417647483569386949500940442810951562065754846235090502422636113288917157863092185308290662780088082221685048402770486318 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.016123000532388687,
0.03517499938607216,
-0.06650499999523163
],
[
0.0031850000377744436,
0.018473999574780464,
-0.09089799970388412
],
[
0.00343999988399446,
-0.006401999853551388,
0.05377599969506264
],
[
0.030174000188708305,
-0.0069679999724030495,
-0.0816510021686554
],
[
-0.008471000008285046,
0.00523399980738759,
0.01941699907183647
],
[
-0.033369001001119614,
0.023403000086545944,
-0.05358299985527992
],
[
0.03141999989748001,
-0.015209999866783619,
0.07050299644470215
],
[
0.005888999905437231,
0.008314000442624092,
-0.007102999836206436
],
[
0.03669099882245064,
0.029296999797225,
0.007321999873965979
],
[
-0.07742000371217728,
-0.04142799973487854,
0.05286199972033501
],
[
-0.041554998606443405,
-0.030048999935388565,
0.02569499984383583
],
[
0.06547000259160995,
0.011594999581575394,
0.018115000799298286
],
[
0.055312998592853546,
0.02287299931049347,
0.012683999724686146
],
[
-0.050259001553058624,
-0.03767700120806694,
-0.031261999160051346
],
[
-0.02610599994659424,
-0.05367400124669075,
0.05356400087475777
],
[
-0.010487999767065048,
0.036972999572753906,
0.01713399961590767
]
]
| null | [
[
-8.081716537475586,
-0.34212642908096313,
-0.10011395812034607
],
[
-0.34212642908096313,
-7.584924697875977,
-1.3097760677337646
],
[
-0.10011395812034607,
-1.3097760677337646,
0.7055962085723877
]
]
| true | null | null | -51.073315 | null | 0.063843 | 0.102492 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:39:32 | 9206884872828891255005587799840353022909375863390404245345645815186799475238404972169218058601689883152428348381920405334928293354129056836427570438760794 | PO_9206884872828891255005587 | null | null | null | [
"deepmd_set.000_26"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9090990779623443243298624465289994697441242605797277433202560537527007630188449931741316262806607049169101735173747290966607226178539923923627453084128207 | CO_9090990779623443243298624 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.905489921569824,
0,
0
],
[
-0.09840013086795807,
4.033464431762695,
0
],
[
0.3895363211631775,
0.3014616072177887,
15.592369079589844
]
]
| [
[
0.9228699803352356,
1.6179800033569336,
7.201250076293945
],
[
2.1107900142669678,
1.1652599573135376,
4.470900058746338
],
[
0.9365500211715698,
2.5055201053619385,
14.5871000289917
],
[
3.228410005569458,
1.9012399911880493,
12.420499801635742
],
[
3.2555201053619385,
0.4123300015926361,
14.699999809265137
],
[
1.0432300567626953,
3.556420087814331,
2.5133399963378906
],
[
2.8133699893951416,
1.8351000547409058,
1.1771700382232666
],
[
3.57096004486084,
1.3992600440979004,
8.392069816589355
],
[
5.58528995513916,
3.596179962158203,
8.64054012298584
],
[
5.957240104675293,
0.5304499864578247,
13.182299613952637
],
[
3.4243199825286865,
3.879120111465454,
10.61400032043457
],
[
4.0109100341796875,
3.5978400707244873,
3.116770029067993
],
[
5.135409832000732,
2.4365999698638916,
5.075610160827637
],
[
4.9622697830200195,
3.8890700340270996,
0.5341399908065796
],
[
5.94789981842041,
2.9801900386810303,
11.468500137329102
],
[
2.479020118713379,
3.4161200523376465,
6.832509994506836
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5466733307283191414019336928307830386754369053286250035014100958265238617391084367956884149687178950354118243251146092343706726896517337917263561627055948 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-2.2254331099709983,
-2.462249383139132,
0.27145304040204976
],
[
0.08615457149900234,
0.2092064159108587,
0.38714204273314073
],
[
1.0821151385428283,
0.13480587564435562,
0.8669051564417977
],
[
-0.12834950713097096,
0.12146966538852988,
0.2892615012424071
],
[
-0.8463631519186045,
-0.44956244051308847,
-0.5202584552522599
],
[
-0.19611523053826008,
-0.07135630303116944,
-0.07345774287024759
],
[
0.01050625904675491,
0.1560239660407142,
0.24282899920452045
],
[
0.3151329081826707,
0.45818171751101083,
0.0069432204765048685
],
[
-0.3405588816602016,
-0.1839957085739382,
0.2138360790335272
],
[
-0.7555855303163836,
2.99303872227363,
2.6424520194150207
],
[
-0.045937842688597685,
-0.09814817458530263,
-0.2429247709456459
],
[
-0.6485978470334041,
0.6631651646264728,
-0.7636292639603302
],
[
0.629700081104959,
-0.587714691331488,
0.9864461322304731
],
[
0.5451991503645784,
0.2165040843931803,
0.4083894461995172
],
[
0.2857350220246333,
-3.5295915680467234,
-3.595339995653341
],
[
2.2323971472028337,
2.4302233875889856,
-1.1200462417499462
]
]
| null | [
[
-19.022406870993855,
2.7620558456216884,
2.3914093395158975
],
[
2.7620558456216884,
-8.110415883313188,
5.0392277034569295
],
[
2.3914093395158975,
5.0392277034569295,
-11.615535821959082
]
]
| true | null | null | -53.452374 | null | 1.512244 | 5.046398 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:26:49 | 2623604821277732622523926124895648341144357619556201880578773450975124739360973896538499678935854434500609919157683805319825367190871082989454747758842333 | PO_2623604821277732622523926 | null | null | null | [
"data.034_set.000_39"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9107355401366844163155590405607220496753879437363424560802731931309131277110566873288649484136501337029382547958480929295821737464679260653803865961729400 | CO_9107355401366844163155590 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.905489921569824,
0,
0
],
[
-0.09840013086795807,
4.033464431762695,
0
],
[
0.3895363211631775,
0.3014616072177887,
15.592369079589844
]
]
| [
[
0.9228699803352356,
1.6179800033569336,
7.201250076293945
],
[
2.1107900142669678,
1.1652599573135376,
4.470900058746338
],
[
0.9365500211715698,
2.5055201053619385,
14.5871000289917
],
[
3.228410005569458,
1.9012399911880493,
12.420499801635742
],
[
3.2555201053619385,
0.4123300015926361,
14.699999809265137
],
[
1.0432300567626953,
3.556420087814331,
2.5133399963378906
],
[
2.8133699893951416,
1.8351000547409058,
1.1771700382232666
],
[
3.57096004486084,
1.3992600440979004,
8.392069816589355
],
[
5.58528995513916,
3.596179962158203,
8.64054012298584
],
[
5.957240104675293,
0.5304499864578247,
13.182299613952637
],
[
3.4243199825286865,
3.879120111465454,
10.61400032043457
],
[
4.0109100341796875,
3.5978400707244873,
3.116770029067993
],
[
5.135409832000732,
2.4365999698638916,
5.075610160827637
],
[
4.9622697830200195,
3.8890700340270996,
0.5341399908065796
],
[
5.94789981842041,
2.9801900386810303,
11.468500137329102
],
[
2.479020118713379,
3.4161200523376465,
6.832509994506836
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5466733307283191414019336928307830386754369053286250035014100958265238617391084367956884149687178950354118243251146092343706726896517337917263561627055948 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-2.2173988819122314,
-2.4882700443267822,
0.2533769905567169
],
[
0.15422500669956207,
0.45313799381256104,
0.36876800656318665
],
[
1.278535008430481,
0.07505600154399872,
0.7836980223655701
],
[
-0.16928300261497498,
0.17431500554084778,
0.34283098578453064
],
[
-0.9442330002784729,
-0.5086780190467834,
-0.5741549730300903
],
[
-0.14254499971866608,
-0.11392299830913544,
0.059021998196840286
],
[
0.03711700066924095,
0.1284170001745224,
0.34801599383354187
],
[
0.39886701107025146,
0.5410419702529907,
-0.004978000186383724
],
[
-0.4401969909667969,
-0.238086998462677,
0.16810299456119537
],
[
-0.8281880021095276,
3.084714889526367,
2.688110113143921
],
[
0.08966200053691864,
-0.19305700063705444,
-0.28421300649642944
],
[
-0.7873780131340027,
0.6784049868583679,
-0.825452983379364
],
[
0.619621992111206,
-0.6505590081214905,
0.91280597448349
],
[
0.45918500423431396,
0.2524229884147644,
0.37594398856163025
],
[
0.29059898853302,
-3.5942060947418213,
-3.4806249141693115
],
[
2.2014100551605225,
2.3992700576782227,
-1.131250023841858
]
]
| null | [
[
-12.147302627563477,
3.058281660079956,
2.8270375728607178
],
[
3.058281660079956,
1.7354071140289307,
5.666623115539551
],
[
2.8270375728607178,
5.666623115539551,
-3.7495055198669434
]
]
| true | null | null | -44.426598 | null | 1.568199 | 5.011738 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:26:49 | 4800463456117619097811416162172993179293175829310445163124034499733770122147278688503434602891265488561568887933912113038416298941357834013882693171612258 | PO_4800463456117619097811416 | null | null | null | [
"data.034_set.000_39"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9107355401366844163155590405607220496753879437363424560802731931309131277110566873288649484136501337029382547958480929295821737464679260653803865961729400 | CO_9107355401366844163155590 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.26217794418335,
0,
0
],
[
-0.11324489116668701,
4.183465957641602,
0
],
[
-0.046790603548288345,
-0.32572638988494873,
15.939433097839355
]
]
| [
[
2.1729400157928467,
-0.020679999142885208,
6.11014986038208
],
[
4.220620155334473,
-0.07583999633789062,
3.8868000507354736
],
[
2.181809902191162,
2.0727899074554443,
8.010339736938477
],
[
1.810829997062683,
1.3644299507141113,
15.901900291442871
],
[
2.070810079574585,
2.09525990486145,
4.076119899749756
],
[
0.10836999863386154,
-0.03420000150799751,
8.156160354614258
],
[
1.891700029373169,
3.8833799362182617,
1.9184199571609497
],
[
4.035109996795654,
1.9094300270080566,
2.1222798824310303
],
[
3.949810028076172,
3.773669958114624,
0.005369999911636114
],
[
0.19325000047683716,
2.1389000415802,
10.00529956817627
],
[
2.08870005607605,
0.23097999393939972,
10.26729965209961
],
[
0.05550000071525574,
1.9958399534225464,
6.047520160675049
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 699976768483642698770365394145711326507838815598478166726738900897381815402253289992053353031525079423354520803523292302828779010252296056703400062822796 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.1607070965720068,
-0.060160141395049355,
-0.379367996118526
],
[
0.13820394805582165,
-0.1485073641515834,
0.9565001616951703
],
[
0.38358342214776164,
0.14025966954953314,
0.13608654792883676
],
[
-0.04381143198648929,
0.06625440724402135,
0.15544802428555154
],
[
-0.19658014919053507,
-0.34603956993981616,
0.3629710394783965
],
[
-0.35619456470362887,
0.07060400799617601,
-0.30412472267530655
],
[
-0.08268935674115817,
0.255911905316172,
0.021686585074597226
],
[
0.18124511513427802,
-0.04590627304314326,
-0.738661068252725
],
[
0.10634476328134373,
0.1481671887291006,
-0.0374331933486191
],
[
-0.5780105440529822,
0.164056005138954,
0.2648345177706987
],
[
0.5637005148245656,
-0.36322149642335133,
-0.322057388758187
],
[
-0.276499880636651,
0.11858166842957012,
-0.11588153105383012
]
]
| null | [
[
-10.163309286148147,
-0.9308179488017152,
-0.5501529787431598
],
[
-0.9308179488017152,
-8.350768851355554,
-1.6430892025244577
],
[
-0.5501529787431598,
-1.6430892025244577,
-3.3166363695603716
]
]
| true | null | null | -42.527092 | null | 0.496033 | 0.977777 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:40:08 | 4276386441443613640365556557864991642645024542070871605264532423159536072636552458018124256053344784375232158058598519588053530035039329188790192092691732 | PO_4276386441443613640365556 | null | null | null | [
"data.027_set.000_56"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9135638110672254647459069394420493680268852883137188764980201971535486992938565803779000796714224179186454897810762320411679497837280446199225323111853 | CO_9135638110672254647459069 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.26217794418335,
0,
0
],
[
-0.11324489116668701,
4.183465957641602,
0
],
[
-0.046790603548288345,
-0.32572638988494873,
15.939433097839355
]
]
| [
[
2.1729400157928467,
-0.020679999142885208,
6.11014986038208
],
[
4.220620155334473,
-0.07583999633789062,
3.8868000507354736
],
[
2.181809902191162,
2.0727899074554443,
8.010339736938477
],
[
1.810829997062683,
1.3644299507141113,
15.901900291442871
],
[
2.070810079574585,
2.09525990486145,
4.076119899749756
],
[
0.10836999863386154,
-0.03420000150799751,
8.156160354614258
],
[
1.891700029373169,
3.8833799362182617,
1.9184199571609497
],
[
4.035109996795654,
1.9094300270080566,
2.1222798824310303
],
[
3.949810028076172,
3.773669958114624,
0.005369999911636114
],
[
0.19325000047683716,
2.1389000415802,
10.00529956817627
],
[
2.08870005607605,
0.23097999393939972,
10.26729965209961
],
[
0.05550000071525574,
1.9958399534225464,
6.047520160675049
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 699976768483642698770365394145711326507838815598478166726738900897381815402253289992053353031525079423354520803523292302828779010252296056703400062822796 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.17949000000953674,
-0.08110900223255157,
-0.40466299653053284
],
[
0.14991499483585358,
-0.15837399661540985,
1.0418750047683716
],
[
0.3849549889564514,
0.1599150002002716,
0.3545129895210266
],
[
-0.026437999680638313,
0.0968180000782013,
0.11213400214910507
],
[
-0.2192090004682541,
-0.4275529980659485,
0.31505298614501953
],
[
-0.37258800864219666,
0.10120400041341782,
-0.18095000088214874
],
[
-0.0878710001707077,
0.3147909939289093,
-0.09374400228261948
],
[
0.21531200408935547,
-0.09381300210952759,
-0.9895020127296448
],
[
0.11414700001478195,
0.18831999599933624,
-0.09564100205898285
],
[
-0.6609150171279907,
0.17352800071239471,
0.3729110062122345
],
[
0.6482319831848145,
-0.4365699887275696,
-0.33975300192832947
],
[
-0.32503101229667664,
0.1628430038690567,
-0.09223199635744095
]
]
| null | [
[
-4.801631927490234,
-0.7090634107589722,
-0.7981666326522827
],
[
-0.7090634107589722,
-2.5866546630859375,
-2.1136605739593506
],
[
-0.7981666326522827,
-2.1136605739593506,
1.4841959476470947
]
]
| true | null | null | -36.129471 | null | 0.567994 | 1.064453 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:40:08 | 12071213837292182116707605574474387660050862735354985002963406161518411067724671930891164338831618470074393019775846449694107500693468613130689223945419858 | PO_1207121383729218211670760 | null | null | null | [
"data.027_set.000_56"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9135638110672254647459069394420493680268852883137188764980201971535486992938565803779000796714224179186454897810762320411679497837280446199225323111853 | CO_9135638110672254647459069 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.009500503540039,
0,
0
],
[
-0.06858202815055847,
4.411722183227539,
0
],
[
0.5636345744132996,
0.484822541475296,
19.75647735595703
]
]
| [
[
5.542940139770508,
4.472809791564941,
19.544790267944336
],
[
4.91664981842041,
1.8353699445724487,
4.4464898109436035
],
[
3.9536399841308594,
1.8895399570465088,
1.5367399454116821
],
[
0.2927899956703186,
4.135680198669434,
5.586160182952881
],
[
1.8861199617385864,
3.607870101928711,
10.520899772644043
],
[
2.2699499130249023,
4.026319980621338,
1.1289399862289429
],
[
0.25878000259399414,
0.5051199793815613,
8.720439910888672
],
[
3.421679973602295,
4.027510166168213,
3.9278199672698975
],
[
2.025820016860962,
3.0365800857543945,
7.470119953155518
],
[
3.7141900062561035,
0.5473700165748596,
6.55171012878418
],
[
5.977650165557861,
4.10699987411499,
2.8758199214935303
],
[
5.358699798583984,
2.53344988822937,
7.618680000305176
],
[
1.8063499927520752,
1.891510009765625,
4.754059791564941
],
[
3.111140012741089,
1.1224100589752197,
9.203920364379883
],
[
0.7869899868965149,
1.823799967765808,
1.3485699892044067
],
[
5.154160022735596,
2.7241299152374268,
10.23840045928955
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8564564757568250072507521305486745239924691511742659657923841434324806356196115287285486245358413149356521173146240580823867062359387429075691770105118711 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.032662998884916306,
0.11432600021362305,
1.4016300439834595
],
[
0.5318840146064758,
0.6673179864883423,
-0.2339009940624237
],
[
0.11672300100326538,
-0.17930899560451508,
-0.16291199624538422
],
[
0.12810899317264557,
-0.07091400027275085,
0.2844420075416565
],
[
-0.23402799665927887,
-1.0533000230789185,
-0.012900000438094139
],
[
0.556020975112915,
0.33409300446510315,
-0.05361200124025345
],
[
0.8719879984855652,
-1.2516069412231445,
1.2317949533462524
],
[
-1.1601970195770264,
-0.09416700154542923,
-0.40867701172828674
],
[
0.36320799589157104,
-0.4247480034828186,
0.27051299810409546
],
[
0.09585399925708771,
0.08965300023555756,
0.11079499870538712
],
[
0.1998009979724884,
-0.4394330084323883,
-0.689070999622345
],
[
-1.7725189924240112,
1.394806981086731,
-1.9408680200576782
],
[
0.3690960109233856,
0.026048999279737473,
-0.22954699397087097
],
[
0.4380680024623871,
0.6327829957008362,
-0.00022499999613501132
],
[
-0.3578470051288605,
0.11038099974393845,
-0.3352369964122772
],
[
-0.11349800229072571,
0.14406800270080566,
0.7677760124206543
]
]
| null | [
[
-5.415603160858154,
1.8844995498657227,
-0.9648679494857788
],
[
1.8844995498657227,
4.596523284912109,
-5.371762752532959
],
[
-0.9648679494857788,
-5.371762752532959,
1.2468359470367432
]
]
| true | null | null | -45.738125 | null | 0.931954 | 2.975614 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:53:51 | 6133842759047920927275373847234823381911581174139306746549774259562126558195005012566178965751851003696678406853066264292612579851889394469680695588167661 | PO_6133842759047920927275373 | null | null | null | [
"data.033_set.000_9"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9137090153897391298075625373797403734247655198375154592473644852306324949956597721306387706945157570993164557919886013321496565130611618062300822854210222 | CO_9137090153897391298075625 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.009500503540039,
0,
0
],
[
-0.06858202815055847,
4.411722183227539,
0
],
[
0.5636345744132996,
0.484822541475296,
19.75647735595703
]
]
| [
[
5.542940139770508,
4.472809791564941,
19.544790267944336
],
[
4.91664981842041,
1.8353699445724487,
4.4464898109436035
],
[
3.9536399841308594,
1.8895399570465088,
1.5367399454116821
],
[
0.2927899956703186,
4.135680198669434,
5.586160182952881
],
[
1.8861199617385864,
3.607870101928711,
10.520899772644043
],
[
2.2699499130249023,
4.026319980621338,
1.1289399862289429
],
[
0.25878000259399414,
0.5051199793815613,
8.720439910888672
],
[
3.421679973602295,
4.027510166168213,
3.9278199672698975
],
[
2.025820016860962,
3.0365800857543945,
7.470119953155518
],
[
3.7141900062561035,
0.5473700165748596,
6.55171012878418
],
[
5.977650165557861,
4.10699987411499,
2.8758199214935303
],
[
5.358699798583984,
2.53344988822937,
7.618680000305176
],
[
1.8063499927520752,
1.891510009765625,
4.754059791564941
],
[
3.111140012741089,
1.1224100589752197,
9.203920364379883
],
[
0.7869899868965149,
1.823799967765808,
1.3485699892044067
],
[
5.154160022735596,
2.7241299152374268,
10.23840045928955
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8564564757568250072507521305486745239924691511742659657923841434324806356196115287285486245358413149356521173146240580823867062359387429075691770105118711 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.10382240173889942,
0.08884167729040213,
1.316378343553495
],
[
0.4944062436545325,
0.6639627919223486,
-0.16899736269060261
],
[
0.03785050175251513,
-0.1520783771404787,
-0.12988627335370345
],
[
0.19038926901689057,
-0.07709831493820438,
0.2742619902474017
],
[
-0.2884567916473744,
-0.9740180024014617,
-0.10592747061851536
],
[
0.5581481420957095,
0.3239785318613113,
0.13413449627033705
],
[
0.9284208492424677,
-1.229396811078353,
1.1597742132028415
],
[
-1.1860681815894258,
-0.15774339607128962,
-0.28610433280125047
],
[
0.33664112335740065,
-0.3805886031526237,
0.04489126627655349
],
[
0.028962093045530976,
0.039497402678660476,
0.03764078197129918
],
[
0.21547918814079214,
-0.4116713600877112,
-0.5438228953712322
],
[
-1.6027605200359512,
1.3939363685056088,
-1.9406919248130488
],
[
0.39677866777590265,
0.04833713188178333,
-0.1429929802391247
],
[
0.3627266465909174,
0.6201218536346965,
-0.10275109641124164
],
[
-0.2920635499052674,
0.09615041345561091,
-0.15261105627258115
],
[
-0.0766313058327702,
0.10776868991440941,
0.6067053013771343
]
]
| null | [
[
-11.100885151546315,
1.6122847696977805,
-0.4633853286766437
],
[
1.6122847696977805,
-3.150726591718797,
-4.934269562591684
],
[
-0.4633853286766437,
-4.934269562591684,
-3.300666100923464
]
]
| true | null | null | -53.904207 | null | 0.864526 | 2.877184 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:53:51 | 9695458348350357143883042696933790421736128387180135921519322698077971075003314346024981491696187964195163085722214037783986459351788630832244344975550569 | PO_9695458348350357143883042 | null | null | null | [
"data.033_set.000_9"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9137090153897391298075625373797403734247655198375154592473644852306324949956597721306387706945157570993164557919886013321496565130611618062300822854210222 | CO_9137090153897391298075625 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
9.271417617797852,
0,
0
],
[
-0.20531165599822998,
9.227638244628906,
0
],
[
-0.2443075329065323,
0.06875505298376083,
9.060379981994629
]
]
| [
[
8.983420372009277,
8.765609741210938,
1.7544900178909302
],
[
3.149630069732666,
3.0716800689697266,
2.4943199157714844
],
[
8.36067008972168,
2.5545899868011475,
4.3545098304748535
],
[
7.467929840087891,
2.113539934158325,
8.926779747009277
],
[
1.4032100439071655,
1.0475599765777588,
3.5361900329589844
],
[
2.567470073699951,
6.064239978790283,
3.931849956512451
],
[
0.4855400025844574,
5.543149948120117,
3.856750011444092
],
[
4.189799785614014,
6.184820175170898,
1.423259973526001
],
[
4.086259841918945,
3.0754799842834473,
7.133699893951416
],
[
1.8733500242233276,
0.9536700248718262,
0.6512399911880493
],
[
7.62060022354126,
6.043379783630371,
2.2673699855804443
],
[
2.759040117263794,
5.503330230712891,
7.801109790802002
],
[
6.508019924163818,
6.323800086975098,
0.0709799975156784
],
[
0.2927300035953522,
3.8053500652313232,
8.183659553527832
],
[
4.001110076904297,
8.494059562683105,
8.826109886169434
],
[
0.9687100052833557,
5.906929969787598,
1.207990050315857
],
[
5.597469806671143,
3.925450086593628,
3.092869997024536
],
[
5.14493989944458,
6.973299980163574,
6.732729911804199
],
[
-0.28644001483917236,
6.942230224609375,
7.936989784240723
],
[
5.648789882659912,
1.6258000135421753,
4.279429912567139
],
[
6.473120212554932,
4.296309947967529,
5.942969799041748
],
[
8.801090240478516,
3.368380069732666,
1.9062299728393555
],
[
4.964900016784668,
1.6042100191116333,
1.1269999742507935
],
[
1.5093599557876587,
2.420409917831421,
6.071579933166504
],
[
2.1668100357055664,
8.105790138244629,
2.4034500122070312
],
[
7.756440162658691,
7.095379829406738,
5.847370147705078
],
[
5.768770217895508,
1.2524299621582031,
6.758840084075928
],
[
3.2692999839782715,
0.5730400085449219,
6.71343994140625
],
[
1.315850019454956,
8.00846004486084,
5.58188009262085
],
[
4.151810169219971,
8.394740104675293,
4.500450134277344
],
[
5.5589799880981445,
8.380410194396973,
2.280750036239624
],
[
8.611849784851074,
0.35082998871803284,
7.379039764404297
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6606495779470211675474323867208246123551943398603661898416233988344220866508591869182594399680955200508311780898107826990440494979910382599883085776041851 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.7858863168716934,
-0.45215524672449026,
-0.2993687511937718
],
[
-0.8151915963962101,
0.14209667684173435,
0.022397071302938023
],
[
0.010088967760639451,
-0.02026059858178786,
1.008137971908933
],
[
-0.7550825733160348,
0.21684043817550502,
0.15611719192938783
],
[
-0.31890071526056296,
1.138783776847548,
0.9363646673858655
],
[
12.094798856654194,
1.7092983587205977,
1.1314297646911868
],
[
-11.617027043686402,
-3.4280916768143492,
0.6437356310758022
],
[
-0.6677835242378115,
-0.8370822436518592,
0.2128075690240779
],
[
-1.164313183738229,
2.5528018181194416,
0.5127025239876407
],
[
0.6063950060547224,
0.6639050435293171,
-0.5494439705261261
],
[
0.16979598753269806,
0.014659478302984686,
1.7057530259961513
],
[
-0.11791329477529716,
-0.1757746272774527,
0.09404819270809056
],
[
-0.3236561820594446,
0.2670257342328912,
-1.920964059787359
],
[
0.3927469808748749,
0.27638737634207067,
0.26693647818371735
],
[
0.08285455450551618,
-0.08728095389652911,
0.12846940673674406
],
[
0.30707514509467426,
-0.48502679025681533,
-0.9908152138353098
],
[
0.5259949921326583,
1.32511682940937,
-0.5227437580296743
],
[
-0.28323930008903186,
-0.41309535193449215,
-0.2091160648659092
],
[
1.482868923672613,
-0.5415700511279589,
2.3962770374253637
],
[
0.11994751788552117,
-0.722569233659051,
-1.6053420676751122
],
[
-0.03671438019976554,
0.31596378902107447,
-0.20564565578933303
],
[
0.4024379844371284,
0.5701562299934604,
-0.4020950572758889
],
[
0.33855612442550825,
-0.03471992845618986,
-0.1765174970796203
],
[
-0.8479945358565699,
0.5432096102802336,
-0.48008001948266865
],
[
1.229530408438451,
0.33821815997486776,
-0.8519076103902521
],
[
-1.2491231122182287,
-0.04560634196341529,
-2.5707845150565642
],
[
2.992634444912819,
-1.3200260785578657,
1.7961425955219152
],
[
-1.3609885948589586,
-1.2212365159528802,
-0.18714071559990317
],
[
-0.4675888164888929,
-0.04424605207668022,
0.29549288615219577
],
[
-0.31560696268555755,
-0.07112511185971063,
0.5868454011520372
],
[
1.018774684317533,
0.19319218024689858,
-0.20265596423477666
],
[
0.35250920758714854,
-0.36778564064577807,
-0.7190386326764143
]
]
| null | [
[
-9.172608026733247,
2.166316379051691,
8.12481731397062
],
[
2.166316379051691,
-33.14410698652946,
-4.447756452476886
],
[
8.12481731397062,
-4.447756452476886,
-22.079964024908023
]
]
| true | null | null | -103.219734 | null | 1.990383 | 12.267273 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:16:30 | 2981100247554942500704437149318702071345984520235203692692401958602561190730613336486778063316281846256593856714274231540289340892078492370208002372198122 | PO_2981100247554942500704437 | null | null | null | [
"data.002_set.000_90"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9146019205314409410976669491849962642933298680579306615555739908358244387554864954816482955952799653548725205756379512015474913022166191497275727355684749 | CO_9146019205314409410976669 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
9.271417617797852,
0,
0
],
[
-0.20531165599822998,
9.227638244628906,
0
],
[
-0.2443075329065323,
0.06875505298376083,
9.060379981994629
]
]
| [
[
8.983420372009277,
8.765609741210938,
1.7544900178909302
],
[
3.149630069732666,
3.0716800689697266,
2.4943199157714844
],
[
8.36067008972168,
2.5545899868011475,
4.3545098304748535
],
[
7.467929840087891,
2.113539934158325,
8.926779747009277
],
[
1.4032100439071655,
1.0475599765777588,
3.5361900329589844
],
[
2.567470073699951,
6.064239978790283,
3.931849956512451
],
[
0.4855400025844574,
5.543149948120117,
3.856750011444092
],
[
4.189799785614014,
6.184820175170898,
1.423259973526001
],
[
4.086259841918945,
3.0754799842834473,
7.133699893951416
],
[
1.8733500242233276,
0.9536700248718262,
0.6512399911880493
],
[
7.62060022354126,
6.043379783630371,
2.2673699855804443
],
[
2.759040117263794,
5.503330230712891,
7.801109790802002
],
[
6.508019924163818,
6.323800086975098,
0.0709799975156784
],
[
0.2927300035953522,
3.8053500652313232,
8.183659553527832
],
[
4.001110076904297,
8.494059562683105,
8.826109886169434
],
[
0.9687100052833557,
5.906929969787598,
1.207990050315857
],
[
5.597469806671143,
3.925450086593628,
3.092869997024536
],
[
5.14493989944458,
6.973299980163574,
6.732729911804199
],
[
-0.28644001483917236,
6.942230224609375,
7.936989784240723
],
[
5.648789882659912,
1.6258000135421753,
4.279429912567139
],
[
6.473120212554932,
4.296309947967529,
5.942969799041748
],
[
8.801090240478516,
3.368380069732666,
1.9062299728393555
],
[
4.964900016784668,
1.6042100191116333,
1.1269999742507935
],
[
1.5093599557876587,
2.420409917831421,
6.071579933166504
],
[
2.1668100357055664,
8.105790138244629,
2.4034500122070312
],
[
7.756440162658691,
7.095379829406738,
5.847370147705078
],
[
5.768770217895508,
1.2524299621582031,
6.758840084075928
],
[
3.2692999839782715,
0.5730400085449219,
6.71343994140625
],
[
1.315850019454956,
8.00846004486084,
5.58188009262085
],
[
4.151810169219971,
8.394740104675293,
4.500450134277344
],
[
5.5589799880981445,
8.380410194396973,
2.280750036239624
],
[
8.611849784851074,
0.35082998871803284,
7.379039764404297
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6606495779470211675474323867208246123551943398603661898416233988344220866508591869182594399680955200508311780898107826990440494979910382599883085776041851 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.7957619428634644,
-0.549776017665863,
-0.48145100474357605
],
[
-0.7143369913101196,
0.17222100496292114,
0.024567000567913055
],
[
-0.04340599849820137,
0.11902300268411636,
1.0186669826507568
],
[
-0.6898180246353149,
0.15254899859428406,
0.16410599648952484
],
[
-0.3937720060348511,
1.1941050291061401,
0.8989530205726624
],
[
12.085308074951172,
1.7326949834823608,
0.9425110220909119
],
[
-11.702369689941406,
-3.356623888015747,
0.5849080085754395
],
[
-0.7116910219192505,
-0.8930330276489258,
0.2941589951515198
],
[
-1.1344859600067139,
2.504370927810669,
0.4656299948692322
],
[
0.6344889998435974,
0.7493810057640076,
-0.5081920027732849
],
[
0.11555500328540802,
0.045099999755620956,
1.6638959646224976
],
[
-0.1996850073337555,
-0.09813600033521652,
0.21958699822425842
],
[
-0.4279780089855194,
0.44672301411628723,
-1.9260920286178589
],
[
0.43865200877189636,
0.3034299910068512,
0.3909899890422821
],
[
0.11007700115442276,
-0.16083599627017975,
0.2046699970960617
],
[
0.3579620122909546,
-0.5111820101737976,
-0.9404709935188293
],
[
0.662168025970459,
1.2613890171051025,
-0.5563880205154419
],
[
-0.2959200143814087,
-0.38327500224113464,
-0.1817300021648407
],
[
1.5303560495376587,
-0.6056479811668396,
2.4027440547943115
],
[
0.05510199815034866,
-0.6239960193634033,
-1.6533390283584595
],
[
-0.15592899918556213,
0.18583300709724426,
-0.30626600980758667
],
[
0.4909780025482178,
0.6605960130691528,
-0.36350300908088684
],
[
0.3507789969444275,
0.025282999500632286,
-0.17369399964809418
],
[
-0.9410719871520996,
0.4437989890575409,
-0.4298439919948578
],
[
1.3096410036087036,
0.22059400379657745,
-0.7651000022888184
],
[
-1.1591229438781738,
-0.14110299944877625,
-2.4936840534210205
],
[
2.968018054962158,
-1.3400089740753174,
1.8564159870147705
],
[
-1.2679829597473145,
-1.216946005821228,
-0.2254219949245453
],
[
-0.5483689904212952,
-0.07420399785041809,
0.19673800468444824
],
[
-0.4226340055465698,
-0.03540299832820892,
0.6825900077819824
],
[
1.0170329809188843,
0.131864994764328,
-0.2896980047225952
],
[
0.4782159924507141,
-0.3587830066680908,
-0.7162600159645081
]
]
| null | [
[
5.398858070373535,
2.2878103256225586,
8.827027320861816
],
[
2.2878103256225586,
-18.902971267700195,
-5.742676258087158
],
[
8.827027320861816,
-5.742676258087158,
-6.509767532348633
]
]
| true | null | null | -86.174332 | null | 2.00896 | 12.245213 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:16:30 | 4882764921815392078561756117492940083614012895172664979961577411333248915936815109000401892051716548422754979997100494290033441361751131583142755009666701 | PO_4882764921815392078561756 | null | null | null | [
"data.002_set.000_90"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9146019205314409410976669491849962642933298680579306615555739908358244387554864954816482955952799653548725205756379512015474913022166191497275727355684749 | CO_9146019205314409410976669 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
3.864542245864868,
0,
0
],
[
0.05888151377439499,
3.8455240726470947,
0
],
[
0.08556743711233139,
-0.04269031807780266,
10.67773151397705
]
]
| [
[
3.9093899726867676,
1.9226200580596924,
1.9324500560760498
],
[
1.9579800367355347,
-0.015309999696910381,
6.029930114746094
],
[
2.0481998920440674,
-0.026909999549388885,
9.260600090026855
],
[
3.8284599781036377,
-0.004459999967366457,
7.800680160522461
],
[
0.11744000017642975,
3.792649984359741,
0.22968000173568726
],
[
0.11984000355005264,
1.888800024986267,
5.885670185089111
],
[
3.8443899154663086,
0.018780000507831573,
3.9223499298095703
],
[
1.9975899457931519,
1.8814500570297241,
7.650750160217285
],
[
0.19704000651836395,
1.904189944267273,
9.347689628601074
],
[
1.885599970817566,
0.02151999995112419,
2.0176899433135986
],
[
1.9720900058746338,
1.9649399518966675,
3.8126800060272217
],
[
2.0012099742889404,
1.81181001663208,
0.2281699925661087
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4191056392014270934298924023276978255122482693149499057103941383183879457323183199689995464743556223445396313016506439657181779384785974822522126662766022 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.5289203322778812,
-0.03906457396993266,
3.1104337981246326
],
[
-0.06395962206805918,
-0.5879202229622265,
-4.861335670792109
],
[
-2.55610387933311,
-1.9258473915648118,
2.6033165757131105
],
[
4.05658672020181,
-0.5965590056436513,
-6.530546565927895
],
[
-1.2147497088696884,
1.0247363967774317,
2.9353878649489697
],
[
-1.0323708222308212,
0.524783770149853,
-2.496242462182033
],
[
0.023367275229292245,
-0.042180532898365555,
1.1025680234338013
],
[
1.0177203303646132,
1.056325628977154,
-1.7655122338029976
],
[
-2.0184316422656714,
-0.7681851812905905,
-1.0051755620128764
],
[
1.3017041772308109,
-1.06367533577142,
1.6592546310855016
],
[
0.07194143317851603,
-0.2638259369607264,
2.332876204638667
],
[
0.9432171139214746,
2.681412314376768,
2.914974562308194
]
]
| null | [
[
99.12387428826702,
-1.1242950821710613,
-2.9195724503760494
],
[
-1.1242950821710613,
100.33848091249106,
1.7903142702847088
],
[
-2.9195724503760494,
1.7903142702847088,
102.93933720779384
]
]
| true | null | null | -32.672852 | null | 3.378517 | 7.711019 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:26:14 | 10671748904356289846224670900543306725328418615145617017647593532495386532194496286188615721458836560095753446810992909365529660004074673933675333874951527 | PO_1067174890435628984622467 | null | null | null | [
"data.026_set.000_5"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9154660163251133480704808127371059916384778383907351365497563223748362460942376468367588559882228227809147345799816214914424025819205206326004089094227644 | CO_9154660163251133480704808 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
3.864542245864868,
0,
0
],
[
0.05888151377439499,
3.8455240726470947,
0
],
[
0.08556743711233139,
-0.04269031807780266,
10.67773151397705
]
]
| [
[
3.9093899726867676,
1.9226200580596924,
1.9324500560760498
],
[
1.9579800367355347,
-0.015309999696910381,
6.029930114746094
],
[
2.0481998920440674,
-0.026909999549388885,
9.260600090026855
],
[
3.8284599781036377,
-0.004459999967366457,
7.800680160522461
],
[
0.11744000017642975,
3.792649984359741,
0.22968000173568726
],
[
0.11984000355005264,
1.888800024986267,
5.885670185089111
],
[
3.8443899154663086,
0.018780000507831573,
3.9223499298095703
],
[
1.9975899457931519,
1.8814500570297241,
7.650750160217285
],
[
0.19704000651836395,
1.904189944267273,
9.347689628601074
],
[
1.885599970817566,
0.02151999995112419,
2.0176899433135986
],
[
1.9720900058746338,
1.9649399518966675,
3.8126800060272217
],
[
2.0012099742889404,
1.81181001663208,
0.2281699925661087
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4191056392014270934298924023276978255122482693149499057103941383183879457323183199689995464743556223445396313016506439657181779384785974822522126662766022 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.5369279980659485,
-0.04183400049805641,
3.15458607673645
],
[
-0.05615700036287308,
-0.5840409994125366,
-4.96478796005249
],
[
-2.5673279762268066,
-1.9394570589065552,
2.596343994140625
],
[
4.125247001647949,
-0.6147630214691162,
-6.60644006729126
],
[
-1.2445889711380005,
1.0408879518508911,
2.9656050205230713
],
[
-1.0776549577713013,
0.5441169738769531,
-2.511936902999878
],
[
0.04565399885177612,
-0.048781998455524445,
1.0962649583816528
],
[
1.0303900241851807,
1.0651500225067139,
-1.7474629878997803
],
[
-2.074059009552002,
-0.790270984172821,
-1.0124479532241821
],
[
1.3444509506225586,
-1.0860600471496582,
1.6578470468521118
],
[
0.07304999977350235,
-0.29198598861694336,
2.39595103263855
],
[
0.9379249811172485,
2.7470390796661377,
2.9764769077301025
]
]
| null | [
[
113.53325653076172,
-1.2600462436676025,
-2.999447822570801
],
[
-1.2600462436676025,
114.69429779052734,
1.8271207809448242
],
[
-2.999447822570801,
1.8271207809448242,
115.67098236083984
]
]
| true | null | null | -21.636372 | null | 3.425883 | 7.812851 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:26:14 | 12037056777457464500211913315255233680777212635906971985618398410052155404441759130455569299252882260889536524220991744366695208907145708294243074860593885 | PO_1203705677745746450021191 | null | null | null | [
"data.026_set.000_5"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9154660163251133480704808127371059916384778383907351365497563223748362460942376468367588559882228227809147345799816214914424025819205206326004089094227644 | CO_9154660163251133480704808 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.47944164276123,
0,
0
],
[
-0.0875517949461937,
8.47420883178711,
0
],
[
0.13217388093471527,
-0.2347979098558426,
8.13057804107666
]
]
| [
[
4.389200210571289,
-0.051669999957084656,
3.7673799991607666
],
[
6.549570083618164,
1.9080300331115723,
4.074530124664307
],
[
2.036789894104004,
1.8907400369644165,
3.9613699913024902
],
[
2.159029960632324,
2.106600046157837,
0.24743999540805817
],
[
8.33257007598877,
6.139249801635742,
2.0939300060272217
],
[
2.37214994430542,
-0.018219999969005585,
6.16363000869751
],
[
4.001669883728027,
4.139860153198242,
4.22560977935791
],
[
6.446569919586182,
5.955450057983398,
8.097700119018555
],
[
6.367509841918945,
-0.07543999701738358,
6.098549842834473
],
[
2.1140499114990234,
6.166749954223633,
4.249810218811035
],
[
0.1047699972987175,
2.236299991607666,
2.167789936065674
],
[
2.0955700874328613,
4.397560119628906,
2.1094799041748047
],
[
0.09161999821662903,
4.072810173034668,
8.062769889831543
],
[
4.36113977432251,
6.26639986038208,
5.963600158691406
],
[
6.52839994430542,
0.057429999113082886,
1.9613699913024902
],
[
4.224180221557617,
1.9751700162887573,
6.022459983825684
],
[
8.361599922180176,
8.402159690856934,
0.08502999693155289
],
[
4.245180130004883,
3.9805901050567627,
8.0902099609375
],
[
4.248929977416992,
8.39603042602539,
0.27542001008987427
],
[
8.3100004196167,
6.448520183563232,
6.054689884185791
],
[
4.358320236206055,
2.096129894256592,
1.9840400218963623
],
[
4.2222700119018555,
6.227590084075928,
2.040940046310425
],
[
6.4420599937438965,
3.9444100856781006,
6.204909801483154
],
[
0.12546999752521515,
1.8245999813079834,
6.152400016784668
],
[
6.301030158996582,
4.139800071716309,
2.082479953765869
],
[
8.36439037322998,
4.304440021514893,
4.1540398597717285
],
[
0.15384000539779663,
-0.0944100022315979,
3.935029983520508
],
[
2.085510015487671,
7.963260173797607,
1.877060055732727
],
[
2.2273099422454834,
6.1288299560546875,
7.710770130157471
],
[
6.5423197746276855,
2.080620050430298,
0.07716000080108643
],
[
2.016669988632202,
3.9190900325775146,
6.068459987640381
],
[
6.286399841308594,
6.400609970092773,
4.054269790649414
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5012290174223128915144120471836073743727343664764793707038110716048309518458825584582965016796882995407432369926724364791861729639610798375796172399378694 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.49747907230154575,
0.19593116361089122,
0.7359421555507358
],
[
-0.39577615930186505,
0.5986691068119984,
0.3239604297742913
],
[
1.0370691171891524,
0.07722134552529929,
0.2855979390100982
],
[
-0.19205482086483094,
-0.048987213980087194,
-0.24267088165329137
],
[
0.05067840493539881,
0.5641088734332664,
-0.34908836586669956
],
[
-0.16481247927378528,
-0.21420484380520477,
-0.11611404839110742
],
[
0.9286945894592703,
-0.5217058161482547,
-0.7276551211456368
],
[
-0.41487189554525344,
0.4746486882160054,
0.2767277019759466
],
[
-0.30854202055716984,
0.2365968765601167,
0.3166297161260196
],
[
-0.38162201453534456,
0.8482720073248192,
0.05044697017554705
],
[
-0.26105575874575443,
0.15821431765304145,
-0.7092737946512092
],
[
-0.11107916897932128,
-0.5862013256598513,
-0.5017717607832387
],
[
0.34123224259872087,
-0.1613933852882062,
0.287298094971921
],
[
0.15022419813557036,
0.24415985132815948,
0.5540732674063673
],
[
0.05430345344016888,
-0.55713836830706,
0.3655674362048205
],
[
0.512207471931299,
-0.007146690114464976,
0.016815986715779406
],
[
0.6806484421926252,
0.07768786207376775,
-0.17204412433245658
],
[
-0.0068808740029167245,
0.045706911408087025,
0.04619644254710302
],
[
0.11221012267709929,
0.015575667725682155,
-1.2503684045090908
],
[
0.3779840554899114,
-0.27279303940767785,
-0.15591581962694764
],
[
-0.20166394401319523,
0.5952635812120693,
0.423974740208752
],
[
0.47553343466690645,
-0.686439484295509,
0.02057473410713522
],
[
-0.39033977137585163,
-0.3411972370558229,
-0.493074054175068
],
[
0.03058133412217247,
-0.04262286772204145,
-0.004535460657535325
],
[
-0.25573124576179085,
0.06003995257775532,
0.19149054315751546
],
[
-0.051774453478166726,
-0.34662203754413673,
0.3087251433902839
],
[
0.050314874129999854,
-0.4737619249706785,
0.06132147507300155
],
[
-0.6722703998073563,
0.4643811313891152,
0.432274224658025
],
[
-0.25698690768276794,
-0.1479495676195188,
0.41974479529231207
],
[
-0.29970922277519974,
0.32171947801914275,
-0.27593573719616277
],
[
-0.15133159729002432,
-0.2798377498582962,
0.21603501606166145
],
[
0.21230001782638575,
-0.29019324491638204,
-0.33494835652506355
]
]
| null | [
[
-13.632974378305011,
0.5544455280310591,
-2.309356285750312
],
[
0.5544455280310591,
-14.750883326539306,
1.012210168120183
],
[
-2.309356285750312,
1.012210168120183,
-14.299879813158988
]
]
| true | null | null | -121.849776 | null | 0.633654 | 1.290013 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:53:15 | 4159986788119470301296150819975079284567055277562248581437568291497598018165695464827337740720631639072869456758712900074136092130031417931100709860573829 | PO_4159986788119470301296150 | null | null | null | [
"data.000_set.000_3"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9163058646409780240007952004922649666801371336291986707336179343423301355247715036728902201930050112367216195095092953624689104517301747944996679171870480 | CO_9163058646409780240007952 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.47944164276123,
0,
0
],
[
-0.0875517949461937,
8.47420883178711,
0
],
[
0.13217388093471527,
-0.2347979098558426,
8.13057804107666
]
]
| [
[
4.389200210571289,
-0.051669999957084656,
3.7673799991607666
],
[
6.549570083618164,
1.9080300331115723,
4.074530124664307
],
[
2.036789894104004,
1.8907400369644165,
3.9613699913024902
],
[
2.159029960632324,
2.106600046157837,
0.24743999540805817
],
[
8.33257007598877,
6.139249801635742,
2.0939300060272217
],
[
2.37214994430542,
-0.018219999969005585,
6.16363000869751
],
[
4.001669883728027,
4.139860153198242,
4.22560977935791
],
[
6.446569919586182,
5.955450057983398,
8.097700119018555
],
[
6.367509841918945,
-0.07543999701738358,
6.098549842834473
],
[
2.1140499114990234,
6.166749954223633,
4.249810218811035
],
[
0.1047699972987175,
2.236299991607666,
2.167789936065674
],
[
2.0955700874328613,
4.397560119628906,
2.1094799041748047
],
[
0.09161999821662903,
4.072810173034668,
8.062769889831543
],
[
4.36113977432251,
6.26639986038208,
5.963600158691406
],
[
6.52839994430542,
0.057429999113082886,
1.9613699913024902
],
[
4.224180221557617,
1.9751700162887573,
6.022459983825684
],
[
8.361599922180176,
8.402159690856934,
0.08502999693155289
],
[
4.245180130004883,
3.9805901050567627,
8.0902099609375
],
[
4.248929977416992,
8.39603042602539,
0.27542001008987427
],
[
8.3100004196167,
6.448520183563232,
6.054689884185791
],
[
4.358320236206055,
2.096129894256592,
1.9840400218963623
],
[
4.2222700119018555,
6.227590084075928,
2.040940046310425
],
[
6.4420599937438965,
3.9444100856781006,
6.204909801483154
],
[
0.12546999752521515,
1.8245999813079834,
6.152400016784668
],
[
6.301030158996582,
4.139800071716309,
2.082479953765869
],
[
8.36439037322998,
4.304440021514893,
4.1540398597717285
],
[
0.15384000539779663,
-0.0944100022315979,
3.935029983520508
],
[
2.085510015487671,
7.963260173797607,
1.877060055732727
],
[
2.2273099422454834,
6.1288299560546875,
7.710770130157471
],
[
6.5423197746276855,
2.080620050430298,
0.07716000080108643
],
[
2.016669988632202,
3.9190900325775146,
6.068459987640381
],
[
6.286399841308594,
6.400609970092773,
4.054269790649414
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5012290174223128915144120471836073743727343664764793707038110716048309518458825584582965016796882995407432369926724364791861729639610798375796172399378694 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.5588300228118896,
0.16677500307559967,
0.8066949844360352
],
[
-0.4862529933452606,
0.6846889853477478,
0.32906898856163025
],
[
1.1381779909133911,
0.14880000054836273,
0.28673800826072693
],
[
-0.21549899876117706,
-0.05794699862599373,
-0.33372199535369873
],
[
0.11153300106525421,
0.6538990139961243,
-0.39402100443840027
],
[
-0.24257099628448486,
-0.3000670075416565,
-0.16143099963665009
],
[
1.0848989486694336,
-0.5442529916763306,
-0.8143090009689331
],
[
-0.44933998584747314,
0.5827450156211853,
0.3034699857234955
],
[
-0.25453001260757446,
0.18951599299907684,
0.31932300329208374
],
[
-0.3962630033493042,
0.918982982635498,
0.051938001066446304
],
[
-0.31239399313926697,
0.08650600165128708,
-0.7906579971313477
],
[
-0.11785600334405899,
-0.6381739974021912,
-0.5556610226631165
],
[
0.34832999110221863,
-0.21548399329185486,
0.3350990116596222
],
[
0.10253600031137466,
0.1999559998512268,
0.6363890171051025
],
[
0.007174000144004822,
-0.643913984298706,
0.4047810137271881
],
[
0.5717499852180481,
-0.03515100106596947,
0.07084500044584274
],
[
0.7403939962387085,
0.12078399956226349,
-0.21410399675369263
],
[
0.04955499991774559,
0.04348300024867058,
0.04450000077486038
],
[
0.07515700161457062,
0.055734001100063324,
-1.3470710515975952
],
[
0.48266300559043884,
-0.40089499950408936,
-0.13436299562454224
],
[
-0.2527270019054413,
0.5907319784164429,
0.47341999411582947
],
[
0.46348801255226135,
-0.6765419840812683,
0.010931000113487244
],
[
-0.44298800826072693,
-0.2646529972553253,
-0.5637620091438293
],
[
0.00965499971061945,
0.008085000328719616,
-0.015376999974250793
],
[
-0.2483839988708496,
0.08838199824094772,
0.18485799431800842
],
[
-0.006370999850332737,
-0.46561598777770996,
0.2956329882144928
],
[
0.014224999584257603,
-0.48851698637008667,
0.1329209953546524
],
[
-0.6662219762802124,
0.5896409749984741,
0.5154979825019836
],
[
-0.2841089963912964,
-0.1575859934091568,
0.5329509973526001
],
[
-0.42256999015808105,
0.35218900442123413,
-0.30803799629211426
],
[
-0.07569299638271332,
-0.21766699850559235,
0.23620299994945526
],
[
0.2330629974603653,
-0.3744310140609741,
-0.33874401450157166
]
]
| null | [
[
4.177150726318359,
0.8031001687049866,
-2.7922425270080566
],
[
0.8031001687049866,
2.4873504638671875,
1.8181354999542236
],
[
-2.7922425270080566,
1.8181354999542236,
4.184936046600342
]
]
| true | null | null | -101.128174 | null | 0.701111 | 1.461614 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:53:15 | 1759066312134320947738958059913416908191284700827180411398126952589770799781073166463916564701260379935236928095854854745986760579634780454616601123694037 | PO_1759066312134320947738958 | null | null | null | [
"data.000_set.000_3"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9163058646409780240007952004922649666801371336291986707336179343423301355247715036728902201930050112367216195095092953624689104517301747944996679171870480 | CO_9163058646409780240007952 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.430391311645508,
0,
0
],
[
-0.05964469909667969,
4.229516506195068,
0
],
[
-0.12503114342689514,
0.017929144203662872,
12.565000534057617
]
]
| [
[
0.8225600123405457,
1.3995200395584106,
6.495810031890869
],
[
1.5600299835205078,
2.4558799266815186,
0.22536000609397888
],
[
3.006190061569214,
1.946679949760437,
8.369039535522461
],
[
3.327589988708496,
2.570120096206665,
2.457659959793091
],
[
0.34681999683380127,
0.0723700001835823,
9.286060333251953
],
[
1.9754400253295898,
0.18546999990940094,
2.32627010345459
],
[
2.4562199115753174,
0.15072999894618988,
10.970100402832031
],
[
2.741909980773926,
3.662329912185669,
6.38470983505249
],
[
1.280709981918335,
2.1013100147247314,
3.8992199897766113
],
[
4.219550132751465,
3.8511199951171875,
4.5100998878479
],
[
4.187359809875488,
0.7109799981117249,
0.4814299941062927
],
[
4.12470006942749,
2.1326000690460205,
10.793000221252441
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10605228412303473805896932433684856195939876200001992888936017669629861207719927301945120272529760497057611884770739942778612387958930445749028616672230738 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.1078731848264381,
-0.04073587443561524,
0.6807561413800418
],
[
1.501852973295267,
1.308699000203841,
0.030114535673922152
],
[
-0.6636995505078325,
-0.22443933736492594,
-0.31286722215276025
],
[
4.45252378542256,
-4.138143701994132,
-1.8599263763525065
],
[
0.6979801774899296,
-0.8233026707086251,
-1.3923346483711145
],
[
-3.3123507986110363,
3.103437836498058,
-1.216337158920589
],
[
-1.1530158581648757,
-0.9631751212720933,
0.12664135091490142
],
[
-2.248344171322743,
0.17810429326823896,
2.391783880958329
],
[
0.9774321709235192,
-2.5884202454592806,
0.7630634094088735
],
[
0.1063285038850477,
4.214953819362615,
-0.5446399745445056
],
[
-0.8165729853456946,
-1.8983585658730053,
1.4482752267673837
],
[
0.5657400702505517,
1.871378889531635,
-0.11453009794718622
]
]
| null | [
[
11.347890483466664,
-5.631498686310517,
-4.766412828616171
],
[
-5.631498686310517,
14.909577136650675,
1.2772465632844694
],
[
-4.766412828616171,
1.2772465632844694,
9.151123083592282
]
]
| true | null | null | -40.802459 | null | 2.722183 | 6.35677 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:57:19 | 8934252156367658805318529824901086939382263418500206507448533627435834139551811403800613315654867726917356515728075192649281551225436884771596301302812013 | PO_8934252156367658805318529 | null | null | null | [
"data.027_set.000_93"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9166276976816840303751121203751366080743242139708696246883505764508278663863227094400377980359005822178191036036212074403272142104992171940501776262066440 | CO_9166276976816840303751121 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.430391311645508,
0,
0
],
[
-0.05964469909667969,
4.229516506195068,
0
],
[
-0.12503114342689514,
0.017929144203662872,
12.565000534057617
]
]
| [
[
0.8225600123405457,
1.3995200395584106,
6.495810031890869
],
[
1.5600299835205078,
2.4558799266815186,
0.22536000609397888
],
[
3.006190061569214,
1.946679949760437,
8.369039535522461
],
[
3.327589988708496,
2.570120096206665,
2.457659959793091
],
[
0.34681999683380127,
0.0723700001835823,
9.286060333251953
],
[
1.9754400253295898,
0.18546999990940094,
2.32627010345459
],
[
2.4562199115753174,
0.15072999894618988,
10.970100402832031
],
[
2.741909980773926,
3.662329912185669,
6.38470983505249
],
[
1.280709981918335,
2.1013100147247314,
3.8992199897766113
],
[
4.219550132751465,
3.8511199951171875,
4.5100998878479
],
[
4.187359809875488,
0.7109799981117249,
0.4814299941062927
],
[
4.12470006942749,
2.1326000690460205,
10.793000221252441
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10605228412303473805896932433684856195939876200001992888936017669629861207719927301945120272529760497057611884770739942778612387958930445749028616672230738 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.2430019974708557,
0.019587000831961632,
0.7249240279197693
],
[
1.673280954360962,
1.260208010673523,
0.12562799453735352
],
[
-0.6611419916152954,
-0.35922300815582275,
-0.29044899344444275
],
[
4.584331035614014,
-4.11980676651001,
-1.980033040046692
],
[
0.602878987789154,
-0.7590569853782654,
-1.5181570053100586
],
[
-3.3719139099121094,
3.0741820335388184,
-1.2128390073776245
],
[
-1.2461899518966675,
-0.8802059888839722,
0.03001300059258938
],
[
-2.24652099609375,
0.1722860038280487,
2.4826080799102783
],
[
1.0421220064163208,
-2.468518018722534,
0.81700199842453
],
[
0.19249099493026733,
4.191895008087158,
-0.5415670275688171
],
[
-0.8981000185012817,
-2.037550926208496,
1.4320180416107178
],
[
0.5717660188674927,
1.906201958656311,
-0.06914900243282318
]
]
| null | [
[
18.234609603881836,
-6.128077030181885,
-4.813398361206055
],
[
-6.128077030181885,
22.594646453857422,
1.4362460374832153
],
[
-4.813398361206055,
1.4362460374832153,
16.64999008178711
]
]
| true | null | null | -32.91893 | null | 2.767995 | 6.473749 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:57:19 | 997831354506123105395398320929259179711707108378575149895013347791958531247810759540344242398938001960397310023054480697522907660607242654196571181438142 | PO_9978313545061231053953983 | null | null | null | [
"data.027_set.000_93"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9166276976816840303751121203751366080743242139708696246883505764508278663863227094400377980359005822178191036036212074403272142104992171940501776262066440 | CO_9166276976816840303751121 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
9.544896125793457,
0,
0
],
[
0.026436008512973785,
9.45037841796875,
0
],
[
-0.11686129868030548,
-0.17698855698108673,
9.71677017211914
]
]
| [
[
3.789109945297241,
4.860779762268066,
2.482480049133301
],
[
5.190919876098633,
0.9849600195884705,
8.469579696655273
],
[
7.418019771575928,
6.744800090789795,
0.5092399716377258
],
[
0.3897800147533417,
5.344749927520752,
3.1169800758361816
],
[
1.4695600271224976,
7.395569801330566,
1.7731599807739258
],
[
1.6024500131607056,
8.197509765625,
8.837320327758789
],
[
7.922830104827881,
-0.043129999190568924,
8.600959777832031
],
[
7.503880023956299,
4.335720062255859,
2.9341700077056885
],
[
8.471269607543945,
8.75590991973877,
3.8546900749206543
],
[
4.082149982452393,
7.319119930267334,
1.882930040359497
],
[
4.1190900802612305,
8.15835952758789,
7.567230224609375
],
[
3.589099884033203,
6.109710216522217,
9.23701000213623
],
[
6.303979873657227,
5.548900127410889,
8.09827995300293
],
[
6.4736199378967285,
3.969209909439087,
5.342820167541504
],
[
6.696780204772949,
0.7740899920463562,
6.172060012817383
],
[
2.181299924850464,
5.258170127868652,
6.109650135040283
],
[
3.014770030975342,
7.86506986618042,
4.2758002281188965
],
[
1.3122999668121338,
0.39715999364852905,
3.587470054626465
],
[
2.3297500610351562,
3.022819995880127,
4.233980178833008
],
[
8.558549880981445,
5.565720081329346,
5.595339775085449
],
[
5.940489768981934,
9.005260467529297,
3.7244999408721924
],
[
5.951469898223877,
0.20524999499320984,
0.9969099760055542
],
[
9.033080101013184,
6.246829986572266,
8.11089038848877
],
[
7.015460014343262,
6.7119598388671875,
3.101219892501831
],
[
4.621270179748535,
3.427989959716797,
7.138120174407959
],
[
8.929759979248047,
2.8042399883270264,
4.78164005279541
],
[
8.815540313720703,
2.4886200428009033,
8.776530265808105
],
[
7.838099956512451,
7.81210994720459,
6.3592400550842285
],
[
5.259940147399902,
2.098220109939575,
3.9535000324249268
],
[
0.13794000446796417,
2.4860899448394775,
2.24072003364563
],
[
0.8778899908065796,
3.634929895401001,
7.426980018615723
],
[
3.896559953689575,
0.7230200171470642,
5.898600101470947
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11097237374830776681364285432063605024834684602467993590774551390025316386173248963728274755558934013172845477181776425374160010878736670197316547703476977 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.36463800072669983,
-1.3414679765701294,
0.7404599785804749
],
[
-0.08629100024700165,
0.8861939907073975,
-0.8421000242233276
],
[
0.4144369959831238,
0.6430730223655701,
0.40307900309562683
],
[
0.8979009985923767,
-0.11046899855136871,
0.2027219980955124
],
[
-0.7215089797973633,
0.4365859925746918,
-0.12754899263381958
],
[
-0.3099510073661804,
-0.6584230065345764,
0.10334199666976929
],
[
-0.006500000134110451,
-0.3212220072746277,
0.49147599935531616
],
[
-0.05451599881052971,
-2.8744149208068848,
-1.208577036857605
],
[
1.8757059574127197,
0.6779590249061584,
0.14541399478912354
],
[
1.9998739957809448,
1.5637999773025513,
0.0940679982304573
],
[
-0.550121009349823,
-0.836933970451355,
-0.013047000393271446
],
[
0.13571800291538239,
-0.5244690179824829,
-0.8491520285606384
],
[
-0.9405400156974792,
-0.575760006904602,
-1.2197279930114746
],
[
-0.46557798981666565,
0.08684299886226654,
0.911346971988678
],
[
0.36654698848724365,
0.7437970042228699,
-0.367792010307312
],
[
1.2960540056228638,
1.3774759769439697,
-1.2302099466323853
],
[
0.13003599643707275,
0.0671980008482933,
0.8092780113220215
],
[
0.21301400661468506,
0.46313801407814026,
-0.051006998866796494
],
[
0.14887599647045135,
0.10691700130701065,
-0.04849199950695038
],
[
1.2384059429168701,
-1.7858840227127075,
-1.0514320135116577
],
[
-2.0897018909454346,
0.18209399282932281,
-0.1252869963645935
],
[
0.39253199100494385,
-0.9371140003204346,
1.199673056602478
],
[
0.8342949748039246,
-0.11503099650144577,
1.2392560243606567
],
[
-0.850845992565155,
1.2357089519500732,
0.2650740146636963
],
[
-0.6225399971008301,
0.04022099822759628,
0.28508201241493225
],
[
0.6081389784812927,
-0.345007985830307,
0.7004650235176086
],
[
-1.8484619855880737,
-1.4145959615707397,
2.1184279918670654
],
[
-0.862401008605957,
1.7884479761123657,
0.13974100351333618
],
[
-0.839169979095459,
0.7825080156326294,
-0.6295980215072632
],
[
0.007133000064641237,
0.15931099653244019,
-0.6485739946365356
],
[
0.6037439703941345,
0.24725200235843658,
-0.8253499865531921
],
[
-0.5496490001678467,
0.3522700071334839,
-0.6110090017318726
]
]
| null | [
[
-9.952445030212402,
3.816209077835083,
-4.729929447174072
],
[
3.816209077835083,
1.2477694749832153,
-1.8230044841766357
],
[
-4.729929447174072,
-1.8230044841766357,
-6.245657920837402
]
]
| true | null | null | -83.998383 | null | 1.363755 | 3.147321 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:25:31 | 5967980986459811808127848636914902102804201991753310506749581038969195484236052635344149994857120328363056802232500748941900823047118669700430291659788390 | PO_5967980986459811808127848 | null | null | null | [
"data.000_set.000_0"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9190189390014919046835974921950793373486715024310725465274332315890422527689942589042515751579751380029877742656824785689768416163978128016768873581233475 | CO_9190189390014919046835974 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
9.544896125793457,
0,
0
],
[
0.026436008512973785,
9.45037841796875,
0
],
[
-0.11686129868030548,
-0.17698855698108673,
9.71677017211914
]
]
| [
[
3.789109945297241,
4.860779762268066,
2.482480049133301
],
[
5.190919876098633,
0.9849600195884705,
8.469579696655273
],
[
7.418019771575928,
6.744800090789795,
0.5092399716377258
],
[
0.3897800147533417,
5.344749927520752,
3.1169800758361816
],
[
1.4695600271224976,
7.395569801330566,
1.7731599807739258
],
[
1.6024500131607056,
8.197509765625,
8.837320327758789
],
[
7.922830104827881,
-0.043129999190568924,
8.600959777832031
],
[
7.503880023956299,
4.335720062255859,
2.9341700077056885
],
[
8.471269607543945,
8.75590991973877,
3.8546900749206543
],
[
4.082149982452393,
7.319119930267334,
1.882930040359497
],
[
4.1190900802612305,
8.15835952758789,
7.567230224609375
],
[
3.589099884033203,
6.109710216522217,
9.23701000213623
],
[
6.303979873657227,
5.548900127410889,
8.09827995300293
],
[
6.4736199378967285,
3.969209909439087,
5.342820167541504
],
[
6.696780204772949,
0.7740899920463562,
6.172060012817383
],
[
2.181299924850464,
5.258170127868652,
6.109650135040283
],
[
3.014770030975342,
7.86506986618042,
4.2758002281188965
],
[
1.3122999668121338,
0.39715999364852905,
3.587470054626465
],
[
2.3297500610351562,
3.022819995880127,
4.233980178833008
],
[
8.558549880981445,
5.565720081329346,
5.595339775085449
],
[
5.940489768981934,
9.005260467529297,
3.7244999408721924
],
[
5.951469898223877,
0.20524999499320984,
0.9969099760055542
],
[
9.033080101013184,
6.246829986572266,
8.11089038848877
],
[
7.015460014343262,
6.7119598388671875,
3.101219892501831
],
[
4.621270179748535,
3.427989959716797,
7.138120174407959
],
[
8.929759979248047,
2.8042399883270264,
4.78164005279541
],
[
8.815540313720703,
2.4886200428009033,
8.776530265808105
],
[
7.838099956512451,
7.81210994720459,
6.3592400550842285
],
[
5.259940147399902,
2.098220109939575,
3.9535000324249268
],
[
0.13794000446796417,
2.4860899448394775,
2.24072003364563
],
[
0.8778899908065796,
3.634929895401001,
7.426980018615723
],
[
3.896559953689575,
0.7230200171470642,
5.898600101470947
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11097237374830776681364285432063605024834684602467993590774551390025316386173248963728274755558934013172845477181776425374160010878736670197316547703476977 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.21464285115322923,
-1.3890340469979299,
0.8157517219944459
],
[
-0.08000800011904499,
0.8729931641921601,
-0.78380685691976
],
[
0.4592152461679327,
0.5911503185459192,
0.4095827611650178
],
[
0.8864993306647291,
0.11653009044282595,
0.09678822330467128
],
[
-0.9385138960618556,
0.39978787237971003,
-0.18651234931569016
],
[
-0.2916528058941711,
-0.5840597600628916,
0.03884703160913869
],
[
-0.016020935693453274,
-0.2333751071148925,
0.4620776099558593
],
[
-0.11478101756134654,
-2.84500078740669,
-1.2905266691989046
],
[
1.8776208243058445,
0.6633311504249804,
0.041038235808330145
],
[
1.8628457149713853,
1.5365185377374255,
0.04097112682250306
],
[
-0.44621485933327176,
-0.8552570592996789,
0.0012629418647582668
],
[
0.18185398108857342,
-0.5103359744626801,
-0.8866000056616308
],
[
-0.9334552273276294,
-0.6257265503490275,
-1.0543536000852303
],
[
-0.510720609948394,
0.14131892304139404,
0.883382527461961
],
[
0.4414936701769958,
0.6421026326662354,
-0.2845658977843106
],
[
1.3598329414088615,
1.4049489834421909,
-1.2599634386146603
],
[
0.07709995328920922,
0.0652094592542806,
0.818600936400515
],
[
0.22708214321237646,
0.3634631103334042,
-0.06310564664093476
],
[
0.2212901627949543,
0.12685532619703468,
-0.02283478938443255
],
[
1.219208064906442,
-1.6849450839439908,
-1.0127497956712659
],
[
-1.9659118140933027,
0.19322810875690166,
-0.17138816573700003
],
[
0.39665274514555926,
-0.8594792548854506,
1.178913422814212
],
[
0.8347323649725976,
-0.17329386101426852,
1.2853296314523195
],
[
-0.9195707255802439,
1.2807320747024882,
0.1944684953077962
],
[
-0.5737420418514165,
0.10130394539376794,
0.33311826736403827
],
[
0.49392571864753243,
-0.39768316096732637,
0.8109177447152621
],
[
-1.9786429379965844,
-1.3243179221079158,
1.9637213526216977
],
[
-0.8211418038652294,
1.7936652844937149,
0.19442839111705795
],
[
-0.786918775528509,
0.6483993726058142,
-0.6602923229422193
],
[
-0.043959724649301604,
0.0582648786397372,
-0.6725273421070432
],
[
0.6896980026943631,
0.1744497430806511,
-0.7130869340140144
],
[
-0.5931548918223085,
0.3082566651657106,
-0.5068855739344277
]
]
| null | [
[
-23.38522968533171,
2.4524823101080173,
-4.860498072098444
],
[
2.4524823101080173,
-11.36946435722952,
-2.090918409863335
],
[
-4.860498072098444,
-2.090918409863335,
-18.466352880890938
]
]
| true | null | null | -98.858736 | null | 1.343299 | 3.126126 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:25:31 | 11145832406450951070594647096426065153995911440264792893402564761234222173608478982442130019699560187451995609279124970830437690754004535228716199644709091 | PO_1114583240645095107059464 | null | null | null | [
"data.000_set.000_0"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9190189390014919046835974921950793373486715024310725465274332315890422527689942589042515751579751380029877742656824785689768416163978128016768873581233475 | CO_9190189390014919046835974 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.759413957595825,
0,
0
],
[
1.3797069787979126,
2.3897221088409424,
0
],
[
0,
0,
17.26717758178711
]
]
| [
[
1.3866499662399292,
2.361639976501465,
9.304340362548828
],
[
2.664400100708008,
0.5903900265693665,
1.7821500301361084
],
[
1.469040036201477,
0.4613499939441681,
6.985799789428711
],
[
3.6046299934387207,
1.6219500303268433,
16.640300750732422
],
[
1.4860199689865112,
0.2898600101470947,
12.01449966430664
],
[
1.8066200017929077,
1.8439699411392212,
4.341660022735596
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6845777097104985876962539764591667724113792963641696082534507231870783904157178960488778368176307716304887986646564573684724873248876014792591047770917501 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.09821199543334683,
-0.06963701697521246,
1.3329465542024765
],
[
-0.062371907822284196,
0.020633755896589993,
0.8019178213722197
],
[
-0.1179243020848396,
0.12912284623671527,
-1.4515402354965379
],
[
0.05563201317029061,
-0.014468170206463526,
-1.1127098574879102
],
[
-0.001985066246729242,
-0.03450077807901244,
0.09553176169440308
],
[
0.02843726638606289,
-0.03115063256524993,
0.3338548982137952
]
]
| null | [
[
6.826766808976304,
0.08629629712926225,
0.041928289611468945
],
[
0.08629629712926225,
6.537399424747771,
-0.24841407685172195
],
[
0.041928289611468945,
-0.24841407685172195,
3.458088685166289
]
]
| true | null | null | -21.945679 | null | 0.859551 | 1.462036 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:55:16 | 3860228028519641259997917707083568367387245681340522069593055926539361638755940811511477991755806993309182633933963815944510315185794539110974573919508402 | PO_3860228028519641259997917 | null | null | null | [
"data.036_set.000_6"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9207968552383344827622975051244333211216817036916087406276427900945128320946595303853251388028033941593226536401589903579685308231771806546049040699600137 | CO_9207968552383344827622975 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.759413957595825,
0,
0
],
[
1.3797069787979126,
2.3897221088409424,
0
],
[
0,
0,
17.26717758178711
]
]
| [
[
1.3866499662399292,
2.361639976501465,
9.304340362548828
],
[
2.664400100708008,
0.5903900265693665,
1.7821500301361084
],
[
1.469040036201477,
0.4613499939441681,
6.985799789428711
],
[
3.6046299934387207,
1.6219500303268433,
16.640300750732422
],
[
1.4860199689865112,
0.2898600101470947,
12.01449966430664
],
[
1.8066200017929077,
1.8439699411392212,
4.341660022735596
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6845777097104985876962539764591667724113792963641696082534507231870783904157178960488778368176307716304887986646564573684724873248876014792591047770917501 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.12452100217342377,
-0.10813699662685394,
1.4799089431762695
],
[
-0.07248400151729584,
0.05068200081586838,
0.754584014415741
],
[
-0.0987979993224144,
0.11176300048828125,
-1.5082160234451294
],
[
0.06607899814844131,
-0.017076000571250916,
-1.0836759805679321
],
[
-0.016844000667333603,
0.0011439999798312783,
0.04147600010037422
],
[
-0.0024739999789744616,
-0.03837599977850914,
0.3159239888191223
]
]
| null | [
[
10.914948463439941,
0.12435297667980194,
0.08226710557937622
],
[
0.12435297667980194,
10.682099342346191,
-0.2752634286880493
],
[
0.08226710557937622,
-0.2752634286880493,
6.495174407958984
]
]
| true | null | null | -18.143982 | null | 0.868876 | 1.515575 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:55:16 | 12292957949213036853407192544360988580160874940536320942510784522649778007770146122195986764431476283344454327033361826150630124638768344256362198424125384 | PO_1229295794921303685340719 | null | null | null | [
"data.036_set.000_6"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9207968552383344827622975051244333211216817036916087406276427900945128320946595303853251388028033941593226536401589903579685308231771806546049040699600137 | CO_9207968552383344827622975 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.174080848693848,
0,
0
],
[
-0.0815284475684166,
4.231529712677002,
0
],
[
-0.09936016798019409,
0.5119107365608215,
20.077253341674805
]
]
| [
[
0.15001000463962555,
4.306519985198975,
4.467120170593262
],
[
2.2367498874664307,
2.398900032043457,
0.329010009765625
],
[
-0.019770000129938126,
2.155669927597046,
6.291069984436035
],
[
2.2059199810028076,
4.107950210571289,
6.306769847869873
],
[
1.7508900165557861,
2.2529499530792236,
8.503459930419922
],
[
1.8294399976730347,
4.3780598640441895,
10.581100463867188
],
[
3.9866199493408203,
2.316119909286499,
2.419689893722534
],
[
3.6711299419403076,
2.175260066986084,
10.553099632263184
],
[
2.168649911880493,
2.288870096206665,
4.295979976654053
],
[
0.015490000136196613,
0.334089994430542,
0.3361800014972687
],
[
2.1512598991394043,
0.22432999312877655,
2.3872299194335938
],
[
4.035120010375977,
4.3297600746154785,
8.593509674072266
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4251368286644786725483062975336513644417445348347993549862943862692566191841241225492236315717949853227844996606769040211154189255098936338388900209394482 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.265377014875412,
0.4287639856338501,
-0.7119100093841553
],
[
-0.7591320276260376,
0.04263899847865105,
-0.15520499646663666
],
[
0.36122599244117737,
-0.46354299783706665,
0.9338020086288452
],
[
-0.29364699125289917,
0.9887670278549194,
1.2749249935150146
],
[
0.3391599953174591,
-0.1281290054321289,
-0.1940920054912567
],
[
-0.3908799886703491,
-0.39857199788093567,
-0.01694599911570549
],
[
1.865623950958252,
0.1320980042219162,
-0.6639130115509033
],
[
0.6694859862327576,
0.4526140093803406,
-0.06025499850511551
],
[
-0.927944004535675,
-0.7050359845161438,
0.4230720102787018
],
[
0.43379101157188416,
-0.14353999495506287,
0.10236600041389465
],
[
-0.5348290205001831,
-0.18453200161457062,
-0.5012030005455017
],
[
-0.49747800827026367,
-0.021530000492930412,
-0.4306409955024719
]
]
| null | [
[
-0.5825852155685425,
0.3829224109649658,
-0.07285717874765396
],
[
0.3829224109649658,
-1.2729588747024536,
1.334839940071106
],
[
-0.07285717874765396,
1.334839940071106,
3.5737600326538086
]
]
| true | null | null | -35.782513 | null | 0.939888 | 1.984637 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:41:42 | 9544312558073467798255039694615432575567421273229595069082991298465954515222436047341471035007756200334373876614489508230447223550016647921225927704312693 | PO_9544312558073467798255039 | null | null | null | [
"data.027_set.000_76"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9210781591178664814147904108845050749121579677268685553449642639849019792182124374941813700022498482908268575918214389789724069397122389097298952372752360 | CO_9210781591178664814147904 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.174080848693848,
0,
0
],
[
-0.0815284475684166,
4.231529712677002,
0
],
[
-0.09936016798019409,
0.5119107365608215,
20.077253341674805
]
]
| [
[
0.15001000463962555,
4.306519985198975,
4.467120170593262
],
[
2.2367498874664307,
2.398900032043457,
0.329010009765625
],
[
-0.019770000129938126,
2.155669927597046,
6.291069984436035
],
[
2.2059199810028076,
4.107950210571289,
6.306769847869873
],
[
1.7508900165557861,
2.2529499530792236,
8.503459930419922
],
[
1.8294399976730347,
4.3780598640441895,
10.581100463867188
],
[
3.9866199493408203,
2.316119909286499,
2.419689893722534
],
[
3.6711299419403076,
2.175260066986084,
10.553099632263184
],
[
2.168649911880493,
2.288870096206665,
4.295979976654053
],
[
0.015490000136196613,
0.334089994430542,
0.3361800014972687
],
[
2.1512598991394043,
0.22432999312877655,
2.3872299194335938
],
[
4.035120010375977,
4.3297600746154785,
8.593509674072266
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4251368286644786725483062975336513644417445348347993549862943862692566191841241225492236315717949853227844996606769040211154189255098936338388900209394482 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.16404552548159013,
0.39578907732060165,
-0.620241596788773
],
[
-0.6662201251393582,
0.046735391734630996,
-0.0685684594272645
],
[
0.33029750870776775,
-0.45814174264569446,
0.8090027089415485
],
[
-0.1845656653897519,
0.8562649730923773,
1.1602272524084032
],
[
0.21951505795928877,
-0.08285456348882238,
-0.35134505347330247
],
[
-0.3296507539566225,
-0.37431871320826754,
-0.08402344331145506
],
[
1.6929803583814331,
0.12084837917818067,
-0.459430505215212
],
[
0.5468345128787329,
0.42212524200698565,
-0.13961155860531907
],
[
-0.9090240929393556,
-0.6420336139517957,
0.385412606772444
],
[
0.39887667943655697,
-0.10619140440798448,
0.19366789640581833
],
[
-0.5138889409759382,
-0.17534377186053066,
-0.30649012676370113
],
[
-0.4211091326904546,
-0.002879210928840189,
-0.5185997246684734
]
]
| null | [
[
-6.180986716778866,
0.18620766485501208,
-0.4020640010875035
],
[
0.18620766485501208,
-6.701442470944557,
1.1452707084083609
],
[
-0.4020640010875035,
1.1452707084083609,
-0.5264146377144723
]
]
| true | null | null | -42.096644 | null | 0.848523 | 1.758369 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:41:42 | 6246897318947468805789402921345479592147226544583803552992244937601605312407489290065426068124401625633127539049993878960668993801893370976074922196363511 | PO_6246897318947468805789402 | null | null | null | [
"data.027_set.000_76"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9210781591178664814147904108845050749121579677268685553449642639849019792182124374941813700022498482908268575918214389789724069397122389097298952372752360 | CO_9210781591178664814147904 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.401926517486572,
0,
0
],
[
3.1348419189453125,
5.518862247467041,
0
],
[
-0.18575379252433777,
-0.1610204428434372,
10.070680618286133
]
]
| [
[
3.2475500106811523,
0.8979499936103821,
7.820030212402344
],
[
2.7751901149749756,
3.450439929962158,
4.780210018157959
],
[
1.8069900274276733,
0.7424799799919128,
5.348400115966797
],
[
7.638840198516846,
2.6946001052856445,
6.602779865264893
],
[
5.597780227661133,
5.0866899490356445,
3.084130048751831
],
[
6.138700008392334,
0.3562000095844269,
2.950850009918213
],
[
4.296689987182617,
2.865760087966919,
2.680690050125122
],
[
5.389699935913086,
3.2158100605010986,
5.193570137023926
],
[
7.220769882202148,
4.523900032043457,
9.167099952697754
],
[
7.662529945373535,
3.9125499725341797,
1.9232100248336792
],
[
6.949160099029541,
1.838629961013794,
9.94616985321045
],
[
5.8861799240112305,
0.6264500021934509,
7.661870002746582
],
[
5.208889961242676,
3.601670026779175,
7.830589771270752
],
[
7.514520168304443,
5.179269790649414,
4.999030113220215
],
[
3.8502299785614014,
4.409150123596191,
9.75082015991211
],
[
3.022900104522705,
1.1331000328063965,
0.9091299772262573
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1111020858004266327665533782545724419647133296377284869249181572219810482922183258071503658232513270008807558068158750245890012174510682252485543443546658 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.5682129859924316,
2.1749510765075684,
-1.327201008796692
],
[
2.726807117462158,
-1.471034049987793,
-1.4553029537200928
],
[
0.3434770107269287,
-2.799225091934204,
-1.2568320035934448
],
[
-1.7562400102615356,
2.153809070587158,
4.060042858123779
],
[
-0.2512519955635071,
0.8010630011558533,
-0.8656219840049744
],
[
0.18492400646209717,
0.413224995136261,
-0.04619299992918968
],
[
-0.17910300195217133,
-1.3061100244522095,
-1.3243019580841064
],
[
0.22480200231075287,
-0.2706269919872284,
-0.23446199297904968
],
[
1.9989880323410034,
-1.5304360389709473,
2.230180025100708
],
[
0.6834869980812073,
-0.6184859871864319,
-0.7972189784049988
],
[
-0.3055729866027832,
0.1868000030517578,
-0.06486999988555908
],
[
0.7253440022468567,
-0.008368000388145447,
-0.15595899522304535
],
[
-0.10766799747943878,
-1.2855470180511475,
-1.4468740224838257
],
[
-1.807731032371521,
2.7042579650878906,
0.9766259789466858
],
[
-1.3647350072860718,
0.9803079962730408,
1.7088600397109985
],
[
0.45268499851226807,
-0.1245800033211708,
-0.0008699999889358878
]
]
| null | [
[
7.945499897003174,
-6.543136119842529,
-4.681005001068115
],
[
-6.543136119842529,
5.231018543243408,
4.043567657470703
],
[
-4.681005001068115,
4.043567657470703,
5.031497955322266
]
]
| true | null | null | -43.969875 | null | 2.016486 | 4.920083 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:59:51 | 1718972814252662459650216714734893995668259660079593456370636791323365770379669628442588690682070785654965193069934451166480491582230878340679634656193992 | PO_1718972814252662459650216 | null | null | null | [
"data.010_set.000_10"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9218943064439271269300380463167197289664153372638264762022129893394187199062670390257912454616140463809026562826380848111238064623578659868954786696019335 | CO_9218943064439271269300380 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.401926517486572,
0,
0
],
[
3.1348419189453125,
5.518862247467041,
0
],
[
-0.18575379252433777,
-0.1610204428434372,
10.070680618286133
]
]
| [
[
3.2475500106811523,
0.8979499936103821,
7.820030212402344
],
[
2.7751901149749756,
3.450439929962158,
4.780210018157959
],
[
1.8069900274276733,
0.7424799799919128,
5.348400115966797
],
[
7.638840198516846,
2.6946001052856445,
6.602779865264893
],
[
5.597780227661133,
5.0866899490356445,
3.084130048751831
],
[
6.138700008392334,
0.3562000095844269,
2.950850009918213
],
[
4.296689987182617,
2.865760087966919,
2.680690050125122
],
[
5.389699935913086,
3.2158100605010986,
5.193570137023926
],
[
7.220769882202148,
4.523900032043457,
9.167099952697754
],
[
7.662529945373535,
3.9125499725341797,
1.9232100248336792
],
[
6.949160099029541,
1.838629961013794,
9.94616985321045
],
[
5.8861799240112305,
0.6264500021934509,
7.661870002746582
],
[
5.208889961242676,
3.601670026779175,
7.830589771270752
],
[
7.514520168304443,
5.179269790649414,
4.999030113220215
],
[
3.8502299785614014,
4.409150123596191,
9.75082015991211
],
[
3.022900104522705,
1.1331000328063965,
0.9091299772262573
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1111020858004266327665533782545724419647133296377284869249181572219810482922183258071503658232513270008807558068158750245890012174510682252485543443546658 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.5084048693550387,
2.2150374109288755,
-1.3547415767113014
],
[
2.7101870178430265,
-1.5698926581420602,
-1.2645645844229056
],
[
0.3892348264495151,
-2.6801871269728466,
-1.2900281537374916
],
[
-1.630424080556121,
2.150919713309484,
3.9208445477162543
],
[
-0.2107674705927928,
0.8602593388026761,
-0.9008811797852927
],
[
0.17006080194348605,
0.5754245331439033,
-0.12074400740852655
],
[
-0.11468048396740334,
-1.4492329329950775,
-1.2627252774158193
],
[
0.16956861226159398,
-0.37546480850764374,
-0.19153459289198732
],
[
2.0350530537312514,
-1.4852374294458341,
2.1806006198891525
],
[
0.5512990522701378,
-0.6782134111898621,
-0.8085611668877347
],
[
-0.38409107453230285,
0.16929534893905415,
0.08173427325107485
],
[
0.6727709847419397,
-0.1026656068007318,
-0.14628039187060127
],
[
-0.23273421468184732,
-1.1730496586941692,
-1.505998133511208
],
[
-1.7358780962309621,
2.786811679709142,
0.9574022640348141
],
[
-1.3863627147280766,
0.7682790204014709,
1.631365882284709
],
[
0.5051678060374099,
-0.012082510966130514,
0.0741134822551222
]
]
| null | [
[
-0.7681445064710193,
-6.9518797077570555,
-4.518591025264688
],
[
-6.9518797077570555,
-3.211135146945729,
3.7177675586930286
],
[
-4.518591025264688,
3.7177675586930286,
-3.350901698907613
]
]
| true | null | null | -53.391152 | null | 2.010654 | 4.760017 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:59:51 | 403308182529137054191611495349887422583241171489447734068795400335953159988630922559726315718412854897814427215559301597463139054542710346154209538766094 | PO_4033081825291370541916114 | null | null | null | [
"data.010_set.000_10"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9218943064439271269300380463167197289664153372638264762022129893394187199062670390257912454616140463809026562826380848111238064623578659868954786696019335 | CO_9218943064439271269300380 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
11.16450023651123
]
]
| [
[
1.9918099641799927,
2.063920021057129,
7.8661298751831055
],
[
0.04109000042080879,
3.9897899627685547,
4.048550128936768
],
[
0.01850000023841858,
2.0846099853515625,
9.664850234985352
],
[
2.09060001373291,
3.949709892272949,
6.245610237121582
],
[
2.0343499183654785,
0.05073000118136406,
2.28617000579834
],
[
2.124690055847168,
4.012060165405273,
9.667699813842773
],
[
1.9748599529266357,
2.1206400394439697,
0.5139600038528442
],
[
1.9944100379943848,
1.9492100477218628,
4.013219833374023
],
[
0.021090000867843628,
1.9392399787902832,
6.146329879760742
],
[
4.041170120239258,
0.014519999735057354,
7.931859970092773
],
[
4.003680229187012,
0.16122999787330627,
0.37907999753952026
],
[
4.053760051727295,
2.054349899291992,
2.223520040512085
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2990736007166966505017464994868053086249409912524290648595800784521023422052017217459458284635241827834804547843513941374609622422922849860200688978485738 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.4875957050780559,
-1.9215889589314776,
1.4222517458475739
],
[
-0.47205637663300815,
0.20174856060854424,
2.1977800496188107
],
[
-0.015137508984780113,
-0.2738139654833508,
1.383932045266925
],
[
-0.5997714290688421,
1.3842144629398963,
-4.046777891563511
],
[
0.06711716663545084,
-0.7872328781078614,
-0.7794595492350653
],
[
-1.5448633531569649,
1.030321850927799,
1.4951897921318709
],
[
0.329822528447094,
-0.08091389652316051,
-1.7526173961778286
],
[
0.49813536340570974,
0.7912831368246743,
2.684953845865573
],
[
-0.33058421987464615,
0.32229184919690773,
-2.767762373245926
],
[
1.313089336254209,
0.017805255932522305,
0.04707687511791117
],
[
0.7335480809076983,
-1.062142476096736,
-0.23869506483180844
],
[
-0.4668972972161563,
0.3780291509284073,
0.354127645533993
]
]
| null | [
[
33.58815274160756,
0.5973892387084232,
-0.1421809116855924
],
[
0.5973892387084232,
34.67599359428453,
-0.3006029573901275
],
[
-0.1421809116855924,
-0.3006029573901275,
37.80955549708674
]
]
| true | null | null | -43.361653 | null | 2.056572 | 4.318818 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:25:52 | 13379047945434559235345897863010021496467028781831061955922391497687921732968258775995667202401126767605591452283046247290948737115025964890341871648906754 | PO_1337904794543455923534589 | null | null | null | [
"data.024_set.000_82"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9231052415970881496929644659923731908683533297276813590575334489413988835206724783208967738322492190585360395475258545974654443963858964844586494507180837 | CO_9231052415970881496929644 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
11.16450023651123
]
]
| [
[
1.9918099641799927,
2.063920021057129,
7.8661298751831055
],
[
0.04109000042080879,
3.9897899627685547,
4.048550128936768
],
[
0.01850000023841858,
2.0846099853515625,
9.664850234985352
],
[
2.09060001373291,
3.949709892272949,
6.245610237121582
],
[
2.0343499183654785,
0.05073000118136406,
2.28617000579834
],
[
2.124690055847168,
4.012060165405273,
9.667699813842773
],
[
1.9748599529266357,
2.1206400394439697,
0.5139600038528442
],
[
1.9944100379943848,
1.9492100477218628,
4.013219833374023
],
[
0.021090000867843628,
1.9392399787902832,
6.146329879760742
],
[
4.041170120239258,
0.014519999735057354,
7.931859970092773
],
[
4.003680229187012,
0.16122999787330627,
0.37907999753952026
],
[
4.053760051727295,
2.054349899291992,
2.223520040512085
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2990736007166966505017464994868053086249409912524290648595800784521023422052017217459458284635241827834804547843513941374609622422922849860200688978485738 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.5230780243873596,
-1.9582600593566895,
1.439391016960144
],
[
-0.5020999908447266,
0.218982994556427,
2.256208896636963
],
[
-0.022769000381231308,
-0.2954759895801544,
1.385928988456726
],
[
-0.6352249979972839,
1.4254610538482666,
-4.120861053466797
],
[
0.05332599952816963,
-0.8062999844551086,
-0.808027982711792
],
[
-1.6194969415664673,
1.1049350500106812,
1.4543579816818237
],
[
0.36171799898147583,
-0.09854699671268463,
-1.7472200393676758
],
[
0.539900004863739,
0.8170560002326965,
2.7238759994506836
],
[
-0.33702701330184937,
0.3460119962692261,
-2.7872540950775146
],
[
1.3362499475479126,
0.001749000046402216,
0.07525499910116196
],
[
0.7733569741249084,
-1.1430909633636475,
-0.23070499300956726
],
[
-0.47101300954818726,
0.3874799907207489,
0.3590500056743622
]
]
| null | [
[
44.45724105834961,
0.6191290020942688,
-0.1527853161096573
],
[
0.6191290020942688,
45.525390625,
-0.30341166257858276
],
[
-0.1527853161096573,
-0.30341166257858276,
47.72947311401367
]
]
| true | null | null | -34.170506 | null | 2.097588 | 4.406466 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:25:52 | 3091432187224761332705280972102108271096277785718362512240739883207869050006644519418174367528851436375165452780903055682388014945047219811207037521305078 | PO_3091432187224761332705280 | null | null | null | [
"data.024_set.000_82"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9231052415970881496929644659923731908683533297276813590575334489413988835206724783208967738322492190585360395475258545974654443963858964844586494507180837 | CO_9231052415970881496929644 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.9385483264923096,
0,
0
],
[
1.5010656118392944,
2.550387382507324,
0
],
[
-0.12554407119750977,
-0.05814369022846222,
12.618091583251953
]
]
| [
[
1.4293800592422485,
2.4737799167633057,
9.166919708251953
],
[
1.5066299438476562,
0.7491700053215027,
6.967710018157959
],
[
-0.00394000019878149,
0.04758000001311302,
4.616519927978516
],
[
1.3527899980545044,
0.8397700190544128,
2.4682600498199463
],
[
1.324720025062561,
0.8189399838447571,
10.926300048828125
],
[
2.9165899753570557,
0.019750000908970833,
0.7359499931335449
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5496188869978383325176819253882834104461536065189726074675190372840470237997743681305822196395638504049820666329506817927160845235948181709644722036387136 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.35169875150813934,
0.2524864536020899,
-6.55829874523657
],
[
-0.17735966592863775,
0.08796752663593775,
-0.921352254302732
],
[
-0.14392007179026256,
-0.1427242076162254,
1.3729353068003152
],
[
1.0669729798723244,
0.5235914450462618,
6.923548693251682
],
[
0.4796228101039061,
-0.29718628204452924,
7.671852082088529
],
[
-0.8736172858480294,
-0.4241349058212127,
-8.488686513112699
]
]
| null | [
[
18.35946155655389,
2.021181290253547,
2.3976358712819312
],
[
2.021181290253547,
17.952552488256643,
-0.03889048532287427
],
[
2.3976358712819312,
-0.03889048532287427,
32.29779472836682
]
]
| true | null | null | -19.541076 | null | 5.360704 | 8.544056 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:17:01 | 2502125758374003503220954811126131495419450921907910842926829164369967795893121701549503050325231650855059507397732444304186974232973840379843449017113410 | PO_2502125758374003503220954 | null | null | null | [
"data.038_set.000_97"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9247041744812225096828589599322564067927038472555468610839015811140194170287176930234763458011940065106943275071620934630725553638942386859912128765544367 | CO_9247041744812225096828589 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.9385483264923096,
0,
0
],
[
1.5010656118392944,
2.550387382507324,
0
],
[
-0.12554407119750977,
-0.05814369022846222,
12.618091583251953
]
]
| [
[
1.4293800592422485,
2.4737799167633057,
9.166919708251953
],
[
1.5066299438476562,
0.7491700053215027,
6.967710018157959
],
[
-0.00394000019878149,
0.04758000001311302,
4.616519927978516
],
[
1.3527899980545044,
0.8397700190544128,
2.4682600498199463
],
[
1.324720025062561,
0.8189399838447571,
10.926300048828125
],
[
2.9165899753570557,
0.019750000908970833,
0.7359499931335449
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5496188869978383325176819253882834104461536065189726074675190372840470237997743681305822196395638504049820666329506817927160845235948181709644722036387136 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.3242320120334625,
0.24195100367069244,
-6.639451026916504
],
[
-0.1942799985408783,
0.1123490035533905,
-1.009647011756897
],
[
-0.15105099976062775,
-0.17155300080776215,
1.475484013557434
],
[
1.0643190145492554,
0.5325030088424683,
6.9950971603393555
],
[
0.465505987405777,
-0.29091599583625793,
7.758874893188477
],
[
-0.8602619767189026,
-0.42433398962020874,
-8.58035945892334
]
]
| null | [
[
23.034929275512695,
2.049532890319824,
2.329998254776001
],
[
2.049532890319824,
22.63409423828125,
0.006037476006895304
],
[
2.329998254776001,
0.006037476006895304,
38.1130485534668
]
]
| true | null | null | -14.986814 | null | 5.447805 | 8.63381 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:17:01 | 1135093313468249534289441380468642112222871446418637542164692133907433042812998193509749585435151492343385474673396812529632082839199721368823665688412945 | PO_1135093313468249534289441 | null | null | null | [
"data.038_set.000_97"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9247041744812225096828589599322564067927038472555468610839015811140194170287176930234763458011940065106943275071620934630725553638942386859912128765544367 | CO_9247041744812225096828589 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.598886013031006,
0,
0
],
[
0.02819276787340641,
3.7907447814941406,
0
],
[
-0.2716619074344635,
-0.11811061948537827,
10.25124740600586
]
]
| [
[
4.0789899826049805,
1.8373500108718872,
6.625830173492432
],
[
-0.18556000292301178,
-0.07433000206947327,
7.895480155944824
],
[
1.146440029144287,
1.80253005027771,
9.18710994720459
],
[
4.098859786987305,
1.7946799993515015,
4.3684401512146
],
[
1.274359941482544,
1.8573700189590454,
4.3572001457214355
],
[
1.321329951286316,
1.8685400485992432,
1.8709299564361572
],
[
2.787569999694824,
3.7832000255584717,
0.5840299725532532
],
[
2.667419910430908,
-0.020889999344944954,
3.1050500869750977
],
[
2.6582798957824707,
-0.08635000139474869,
7.834949970245361
],
[
5.4651899337768555,
-0.006440000142902136,
3.1009600162506104
],
[
-0.03359999880194664,
3.681730031967163,
5.38608980178833
],
[
4.10407018661499,
1.9084899425506592,
1.8585599660873413
],
[
5.579380035400391,
3.7736499309539795,
0.5392299890518188
],
[
3.9501700401306152,
1.7885600328445435,
9.164939880371094
],
[
1.2986600399017334,
1.8149199485778809,
6.683189868927002
],
[
2.7184998989105225,
3.7102301120758057,
5.382629871368408
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10607801995509189107775439781564995721809320619857474859653628057605408683935528532359695668023602230358339252311250030175497172437455553787683750221343030 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.558330764204398,
-0.5286499041526711,
6.078589863298907
],
[
0.10975305718552507,
-0.09953036024587295,
2.738866662973542
],
[
0.5450300833362869,
-0.0375144995268408,
3.665401691620464
],
[
0.03337007555253093,
0.8156541910254128,
-6.533113902432755
],
[
0.7557607816394838,
-0.8741867949760096,
-4.662028131084999
],
[
-0.285174692380594,
0.2985145486789415,
-3.421021028633771
],
[
-0.258319822531805,
0.19703205519536177,
-3.9340679647990684
],
[
0.1336991973960088,
-0.226551356792765,
-5.300101044795266
],
[
-0.5905414954115934,
0.08556226217422762,
4.354874091017951
],
[
-0.05155488455276516,
-0.3956459243594662,
-5.822679251858033
],
[
-0.9162759037542169,
1.0198236560203313,
6.148773498051642
],
[
0.4488173560533735,
-0.40774831626664537,
-2.931361836654722
],
[
-0.058072865313764224,
0.19266659926343288,
-2.8651357287269135
],
[
-0.02213701108996549,
0.11005513905317647,
3.6009870227659473
],
[
-0.35634969862285776,
-0.3240226570255395,
3.8139037780933602
],
[
-0.04633596430223195,
0.17454037100770675,
5.068111804326552
]
]
| null | [
[
94.24115516093426,
-2.0878588868938706,
0.9928780820506992
],
[
-2.0878588868938706,
106.0588545563638,
0.79110079399117
],
[
0.9928780820506992,
0.79110079399117,
165.74258966949034
]
]
| true | null | null | -45.360191 | null | 4.473643 | 6.583918 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:34:15 | 11516143070925205136283718367013074351192549796089199093785736475201146386840714980751430221330516380921776475614183932847488414048778365623798401014281665 | PO_1151614307092520513628371 | null | null | null | [
"data.033_set.000_1"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9250080546223349305900582555646012681243216905236188663544127540417074576645123845209404097775695624555637040409979031367046728882870694874666012364215884 | CO_9250080546223349305900582 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.598886013031006,
0,
0
],
[
0.02819276787340641,
3.7907447814941406,
0
],
[
-0.2716619074344635,
-0.11811061948537827,
10.25124740600586
]
]
| [
[
4.0789899826049805,
1.8373500108718872,
6.625830173492432
],
[
-0.18556000292301178,
-0.07433000206947327,
7.895480155944824
],
[
1.146440029144287,
1.80253005027771,
9.18710994720459
],
[
4.098859786987305,
1.7946799993515015,
4.3684401512146
],
[
1.274359941482544,
1.8573700189590454,
4.3572001457214355
],
[
1.321329951286316,
1.8685400485992432,
1.8709299564361572
],
[
2.787569999694824,
3.7832000255584717,
0.5840299725532532
],
[
2.667419910430908,
-0.020889999344944954,
3.1050500869750977
],
[
2.6582798957824707,
-0.08635000139474869,
7.834949970245361
],
[
5.4651899337768555,
-0.006440000142902136,
3.1009600162506104
],
[
-0.03359999880194664,
3.681730031967163,
5.38608980178833
],
[
4.10407018661499,
1.9084899425506592,
1.8585599660873413
],
[
5.579380035400391,
3.7736499309539795,
0.5392299890518188
],
[
3.9501700401306152,
1.7885600328445435,
9.164939880371094
],
[
1.2986600399017334,
1.8149199485778809,
6.683189868927002
],
[
2.7184998989105225,
3.7102301120758057,
5.382629871368408
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10607801995509189107775439781564995721809320619857474859653628057605408683935528532359695668023602230358339252311250030175497172437455553787683750221343030 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.5936110019683838,
-0.5464919805526733,
6.144306182861328
],
[
0.09657800197601318,
-0.10906799882650375,
2.8472580909729004
],
[
0.5339739918708801,
-0.04599799960851669,
3.7769100666046143
],
[
0.02680099941790104,
0.8503689765930176,
-6.593409061431885
],
[
0.7609400153160095,
-0.8863530158996582,
-4.701976776123047
],
[
-0.2804740071296692,
0.3071179986000061,
-3.5452189445495605
],
[
-0.23669399321079254,
0.20323899388313293,
-4.064641952514648
],
[
0.1015240028500557,
-0.2395229935646057,
-5.358633995056152
],
[
-0.6447380185127258,
0.08512300252914429,
4.499279975891113
],
[
-0.0711740031838417,
-0.41985198855400085,
-5.891098976135254
],
[
-0.9058279991149902,
1.0501199960708618,
6.205386161804199
],
[
0.4696919918060303,
-0.4291749894618988,
-3.04771089553833
],
[
-0.03863999992609024,
0.20696300268173218,
-2.9658091068267822
],
[
-0.054882001131772995,
0.11416599899530411,
3.7094619274139404
],
[
-0.3312450051307678,
-0.3241789937019348,
3.875386953353882
],
[
-0.019446000456809998,
0.18354099988937378,
5.110509872436523
]
]
| null | [
[
110.35484313964844,
-2.1791419982910156,
0.8883249163627625
],
[
-2.1791419982910156,
124.05721282958984,
0.9483189582824707
],
[
0.8883249163627625,
0.9483189582824707,
184.17059326171875
]
]
| true | null | null | -30.962198 | null | 4.562062 | 6.648074 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:34:15 | 2813529380820273224075682788058525150466305224571293474236850325063713148440268988622709843997075023554124039790456794105514136918059356565282216641847583 | PO_2813529380820273224075682 | null | null | null | [
"data.033_set.000_1"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9250080546223349305900582555646012681243216905236188663544127540417074576645123845209404097775695624555637040409979031367046728882870694874666012364215884 | CO_9250080546223349305900582 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.8938117027282715,
0,
0
],
[
0.10192492604255676,
4.109593868255615,
0
],
[
0.016569562256336212,
-0.3253844976425171,
18.951274871826172
]
]
| [
[
1.3951300382614136,
1.9095900058746338,
0.8784899711608887
],
[
4.551770210266113,
2.172800064086914,
10.706000328063965
],
[
2.6611900329589844,
-0.02379000000655651,
9.049519538879395
],
[
3.209239959716797,
0.0772399976849556,
2.2574000358581543
],
[
1.5186100006103516,
1.8265700340270996,
4.463910102844238
],
[
4.435420036315918,
2.068279981613159,
4.155570030212402
],
[
0.08235999941825867,
-0.12020000070333481,
9.408479690551758
],
[
0.13877999782562256,
3.6022400856018066,
18.29290008544922
],
[
3.1931400299072266,
3.6301798820495605,
18.57830047607422
],
[
2.9209399223327637,
-0.04235000163316727,
6.016630172729492
],
[
0.18504999577999115,
4.01623010635376,
2.7113499641418457
],
[
4.544710159301758,
2.015850067138672,
0.7789899706840515
],
[
5.596169948577881,
0.08261000365018845,
5.54302978515625
],
[
4.4394001960754395,
1.8432300090789795,
7.843910217285156
],
[
1.7223399877548218,
1.9264999628067017,
10.980799674987793
],
[
1.4658700227737427,
1.7113900184631348,
7.740149974822998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13349177736714855037550839116929232759802136535680742885552030382991572399572377378276694652268597278699926980844758141550526908603694834531800856201197567 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.4777640104293823,
-0.019534999504685402,
0.10113299638032913
],
[
-0.26836100220680237,
-0.3065069913864136,
-0.20641900599002838
],
[
2.5425519943237305,
-2.0880041122436523,
1.5418449640274048
],
[
-0.5678369998931885,
-0.03625300154089928,
1.6421699523925781
],
[
0.41843000054359436,
0.6129050254821777,
-0.33267199993133545
],
[
-0.7166540026664734,
0.4637640118598938,
-0.5079010128974915
],
[
-1.1731539964675903,
0.003315000096336007,
0.16589100658893585
],
[
0.29360300302505493,
0.23057900369167328,
0.5317609906196594
],
[
-0.9238749742507935,
0.45485201478004456,
-1.12301504611969
],
[
-0.3665800094604492,
-0.4955520033836365,
0.10044000297784805
],
[
0.5802850127220154,
-0.09810200333595276,
-0.25227800011634827
],
[
0.2927420139312744,
-0.6054369807243347,
0.2810960114002228
],
[
0.6119530200958252,
-0.6326829791069031,
1.0013060569763184
],
[
0.2585189938545227,
0.2267719954252243,
-0.4707449972629547
],
[
-0.14303499460220337,
0.20902299880981445,
-0.7636489868164062
],
[
-1.3163529634475708,
2.080862045288086,
-1.7089630365371704
]
]
| null | [
[
-9.130699157714844,
-1.341368556022644,
0.534527063369751
],
[
-1.341368556022644,
-7.664059162139893,
-4.949317455291748
],
[
0.534527063369751,
-4.949317455291748,
-6.019826889038086
]
]
| true | null | null | -45.98555 | null | 1.199578 | 3.633403 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:45:16 | 123357687885844069820644268088363579796677390894002078488050092880011485299681706440395697922876058695498430376900474977763339051478350643508035039696131 | PO_1233576878858440698206442 | null | null | null | [
"data.035_set.000_18"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9252234752973344390084266234188670883006540236579754063411679462044114999258941206552647347319789825876133692408874363525762221380814577450086299637330743 | CO_9252234752973344390084266 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.8938117027282715,
0,
0
],
[
0.10192492604255676,
4.109593868255615,
0
],
[
0.016569562256336212,
-0.3253844976425171,
18.951274871826172
]
]
| [
[
1.3951300382614136,
1.9095900058746338,
0.8784899711608887
],
[
4.551770210266113,
2.172800064086914,
10.706000328063965
],
[
2.6611900329589844,
-0.02379000000655651,
9.049519538879395
],
[
3.209239959716797,
0.0772399976849556,
2.2574000358581543
],
[
1.5186100006103516,
1.8265700340270996,
4.463910102844238
],
[
4.435420036315918,
2.068279981613159,
4.155570030212402
],
[
0.08235999941825867,
-0.12020000070333481,
9.408479690551758
],
[
0.13877999782562256,
3.6022400856018066,
18.29290008544922
],
[
3.1931400299072266,
3.6301798820495605,
18.57830047607422
],
[
2.9209399223327637,
-0.04235000163316727,
6.016630172729492
],
[
0.18504999577999115,
4.01623010635376,
2.7113499641418457
],
[
4.544710159301758,
2.015850067138672,
0.7789899706840515
],
[
5.596169948577881,
0.08261000365018845,
5.54302978515625
],
[
4.4394001960754395,
1.8432300090789795,
7.843910217285156
],
[
1.7223399877548218,
1.9264999628067017,
10.980799674987793
],
[
1.4658700227737427,
1.7113900184631348,
7.740149974822998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13349177736714855037550839116929232759802136535680742885552030382991572399572377378276694652268597278699926980844758141550526908603694834531800856201197567 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.34558342048485147,
-0.04647246816623846,
0.20292106925645118
],
[
-0.24863215765645721,
-0.23994655486615424,
-0.2547366801420008
],
[
2.3665115424972627,
-2.0087300275185234,
1.3700022946839434
],
[
-0.46282449587789404,
-0.01720684718019232,
1.6814743909561478
],
[
0.4733089956999481,
0.5639883532806947,
-0.31873269432837753
],
[
-0.7189309763017427,
0.48979853233676207,
-0.4528719286936082
],
[
-1.1151147902292033,
0.005401230833269789,
0.012331557290994277
],
[
0.2684641771033348,
0.20227035077780192,
0.5414352084697066
],
[
-0.8603085004856882,
0.43401715635988986,
-1.0085237040030826
],
[
-0.3292933645545484,
-0.4463466612320027,
0.026802572404854327
],
[
0.589987804808231,
-0.11206847795897154,
-0.12142502175356001
],
[
0.3017722473788824,
-0.5759407302536046,
0.29266430361166884
],
[
0.48901784856823993,
-0.6223133068612103,
0.9668346432813388
],
[
0.29870090611891936,
0.1840123432339613,
-0.4946118130031905
],
[
-0.053961799580724876,
0.18300467229533346,
-0.7088202621088283
],
[
-1.34428175204308,
2.0065314591259527,
-1.734744040230582
]
]
| null | [
[
-14.802185714145391,
-1.1777727805024174,
0.7016008551490982
],
[
-1.1777727805024174,
-14.833359059397797,
-4.42218382640745
],
[
0.7016008551490982,
-4.42218382640745,
-9.803818450800037
]
]
| true | null | null | -53.995814 | null | 1.14655 | 3.392975 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:45:16 | 11895526807897660083217654189805919038556506216807526931075709339599175905004535211771789972241701532022727367541929719053019193808425125759324597612432208 | PO_1189552680789766008321765 | null | null | null | [
"data.035_set.000_18"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9252234752973344390084266234188670883006540236579754063411679462044114999258941206552647347319789825876133692408874363525762221380814577450086299637330743 | CO_9252234752973344390084266 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.9564239978790283,
0,
0
],
[
1.5465245246887207,
2.585444450378418,
0
],
[
-0.04401036351919174,
0.016103580594062805,
13.297560691833496
]
]
| [
[
3.296689987182617,
0.8914600014686584,
11.88379955291748
],
[
1.9009000062942505,
1.4339200258255005,
0.5517200231552124
],
[
2.519010066986084,
2.3371500968933105,
2.7316699028015137
],
[
2.958440065383911,
0.7501500248908997,
7.240389823913574
],
[
1.4755799770355225,
0.5998499989509583,
9.507109642028809
],
[
1.2340699434280396,
1.7721799612045288,
5.010570049285889
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4757733949357556203756931397473307691130003092939662969638169527831432999324698283799134513030518040659448404735594468572288579398508855880079568884800670 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.15449300408363342,
-0.5626559853553772,
-3.2887520790100098
],
[
-1.1526379585266113,
-0.43119099736213684,
0.873993992805481
],
[
1.1214629411697388,
1.359874963760376,
2.2751948833465576
],
[
-0.15963399410247803,
0.23460499942302704,
-0.15103599429130554
],
[
0.46587300300598145,
-0.2020609974861145,
0.3538160026073456
],
[
-0.12057100236415863,
-0.39857199788093567,
-0.06321699917316437
]
]
| null | [
[
8.946619033813477,
1.0350263118743896,
-0.6812319755554199
],
[
1.0350263118743896,
4.831651210784912,
3.5965001583099365
],
[
-0.6812319755554199,
3.5965001583099365,
22.061744689941406
]
]
| true | null | null | -17.743301 | null | 1.514864 | 3.340111 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:02:27 | 11334512396324560369331597213997018550353225926852961115978852872337781058020692911748791177230989184037198715450692198013184697518288948207690243641023432 | PO_1133451239632456036933159 | null | null | null | [
"data.039_set.000_24"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9258316105628690111649937380648269551871731286331286701073614313267105748528283519925886271868183307271992901651645717770360186179492537186009945583178198 | CO_9258316105628690111649937 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.9564239978790283,
0,
0
],
[
1.5465245246887207,
2.585444450378418,
0
],
[
-0.04401036351919174,
0.016103580594062805,
13.297560691833496
]
]
| [
[
3.296689987182617,
0.8914600014686584,
11.88379955291748
],
[
1.9009000062942505,
1.4339200258255005,
0.5517200231552124
],
[
2.519010066986084,
2.3371500968933105,
2.7316699028015137
],
[
2.958440065383911,
0.7501500248908997,
7.240389823913574
],
[
1.4755799770355225,
0.5998499989509583,
9.507109642028809
],
[
1.2340699434280396,
1.7721799612045288,
5.010570049285889
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4757733949357556203756931397473307691130003092939662969638169527831432999324698283799134513030518040659448404735594468572288579398508855880079568884800670 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.10425755648744903,
-0.6107480405964999,
-3.165779810797975
],
[
-1.1072204332090385,
-0.3646215287561864,
0.7716954683965594
],
[
1.0457127381597298,
1.258644849831144,
2.286240841398949
],
[
-0.1408548194777916,
0.20391075409031967,
-0.20822634915796764
],
[
0.4133527996556842,
-0.13710147882332596,
0.3880852749787199
],
[
-0.10673274354229452,
-0.350084570646612,
-0.07201561853338294
]
]
| null | [
[
5.165997390551345,
1.0105356982324136,
-0.5162783588058065
],
[
1.0105356982324136,
1.5161278337881914,
3.4469086261705257
],
[
-0.5162783588058065,
3.4469086261705257,
17.55154410563025
]
]
| true | null | null | -21.969556 | null | 1.452563 | 3.22584 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:02:27 | 8218087859263448243082600714937927085425465105313094560294915310933683991202576186871415965181068748467583318738106651056392265184302028000038078440282955 | PO_8218087859263448243082600 | null | null | null | [
"data.039_set.000_24"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9258316105628690111649937380648269551871731286331286701073614313267105748528283519925886271868183307271992901651645717770360186179492537186009945583178198 | CO_9258316105628690111649937 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.935603618621826,
0,
0
],
[
3.098875045776367,
5.318299293518066,
0
],
[
-0.10122159123420715,
-0.1958831250667572,
9.510297775268555
]
]
| [
[
5.942009925842285,
3.478209972381592,
2.527329921722412
],
[
4.587279796600342,
0.6952499747276306,
7.185540199279785
],
[
6.2473602294921875,
5.026080131530762,
9.316740036010742
],
[
1.4639999866485596,
2.497260093688965,
4.770390033721924
],
[
1.008579969406128,
0.7184699773788452,
2.3379600048065186
],
[
0.11000999808311462,
-0.0515500009059906,
4.867070198059082
],
[
3.3560400009155273,
5.0447001457214355,
9.266260147094727
],
[
4.5548601150512695,
2.5989599227905273,
4.718979835510254
],
[
2.7037999629974365,
3.7127199172973633,
2.5533499717712402
],
[
1.9816800355911255,
2.6031100749969482,
0.1260800063610077
],
[
1.414620041847229,
0.8451799750328064,
7.06033992767334
],
[
5.6372199058532715,
3.6103599071502686,
7.015729904174805
],
[
4.868989944458008,
2.4182798862457275,
0.03606000170111656
],
[
3.78695011138916,
1.1565799713134766,
2.335020065307617
],
[
3.0674800872802734,
-0.04602999985218048,
4.816840171813965
],
[
2.8504600524902344,
3.1314399242401123,
7.177700042724609
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12088129421853164530353775201943316282830377000852939369299154659952286372611287069487999633285822218642984134165709327312454424624527388432074867719502403 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.5542809275216473,
0.3074118478441758,
-0.7709830946555629
],
[
-0.4605738819704991,
0.13897611055577222,
-0.5799213016742529
],
[
-0.07017602624347297,
-0.3726950241851411,
0.6866218753888516
],
[
0.3220804601126972,
0.08769876388443634,
0.09595680212491103
],
[
0.09200913365227688,
0.38930221134180054,
-0.19005353040144907
],
[
-0.44705656421524237,
-0.45764268503971167,
-0.38761094315095806
],
[
-0.042354505783798534,
-0.4993020312213475,
0.725460968321397
],
[
-0.6543609241359243,
-0.35405740371101724,
0.055042706050772834
],
[
0.3299098481476093,
0.26933346640691647,
-0.07919386306789114
],
[
-0.47054629023331584,
-0.10961132629505405,
0.13876644710081118
],
[
0.29782359128049046,
0.29075125304658134,
0.33824310723670936
],
[
0.4728003340939447,
-0.483452708534089,
0.4383737344512322
],
[
0.32071591908366476,
0.4990019688199552,
0.168879624882034
],
[
0.42693631768907553,
-0.431082484791729,
-0.034986949667838156
],
[
0.2941253680885165,
0.13136677616054798,
-0.2689482882967786
],
[
0.14294820010968085,
0.5940002524389377,
-0.33564725366379056
]
]
| null | [
[
-9.960475659130783,
2.7865338301419844,
-0.1758762539310829
],
[
2.7865338301419844,
-11.924198806662528,
0.05814597287948037
],
[
-0.1758762539310829,
0.05814597287948037,
-4.342433705387695
]
]
| true | null | null | -60.224558 | null | 0.645075 | 0.99807 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:14:04 | 8877817522281913893682749682830051899784734014944411745015107435142868257323020059156536382793778990548332068259718498072070649796320964483867898464959739 | PO_8877817522281913893682749 | null | null | null | [
"data.008_set.000_87"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9282781521758810376158768051622429570597972230313091129593106643204077501263674821139035134683681644490350145701038977311233548169752656237319604731646732 | CO_9282781521758810376158768 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.935603618621826,
0,
0
],
[
3.098875045776367,
5.318299293518066,
0
],
[
-0.10122159123420715,
-0.1958831250667572,
9.510297775268555
]
]
| [
[
5.942009925842285,
3.478209972381592,
2.527329921722412
],
[
4.587279796600342,
0.6952499747276306,
7.185540199279785
],
[
6.2473602294921875,
5.026080131530762,
9.316740036010742
],
[
1.4639999866485596,
2.497260093688965,
4.770390033721924
],
[
1.008579969406128,
0.7184699773788452,
2.3379600048065186
],
[
0.11000999808311462,
-0.0515500009059906,
4.867070198059082
],
[
3.3560400009155273,
5.0447001457214355,
9.266260147094727
],
[
4.5548601150512695,
2.5989599227905273,
4.718979835510254
],
[
2.7037999629974365,
3.7127199172973633,
2.5533499717712402
],
[
1.9816800355911255,
2.6031100749969482,
0.1260800063610077
],
[
1.414620041847229,
0.8451799750328064,
7.06033992767334
],
[
5.6372199058532715,
3.6103599071502686,
7.015729904174805
],
[
4.868989944458008,
2.4182798862457275,
0.03606000170111656
],
[
3.78695011138916,
1.1565799713134766,
2.335020065307617
],
[
3.0674800872802734,
-0.04602999985218048,
4.816840171813965
],
[
2.8504600524902344,
3.1314399242401123,
7.177700042724609
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12088129421853164530353775201943316282830377000852939369299154659952286372611287069487999633285822218642984134165709327312454424624527388432074867719502403 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.6079319715499878,
0.3521380126476288,
-0.8830649852752686
],
[
-0.5564669966697693,
0.15580900013446808,
-0.6305099725723267
],
[
-0.13033199310302734,
-0.3735710084438324,
0.7841690182685852
],
[
0.3722909986972809,
0.12029799818992615,
0.03738899901509285
],
[
0.2013940066099167,
0.5354880094528198,
-0.20287300646305084
],
[
-0.4946950078010559,
-0.5421940088272095,
-0.3600830137729645
],
[
-0.04414299875497818,
-0.5878750085830688,
0.7267869710922241
],
[
-0.7457820177078247,
-0.36867600679397583,
0.07957199960947037
],
[
0.4031589925289154,
0.23751699924468994,
-0.11314400285482407
],
[
-0.5596969723701477,
-0.2050440013408661,
0.22913500666618347
],
[
0.3629229962825775,
0.2583009898662567,
0.4090000092983246
],
[
0.5550659894943237,
-0.5440919995307922,
0.4943310022354126
],
[
0.2895269989967346,
0.5709390044212341,
0.1549070030450821
],
[
0.5079560279846191,
-0.45250600576400757,
-0.02532999962568283
],
[
0.21330200135707855,
0.10259599983692169,
-0.3479659855365753
],
[
0.23342999815940857,
0.740871012210846,
-0.35231900215148926
]
]
| null | [
[
-2.5463521480560303,
3.031583786010742,
-0.2312484234571457
],
[
3.031583786010742,
-4.66646146774292,
0.46856606006622314
],
[
-0.2312484234571457,
0.46856606006622314,
4.530010223388672
]
]
| true | null | null | -49.924274 | null | 0.731888 | 1.128444 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:14:04 | 4211539166369319897875783691300289267311690637652753220697441445743468503234287688404420513086803667019883093855033723854822349799688438914300406657567036 | PO_4211539166369319897875783 | null | null | null | [
"data.008_set.000_87"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9282781521758810376158768051622429570597972230313091129593106643204077501263674821139035134683681644490350145701038977311233548169752656237319604731646732 | CO_9282781521758810376158768 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.467065334320068,
0,
0
],
[
3.0780351161956787,
5.508918285369873,
0
],
[
-0.3069257140159607,
-0.015823718160390854,
10.401673316955566
]
]
| [
[
2.2728800773620605,
3.4890100955963135,
5.21481990814209
],
[
5.042419910430908,
1.911329984664917,
9.102370262145996
],
[
3.1266000270843506,
0.3833500146865845,
9.659720420837402
],
[
3.852030038833618,
1.930050015449524,
0.7361800074577332
],
[
6.671860218048096,
1.0114400386810303,
7.082970142364502
],
[
6.963600158691406,
1.2023899555206299,
4.64031982421875
],
[
3.272559881210327,
1.010640025138855,
6.056079864501953
],
[
3.699280023574829,
3.7223899364471436,
7.866390228271484
],
[
6.63716983795166,
4.8501200675964355,
3.6565101146698
],
[
6.571990013122559,
4.249279975891113,
7.208539962768555
],
[
0.7708699703216553,
0.07661999762058258,
0.42166000604629517
],
[
6.201310157775879,
3.9283599853515625,
1.128119945526123
],
[
2.206199884414673,
1.9237099885940552,
2.952899932861328
],
[
5.177159786224365,
3.1308200359344482,
5.296529769897461
],
[
3.763079881668091,
4.540949821472168,
3.000809907913208
],
[
7.7923197746276855,
2.8994100093841553,
9.184829711914062
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10690293577794566291552502189777015788794685471119894349530529595862629340179388973182940805817525843171337380807985155616517244494105278416578093838209666 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.008219391138758969,
0.6625785716133741,
0.33290086498921256
],
[
3.4885547557637113,
0.17184599609790527,
-0.9334423786092234
],
[
-3.479356018072445,
-8.81006726927066,
-7.4271964461030295
],
[
1.0004039512367655,
8.122123179807579,
9.013167094463999
],
[
-0.08596082455172817,
-0.4876752250606149,
2.3773525850360033
],
[
-0.9345357515068912,
-0.5971224866750555,
-0.952430779902097
],
[
0.13559080744523094,
0.9128112063832272,
-0.5294394772139763
],
[
-0.7988937977003708,
1.1585978217711008,
-0.7332291054248253
],
[
0.16432752774413945,
0.2391008246826047,
0.2380008562634636
],
[
0.4762734745108031,
-0.32747166681404666,
1.104407866048972
],
[
-0.08756322613190187,
0.10487950212430928,
-0.28810772595218015
],
[
-0.21403703237184576,
-0.4885966827687528,
-0.013013204204654572
],
[
1.35429391590644,
0.4237809450943732,
-1.7276564818567972
],
[
-1.1220034284502352,
-0.2655162662922653,
-0.5119020510339013
],
[
0.05414993940566418,
-0.5598626470729265,
-0.30045155563688164
],
[
0.056974378930395336,
-0.2594068467014426,
0.35104141435088093
]
]
| null | [
[
-15.391135281169493,
5.608115318416416,
-1.7533808384940222
],
[
5.608115318416416,
-5.038803843020441,
7.167306993449788
],
[
-1.7533808384940222,
7.167306993449788,
2.1811683199357415
]
]
| true | null | null | -51.632355 | null | 2.634888 | 12.174025 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:18:29 | 12299591420911419136491244734398950949772459883045457046637920355797386458517714211533615978897878941061737089349141397182829802548201033282268975156224807 | PO_1229959142091141913649124 | null | null | null | [
"data.009_set.000_2"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 928681173545350124168257176513862698530894022716323359561156544894288199347771370381887275628080603696867580201249017018040951095413753484642202367169586 | CO_9286811735453501241682571 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.467065334320068,
0,
0
],
[
3.0780351161956787,
5.508918285369873,
0
],
[
-0.3069257140159607,
-0.015823718160390854,
10.401673316955566
]
]
| [
[
2.2728800773620605,
3.4890100955963135,
5.21481990814209
],
[
5.042419910430908,
1.911329984664917,
9.102370262145996
],
[
3.1266000270843506,
0.3833500146865845,
9.659720420837402
],
[
3.852030038833618,
1.930050015449524,
0.7361800074577332
],
[
6.671860218048096,
1.0114400386810303,
7.082970142364502
],
[
6.963600158691406,
1.2023899555206299,
4.64031982421875
],
[
3.272559881210327,
1.010640025138855,
6.056079864501953
],
[
3.699280023574829,
3.7223899364471436,
7.866390228271484
],
[
6.63716983795166,
4.8501200675964355,
3.6565101146698
],
[
6.571990013122559,
4.249279975891113,
7.208539962768555
],
[
0.7708699703216553,
0.07661999762058258,
0.42166000604629517
],
[
6.201310157775879,
3.9283599853515625,
1.128119945526123
],
[
2.206199884414673,
1.9237099885940552,
2.952899932861328
],
[
5.177159786224365,
3.1308200359344482,
5.296529769897461
],
[
3.763079881668091,
4.540949821472168,
3.000809907913208
],
[
7.7923197746276855,
2.8994100093841553,
9.184829711914062
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10690293577794566291552502189777015788794685471119894349530529595862629340179388973182940805817525843171337380807985155616517244494105278416578093838209666 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.036952000111341476,
0.6490579843521118,
0.2827579975128174
],
[
3.6446781158447266,
0.24796000123023987,
-0.8425779938697815
],
[
-3.525214910507202,
-8.854126930236816,
-7.444713115692139
],
[
0.9245880246162415,
8.241705894470215,
8.99165153503418
],
[
-0.098642997443676,
-0.2831290066242218,
2.3323380947113037
],
[
-0.7798380255699158,
-0.594103991985321,
-0.9426199793815613
],
[
0.03939399868249893,
1.0532950162887573,
-0.6084510087966919
],
[
-0.8206629753112793,
1.1199829578399658,
-0.8349969983100891
],
[
0.07701800018548965,
0.17774899303913116,
0.31338098645210266
],
[
0.43055200576782227,
-0.5379649996757507,
1.1348140239715576
],
[
0.13443399965763092,
0.18647299706935883,
-0.3141230046749115
],
[
-0.3758690059185028,
-0.4704279899597168,
-0.11224199831485748
],
[
1.3305799961090088,
0.34111401438713074,
-1.6621290445327759
],
[
-1.106874942779541,
-0.2710169851779938,
-0.44732600450515747
],
[
0.19654999673366547,
-0.619953989982605,
-0.33442801237106323
],
[
-0.03373999893665314,
-0.38661500811576843,
0.48866599798202515
]
]
| null | [
[
-7.534719467163086,
5.398385524749756,
-1.844703197479248
],
[
5.398385524749756,
2.419970989227295,
7.178256988525391
],
[
-1.844703197479248,
7.178256988525391,
10.309064865112305
]
]
| true | null | null | -42.452778 | null | 2.672873 | 12.23235 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:18:29 | 3233683198668441198979274351738777870524857951939472636548535104353565284182750998366936054737933781083664900257172140588449004627093163849839382846746742 | PO_3233683198668441198979274 | null | null | null | [
"data.009_set.000_2"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 928681173545350124168257176513862698530894022716323359561156544894288199347771370381887275628080603696867580201249017018040951095413753484642202367169586 | CO_9286811735453501241682571 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.518826961517334,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
10.159867286682129
]
]
| [
[
2.7832999229431152,
3.862339973449707,
5.451869964599609
],
[
5.493929862976074,
0.021849999204277992,
0.27066999673843384
],
[
3.980530023574829,
1.9501099586486816,
9.349559783935547
],
[
0.06521999835968018,
0.043960001319646835,
5.41894006729126
],
[
5.499239921569824,
0.04464000090956688,
3.0690500736236572
],
[
2.741650104522705,
0.031380001455545425,
0.36243999004364014
],
[
4.231490135192871,
1.9610999822616577,
4.320409774780273
],
[
1.4386600255966187,
1.9263499975204468,
1.8305100202560425
],
[
4.259190082550049,
1.9980599880218506,
1.836859941482544
],
[
1.332990050315857,
1.926859974861145,
9.19456958770752
],
[
4.116849899291992,
1.9447300434112549,
6.634659767150879
],
[
2.7266499996185303,
0.05370999872684479,
7.826700210571289
],
[
1.2952799797058105,
1.9417799711227417,
6.604770183563232
],
[
0.015990000218153,
3.7694599628448486,
7.816450119018555
],
[
2.749039888381958,
3.862109899520874,
3.0846099853515625
],
[
1.4206000566482544,
1.9783600568771362,
4.206860065460205
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3261349138740942794590025953520420195710692048178385663252994168325588441768852019561840559478172345944153990195886071538712400920419547444412718945419449 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.12953700125217438,
0.884257972240448,
0.26116499304771423
],
[
0.33957698941230774,
-0.340036004781723,
1.5787689685821533
],
[
1.6144219636917114,
0.4403569996356964,
-1.4120500087738037
],
[
-0.461775004863739,
-0.7434269785881042,
1.2213170528411865
],
[
0.44865700602531433,
-0.5273939967155457,
-5.532530784606934
],
[
-0.764024019241333,
-0.6850050091743469,
1.5200090408325195
],
[
-1.174646019935608,
0.0165570005774498,
-3.7222750186920166
],
[
0.03578000143170357,
0.33750900626182556,
-5.5381669998168945
],
[
-1.127884030342102,
-0.30110400915145874,
-3.042746067047119
],
[
-0.566959023475647,
0.2622910141944885,
1.254652976989746
],
[
-0.522059977054596,
-0.48429301381111145,
5.910671234130859
],
[
0.4100619852542877,
-0.8218939900398254,
4.526434898376465
],
[
1.6184710264205933,
-0.4081510007381439,
2.984450101852417
],
[
-1.521577000617981,
1.8394800424575806,
4.4820170402526855
],
[
1.1351360082626343,
1.1212879419326782,
-5.002387046813965
],
[
0.4072830080986023,
-0.5904359817504883,
0.510670006275177
]
]
| null | [
[
104.11389923095703,
-0.08155021071434021,
-0.9254944324493408
],
[
-0.08155021071434021,
116.75741577148438,
0.3450489044189453
],
[
-0.9254944324493408,
0.3450489044189453,
169.40794372558594
]
]
| true | null | null | -33.457325 | null | 3.312273 | 5.953413 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:32 | 6756005483747501007726570856941592933219312595202268636128545199073931224713408471035598560588252778902624002111393532212675730222759154433923889952952300 | PO_6756005483747501007726570 | null | null | null | [
"data.032_set.000_34"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9295741717119156912706548889071211698619117384159294736063215420403038688559709213876007306483640065152656078485272420172892021463566658371891119516672934 | CO_9295741717119156912706548 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.518826961517334,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
10.159867286682129
]
]
| [
[
2.7832999229431152,
3.862339973449707,
5.451869964599609
],
[
5.493929862976074,
0.021849999204277992,
0.27066999673843384
],
[
3.980530023574829,
1.9501099586486816,
9.349559783935547
],
[
0.06521999835968018,
0.043960001319646835,
5.41894006729126
],
[
5.499239921569824,
0.04464000090956688,
3.0690500736236572
],
[
2.741650104522705,
0.031380001455545425,
0.36243999004364014
],
[
4.231490135192871,
1.9610999822616577,
4.320409774780273
],
[
1.4386600255966187,
1.9263499975204468,
1.8305100202560425
],
[
4.259190082550049,
1.9980599880218506,
1.836859941482544
],
[
1.332990050315857,
1.926859974861145,
9.19456958770752
],
[
4.116849899291992,
1.9447300434112549,
6.634659767150879
],
[
2.7266499996185303,
0.05370999872684479,
7.826700210571289
],
[
1.2952799797058105,
1.9417799711227417,
6.604770183563232
],
[
0.015990000218153,
3.7694599628448486,
7.816450119018555
],
[
2.749039888381958,
3.862109899520874,
3.0846099853515625
],
[
1.4206000566482544,
1.9783600568771362,
4.206860065460205
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3261349138740942794590025953520420195710692048178385663252994168325588441768852019561840559478172345944153990195886071538712400920419547444412718945419449 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.11298177370176794,
0.8541630100959923,
0.24135913881620258
],
[
0.32737982771145796,
-0.32559531976909073,
1.5177162461493383
],
[
1.5740148511642267,
0.4453434767742322,
-1.3848026869727892
],
[
-0.4833867640617127,
-0.7092959650893029,
1.2003607681530153
],
[
0.426265145803032,
-0.5030146276433612,
-5.477253870987269
],
[
-0.7640072825987556,
-0.6672141807797328,
1.4909259529092131
],
[
-1.1960731309814592,
0.020709150147714486,
-3.6808012571781514
],
[
0.031555859093779934,
0.309572173279801,
-5.401264437239736
],
[
-1.0943564782684478,
-0.27542536896467956,
-2.9763263443515875
],
[
-0.5436904011600848,
0.25100397665368723,
1.2255118096789215
],
[
-0.511206381270679,
-0.4809628380941256,
5.852472814269057
],
[
0.4452435232198761,
-0.772238089573077,
4.430142606755959
],
[
1.6113659350090144,
-0.4067735291409923,
2.983051815488079
],
[
-1.4745675448505409,
1.7503293005486629,
4.40123366325447
],
[
1.1236541572571164,
1.0834794756314463,
-4.973213544138488
],
[
0.41482682454973285,
-0.5740806515277542,
0.5508877128239497
]
]
| null | [
[
88.19837984517432,
-0.08555549867768428,
-0.8268434576663606
],
[
-0.08555549867768428,
98.53191778597831,
0.3326683207766644
],
[
-0.8268434576663606,
0.3326683207766644,
151.26507626193361
]
]
| true | null | null | -47.685967 | null | 3.259144 | 5.894412 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:32 | 3313700922319698488638040070357818934710723268216673652192202465187535924864162679881573336482285623488267113853275826978367078838966205433528088443651235 | PO_3313700922319698488638040 | null | null | null | [
"data.032_set.000_34"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9295741717119156912706548889071211698619117384159294736063215420403038688559709213876007306483640065152656078485272420172892021463566658371891119516672934 | CO_9295741717119156912706548 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
7.365800380706787,
0,
0
],
[
-0.00036839599488303065,
7.696712493896484,
0
],
[
0.21474285423755646,
-0.12870152294635773,
7.530081272125244
]
]
| [
[
3.6695499420166016,
3.8697900772094727,
0.0010000000474974513
],
[
5.694580078125,
5.663189888000488,
5.6442999839782715
],
[
1.891800045967102,
1.9092299938201904,
1.904829978942871
],
[
5.598289966583252,
5.7378997802734375,
1.8737900257110596
],
[
0.11254999786615372,
3.7741799354553223,
3.770319938659668
],
[
1.99767005443573,
5.681049823760986,
5.6427001953125
],
[
5.698880195617676,
1.855430006980896,
5.648230075836182
],
[
2.0019099712371826,
1.8570799827575684,
5.632199764251709
],
[
1.8787699937820435,
5.733550071716309,
1.8769700527191162
],
[
3.776099920272827,
3.796449899673462,
3.765320062637329
],
[
7.365449905395508,
3.825890064239502,
0.022379999980330467
],
[
3.909290075302124,
7.535769939422607,
7.527939796447754
],
[
0.11181999742984772,
7.611219882965088,
3.7626800537109375
],
[
3.7884700298309326,
7.632150173187256,
3.765820026397705
],
[
5.577660083770752,
1.878909945487976,
1.871709942817688
],
[
7.571509838104248,
7.558720111846924,
7.52947998046875
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4951875186839258580683447345367360164565132279311693091024581818537178641350631441233731210155972957729099304643337676676178929106516934898885138839047537 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.01640399917960167,
0.029993999749422073,
-0.005700999870896339
],
[
0.00020300000323913991,
-0.005024999845772982,
-0.004896999802440405
],
[
-0.008310999721288681,
0.039030998945236206,
0.03700999915599823
],
[
0.02414100058376789,
0.0109479995444417,
-0.013434999622404575
],
[
0.012237000279128551,
-0.008480999618768692,
0.013763999566435814
],
[
0.009561000391840935,
0.0194070003926754,
-0.00533499987795949
],
[
0.028676999732851982,
0.036687999963760376,
0.006302000023424625
],
[
-0.01246699970215559,
0.04314099997282028,
-0.03461899980902672
],
[
-0.01935799978673458,
-0.015791000798344612,
-0.011417999863624573
],
[
-0.027365000918507576,
-0.00419300002977252,
0.012578999623656273
],
[
-0.0018840000266209245,
-0.03239399939775467,
0.024468999356031418
],
[
0.02693299949169159,
-0.04941200092434883,
0.006603000219911337
],
[
0.0114120002835989,
-0.035420000553131104,
-0.006401000078767538
],
[
-0.009940000250935555,
0.013731000013649464,
-0.0062350002117455006
],
[
0.008457000367343426,
-0.02124899998307228,
-0.02161799930036068
],
[
-0.025846999138593674,
-0.020791999995708466,
0.00894199963659048
]
]
| null | [
[
-43.44743347167969,
-0.05871209129691124,
0.8056572675704956
],
[
-0.05871209129691124,
-42.97359085083008,
-0.603739321231842
],
[
0.8056572675704956,
-0.603739321231842,
-43.00394821166992
]
]
| true | null | null | -39.898312 | null | 0.034306 | 0.056701 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:18:58 | 13047364223319697749573044288999932850574181205564688424910339259859228711451584801832971227235407857095688232512225198142942513668854575602645774371243440 | PO_1304736422331969774957304 | null | null | null | [
"deepmd_set.000_490"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9300997735906077911779066333541250959172083457811092073105074310983620482364364374264321438830900192220526460423052377726406574902683390317824483450000110 | CO_9300997735906077911779066 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
7.365800380706787,
0,
0
],
[
-0.00036839599488303065,
7.696712493896484,
0
],
[
0.21474285423755646,
-0.12870152294635773,
7.530081272125244
]
]
| [
[
3.6695499420166016,
3.8697900772094727,
0.0010000000474974513
],
[
5.694580078125,
5.663189888000488,
5.6442999839782715
],
[
1.891800045967102,
1.9092299938201904,
1.904829978942871
],
[
5.598289966583252,
5.7378997802734375,
1.8737900257110596
],
[
0.11254999786615372,
3.7741799354553223,
3.770319938659668
],
[
1.99767005443573,
5.681049823760986,
5.6427001953125
],
[
5.698880195617676,
1.855430006980896,
5.648230075836182
],
[
2.0019099712371826,
1.8570799827575684,
5.632199764251709
],
[
1.8787699937820435,
5.733550071716309,
1.8769700527191162
],
[
3.776099920272827,
3.796449899673462,
3.765320062637329
],
[
7.365449905395508,
3.825890064239502,
0.022379999980330467
],
[
3.909290075302124,
7.535769939422607,
7.527939796447754
],
[
0.11181999742984772,
7.611219882965088,
3.7626800537109375
],
[
3.7884700298309326,
7.632150173187256,
3.765820026397705
],
[
5.577660083770752,
1.878909945487976,
1.871709942817688
],
[
7.571509838104248,
7.558720111846924,
7.52947998046875
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4951875186839258580683447345367360164565132279311693091024581818537178641350631441233731210155972957729099304643337676676178929106516934898885138839047537 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.012173466265205015,
0.018638401150240166,
-0.0028402611967655177
],
[
-0.003035671233573527,
0.002995798680407785,
-0.008667960792590098
],
[
-0.00894317667466752,
0.03683558204632922,
0.02544606433794567
],
[
0.011268727531724846,
0.005351876554544604,
-0.012922851410535714
],
[
0.0013656812176109888,
-0.013881913717708819,
0.020398135890426296
],
[
0.014250450381235801,
0.02637927553431888,
-0.007094353086837127
],
[
0.023398440060959855,
0.03249977019489653,
0.00031871811837949973
],
[
-0.0019876743623215877,
0.03981468509068027,
-0.018016508008904364
],
[
-0.0033925108133929203,
-0.009106398225868822,
-0.011633916519367335
],
[
-0.019420385329425083,
-0.0034130776115645816,
0.01324442462852102
],
[
-0.010246812582443358,
-0.03148702568255341,
0.021642868721461397
],
[
0.01453114595897002,
-0.03887108849449286,
0.0036514906946448
],
[
0.008397936773532946,
-0.03696446649686086,
-0.006823287361318322
],
[
-0.006503241736756475,
0.014788348552265851,
-0.005367643575910151
],
[
0.007816012511067142,
-0.01812552620001536,
-0.01975003286889124
],
[
-0.01528045302829112,
-0.025271243939286106,
0.008425111574562374
]
]
| null | [
[
-45.32321966886176,
-0.021258714782840867,
0.9752935292075016
],
[
-0.021258714782840867,
-46.20643480572854,
-0.6922090528129851
],
[
0.9752935292075016,
-0.6922090528129851,
-45.732100885826064
]
]
| true | null | null | -48.925276 | null | 0.029333 | 0.045655 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:18:58 | 8444431494583490344443119220623931496190811809646201176318874274538778723578385235538011995803894767428786180780777657559418708919727603450941617866342475 | PO_8444431494583490344443119 | null | null | null | [
"deepmd_set.000_490"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9300997735906077911779066333541250959172083457811092073105074310983620482364364374264321438830900192220526460423052377726406574902683390317824483450000110 | CO_9300997735906077911779066 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.817514419555664,
0,
0
],
[
0.09208637475967407,
8.539788246154785,
0
],
[
-0.17971228063106537,
0.18553392589092255,
8.826986312866211
]
]
| [
[
2.4286201000213623,
6.314949989318848,
0.01981000043451786
],
[
2.224169969558716,
2.0932199954986572,
0.14826999604701996
],
[
4.566199779510498,
6.568530082702637,
2.0117199420928955
],
[
4.008900165557861,
8.133119583129883,
4.326409816741943
],
[
2.447499990463257,
1.9596600532531738,
4.391160011291504
],
[
6.500529766082764,
4.536280155181885,
1.866379976272583
],
[
6.625919818878174,
4.173270225524902,
6.553540229797363
],
[
4.011970043182373,
1.6709100008010864,
2.451390027999878
],
[
4.356719970703125,
4.237969875335693,
8.807220458984375
],
[
8.630399703979492,
4.910160064697266,
8.762619972229004
],
[
4.3904500007629395,
4.336259841918945,
4.204599857330322
],
[
8.518989562988281,
6.935269832611084,
6.34906005859375
],
[
6.486460208892822,
6.26416015625,
4.36683988571167
],
[
6.676370143890381,
8.678839683532715,
7.173120021820068
],
[
0.05262000113725662,
6.4303297996521,
2.202440023422241
],
[
4.481810092926025,
2.3622798919677734,
6.220330238342285
],
[
1.9641300439834595,
8.567930221557617,
6.18287992477417
],
[
0.1836400032043457,
0.09811999648809433,
0.28992000222206116
],
[
0.1770700067281723,
2.5645499229431152,
7.108369827270508
],
[
6.452760219573975,
2.3828299045562744,
4.185830116271973
],
[
6.729640007019043,
6.76032018661499,
0.2608200013637543
],
[
1.743530035018921,
6.45359992980957,
4.341949939727783
],
[
2.2936201095581055,
3.892669916152954,
2.0698299407958984
],
[
8.40176010131836,
0.359389990568161,
4.199570178985596
],
[
6.87322998046875,
2.270709991455078,
0.01597999967634678
],
[
6.407149791717529,
0.5778800249099731,
2.0072500705718994
],
[
8.594470024108887,
2.35509991645813,
2.465329885482788
],
[
0.27803000807762146,
3.9271700382232666,
4.878230094909668
],
[
2.0481600761413574,
8.287520408630371,
2.219219923019409
],
[
4.076670169830322,
0.30614998936653137,
8.81980037689209
],
[
2.3577399253845215,
4.652910232543945,
6.6244797706604
],
[
4.917960166931152,
6.338600158691406,
6.902520179748535
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4269724635410030399360125993783681949381529141440293144395556663252709666012439550636001366170862187150535335867085254734525873275096289200244053212262002 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.01770490147850199,
-0.04374934550563066,
-0.09908453789285435
],
[
0.5431717998142787,
-0.6085369852907214,
-0.3024045305347976
],
[
-0.27992820904571675,
-0.11630727138414593,
0.42223786762050736
],
[
0.8303077312626016,
-0.6741251816197213,
0.3863786112049398
],
[
-1.7515533655042725,
1.132592545292277,
1.2573225614463313
],
[
0.41251390336701,
-0.3742004764767851,
0.5717385096771312
],
[
0.3451176811836852,
0.009795166246730942,
-0.059062240887754955
],
[
1.104666823513675,
0.4092998072290651,
-1.6813156216507323
],
[
-0.5000026975619302,
-0.15339496323274965,
-0.30164730453804134
],
[
0.06570064396635378,
0.0027531777915482114,
-0.12133335463297742
],
[
-0.24114571980508917,
0.38581802948693217,
-0.304913280565003
],
[
0.18355772020551384,
-0.538344170603769,
-0.2797212278123312
],
[
-0.02542850613226294,
0.08724217073977784,
-0.010040406278057284
],
[
-0.5132272152009044,
1.2931949175391935,
-0.9240201318353839
],
[
-0.6836911449528774,
-0.45836658868026475,
-0.05207401664635516
],
[
0.06686844494769548,
-0.27832498717103477,
0.5913696774798041
],
[
-0.12385202824984083,
0.09158703980622901,
0.9332792526840838
],
[
-0.42558561622296087,
0.14309847738545725,
-0.7531938861015164
],
[
-0.29958835512847465,
-0.6242930262830865,
0.2648728203131526
],
[
-0.2060036895655832,
0.17886625430232705,
0.36338647634223237
],
[
0.39677660549209437,
-0.5426849420262827,
0.6885866126693024
],
[
0.07974534059603991,
-0.8152289327656557,
0.3730971019567197
],
[
-0.18624278192087151,
0.8910830536377244,
0.6932505737158224
],
[
-0.06387076681876794,
-0.8040699789172479,
0.5603517243305824
],
[
-0.02115922274386281,
0.6105928522439411,
-0.5028308006942913
],
[
0.3064457011919969,
-0.9947074683179564,
0.39287715869142625
],
[
0.5706055519616995,
0.9160917187655769,
-0.6596811080325896
],
[
0.022895865291856075,
0.5226900005774735,
-0.9841541210061054
],
[
0.641066374032929,
0.00806858934444464,
0.14744354209142868
],
[
-0.013135901094066496,
-0.07079692920049842,
-0.39125765180725086
],
[
0.2747417539325647,
0.20114487311420076,
0.13407343922931841
],
[
-0.5274716651318595,
0.21321149177580992,
-0.35352983518138886
]
]
| null | [
[
-35.37584362572788,
-0.5061103501691402,
-2.0039798503808632
],
[
-0.5061103501691402,
-35.777294341531025,
-2.5144768969289943
],
[
-2.0039798503808632,
-2.5144768969289943,
-30.132265539607467
]
]
| true | null | null | -115.23693 | null | 0.838198 | 2.43548 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:29:25 | 11776571626738126659238687787495008521650726159240447297846191303756944392002350816181518751918836963956401240028956928576188571792960059552953696974514722 | PO_1177657162673812665923868 | null | null | null | [
"data.000_set.000_13"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9310147805685982112558957971375381487349499770530382111939331933766871702815995334372663805804931290240056889475191999046759739014395222657260359216151132 | CO_9310147805685982112558957 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.817514419555664,
0,
0
],
[
0.09208637475967407,
8.539788246154785,
0
],
[
-0.17971228063106537,
0.18553392589092255,
8.826986312866211
]
]
| [
[
2.4286201000213623,
6.314949989318848,
0.01981000043451786
],
[
2.224169969558716,
2.0932199954986572,
0.14826999604701996
],
[
4.566199779510498,
6.568530082702637,
2.0117199420928955
],
[
4.008900165557861,
8.133119583129883,
4.326409816741943
],
[
2.447499990463257,
1.9596600532531738,
4.391160011291504
],
[
6.500529766082764,
4.536280155181885,
1.866379976272583
],
[
6.625919818878174,
4.173270225524902,
6.553540229797363
],
[
4.011970043182373,
1.6709100008010864,
2.451390027999878
],
[
4.356719970703125,
4.237969875335693,
8.807220458984375
],
[
8.630399703979492,
4.910160064697266,
8.762619972229004
],
[
4.3904500007629395,
4.336259841918945,
4.204599857330322
],
[
8.518989562988281,
6.935269832611084,
6.34906005859375
],
[
6.486460208892822,
6.26416015625,
4.36683988571167
],
[
6.676370143890381,
8.678839683532715,
7.173120021820068
],
[
0.05262000113725662,
6.4303297996521,
2.202440023422241
],
[
4.481810092926025,
2.3622798919677734,
6.220330238342285
],
[
1.9641300439834595,
8.567930221557617,
6.18287992477417
],
[
0.1836400032043457,
0.09811999648809433,
0.28992000222206116
],
[
0.1770700067281723,
2.5645499229431152,
7.108369827270508
],
[
6.452760219573975,
2.3828299045562744,
4.185830116271973
],
[
6.729640007019043,
6.76032018661499,
0.2608200013637543
],
[
1.743530035018921,
6.45359992980957,
4.341949939727783
],
[
2.2936201095581055,
3.892669916152954,
2.0698299407958984
],
[
8.40176010131836,
0.359389990568161,
4.199570178985596
],
[
6.87322998046875,
2.270709991455078,
0.01597999967634678
],
[
6.407149791717529,
0.5778800249099731,
2.0072500705718994
],
[
8.594470024108887,
2.35509991645813,
2.465329885482788
],
[
0.27803000807762146,
3.9271700382232666,
4.878230094909668
],
[
2.0481600761413574,
8.287520408630371,
2.219219923019409
],
[
4.076670169830322,
0.30614998936653137,
8.81980037689209
],
[
2.3577399253845215,
4.652910232543945,
6.6244797706604
],
[
4.917960166931152,
6.338600158691406,
6.902520179748535
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4269724635410030399360125993783681949381529141440293144395556663252709666012439550636001366170862187150535335867085254734525873275096289200244053212262002 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.009100999683141708,
-0.01355000026524067,
-0.08727099746465683
],
[
0.5274969935417175,
-0.5756670236587524,
-0.2711690068244934
],
[
-0.3071489930152893,
-0.1382720023393631,
0.45816901326179504
],
[
0.8288360238075256,
-0.6525830030441284,
0.3836210072040558
],
[
-1.8996340036392212,
1.2088969945907593,
1.2219079732894897
],
[
0.4810729920864105,
-0.3550429940223694,
0.6613109707832336
],
[
0.3516309857368469,
0.06588300317525864,
-0.12768499553203583
],
[
1.101511001586914,
0.47072499990463257,
-1.7115130424499512
],
[
-0.549659013748169,
-0.06755100190639496,
-0.3559640049934387
],
[
0.11658400297164917,
-0.14115500450134277,
-0.10198900103569031
],
[
-0.23263700306415558,
0.37381699681282043,
-0.24533399939537048
],
[
0.17838799953460693,
-0.6921200156211853,
-0.18153700232505798
],
[
-0.028596999123692513,
0.09269999712705612,
-0.00736499996855855
],
[
-0.5091990232467651,
1.3574769496917725,
-0.8788049817085266
],
[
-0.7020649909973145,
-0.43364399671554565,
-0.10651899874210358
],
[
0.06724400073289871,
-0.33540600538253784,
0.7101860046386719
],
[
-0.14353600144386292,
0.15692199766635895,
1.0547349452972412
],
[
-0.5525559782981873,
0.15489999949932098,
-0.8647739887237549
],
[
-0.3092629909515381,
-0.673533022403717,
0.27463600039482117
],
[
-0.1886579990386963,
0.26983898878097534,
0.310496985912323
],
[
0.418067991733551,
-0.5469859838485718,
0.6368650197982788
],
[
0.07380600273609161,
-0.8351609706878662,
0.383978009223938
],
[
-0.2406100034713745,
1.0423510074615479,
0.7439810037612915
],
[
0.06400299817323685,
-0.9661650061607361,
0.5961660146713257
],
[
-0.017565999180078506,
0.6345059871673584,
-0.5809749960899353
],
[
0.3485960066318512,
-1.135686993598938,
0.3817789852619171
],
[
0.6528099775314331,
0.8680700063705444,
-0.7655460238456726
],
[
-0.02087699994444847,
0.5799559950828552,
-1.0329140424728394
],
[
0.7242969870567322,
0.09955199807882309,
0.1456259936094284
],
[
0.08970300108194351,
-0.15521499514579773,
-0.4059639871120453
],
[
0.2535319924354553,
0.08561000227928162,
0.16294600069522858
],
[
-0.5846740007400513,
0.2565320134162903,
-0.4010779857635498
]
]
| null | [
[
-21.80487823486328,
-0.4564224183559418,
-1.1531407833099365
],
[
-0.4564224183559418,
-21.896146774291992,
-2.9413483142852783
],
[
-1.1531407833099365,
-2.9413483142852783,
-16.17366600036621
]
]
| true | null | null | -95.782913 | null | 0.893329 | 2.561855 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:29:25 | 4081432037798145202660517430416623581284350161119280095118154061002390292902739013517972454630747759815427164288914270710611509512682702566910321323702995 | PO_4081432037798145202660517 | null | null | null | [
"data.000_set.000_13"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9310147805685982112558957971375381487349499770530382111939331933766871702815995334372663805804931290240056889475191999046759739014395222657260359216151132 | CO_9310147805685982112558957 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.8169009685516357,
0,
0
],
[
1.408450961112976,
2.4395079612731934,
0
],
[
0,
0,
13.501911163330078
]
]
| [
[
1.7464900016784668,
0.43772000074386597,
4.271420001983643
],
[
2.2691500186920166,
2.1887600421905518,
2.310349941253662
],
[
2.988800048828125,
1.2063699960708618,
0.208639994263649
],
[
1.3372199535369873,
0.1402300000190735,
9.212369918823242
],
[
1.4436099529266357,
2.0320498943328857,
11.531599998474121
],
[
2.8907899856567383,
1.3133900165557861,
6.971330165863037
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11674592186377742204135724057585389711487080967903116069544724930755084719930633933131706101974709810708962920508796827629808888643509646350229203147125896 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
2.6013779640197754,
1.8520410060882568,
8.874896049499512
],
[
-3.3426918983459473,
-1.0186409950256348,
-3.938930034637451
],
[
0.4873819947242737,
-0.8624619841575623,
-2.3940560817718506
],
[
0.1445309966802597,
0.7162089943885803,
0.9303309917449951
],
[
0.11724399775266647,
-0.1397469937801361,
-1.1960910558700562
],
[
-0.00784400012344122,
-0.5473999977111816,
-2.2761499881744385
]
]
| null | [
[
20.309276580810547,
0.7511281967163086,
2.637981653213501
],
[
0.7511281967163086,
22.040470123291016,
6.175399303436279
],
[
2.637981653213501,
6.175399303436279,
39.066558837890625
]
]
| true | null | null | -15.629844 | null | 3.670392 | 9.431914 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:55:50 | 12148584674512074170815311609562115574870402688016099519859510621900228815399353738476922042812564856496130004788194984833588241227646563657754956466207555 | PO_1214858467451207417081531 | null | null | null | [
"data.036_set.000_43"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9313780954751507520477805633080298199172575172427117758907532621071150936424757395983309770952509366637562598815398364167651078153528819733600349624509660 | CO_9313780954751507520477805 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.8169009685516357,
0,
0
],
[
1.408450961112976,
2.4395079612731934,
0
],
[
0,
0,
13.501911163330078
]
]
| [
[
1.7464900016784668,
0.43772000074386597,
4.271420001983643
],
[
2.2691500186920166,
2.1887600421905518,
2.310349941253662
],
[
2.988800048828125,
1.2063699960708618,
0.208639994263649
],
[
1.3372199535369873,
0.1402300000190735,
9.212369918823242
],
[
1.4436099529266357,
2.0320498943328857,
11.531599998474121
],
[
2.8907899856567383,
1.3133900165557861,
6.971330165863037
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11674592186377742204135724057585389711487080967903116069544724930755084719930633933131706101974709810708962920508796827629808888643509646350229203147125896 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
2.6344159645352105,
1.8094711818165459,
8.709216563885334
],
[
-3.3359958855766174,
-1.0215429479176197,
-3.962019768651237
],
[
0.4834154294619773,
-0.8197586597893975,
-2.4076430712828545
],
[
0.1378361017588859,
0.6708484667909302,
0.9790338569558916
],
[
0.1303735086124851,
-0.12857646608755907,
-1.1183419284777125
],
[
-0.05004606408435396,
-0.5104415450105767,
-2.2002457716387065
]
]
| null | [
[
15.360720102386967,
0.7832124637316439,
2.616597828675676
],
[
0.7832124637316439,
16.936544248626525,
6.002750360578862
],
[
2.616597828675676,
6.002750360578862,
33.95982693306814
]
]
| true | null | null | -20.238403 | null | 3.622082 | 9.277111 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:55:50 | 3932614106344956599722912893391772033719875744985558776508280502079267918543497722284098948974199789790866467982709896622743779816591962666972074602872689 | PO_3932614106344956599722912 | null | null | null | [
"data.036_set.000_43"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9313780954751507520477805633080298199172575172427117758907532621071150936424757395983309770952509366637562598815398364167651078153528819733600349624509660 | CO_9313780954751507520477805 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.759413957595825,
0,
0
],
[
1.3797069787979126,
2.3897221088409424,
0
],
[
0,
0,
11.76717758178711
]
]
| [
[
1.3279900550842285,
0.8293399810791016,
2.8785500526428223
],
[
2.743720054626465,
0.04834999889135361,
8.379590034484863
],
[
1.44268000125885,
0.7491199970245361,
10.449600219726562
],
[
1.3927099704742432,
0.819320023059845,
6.519949913024902
],
[
4.104420185089111,
2.3713700771331787,
4.742710113525391
],
[
1.4058500528335571,
2.351670026779175,
0.8311799764633179
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1684309692330153786989699104490398763550821228866179805337636156330121414427142936032549256579071014124117475657476333016076942067778103485611877662236126 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.27507608546504725,
-0.5365684859052002,
-4.406087665755857
],
[
0.44525714555065116,
-0.4041923672453891,
4.87480544046366
],
[
-0.33573097908146626,
0.25825942176431926,
1.3212295170842567
],
[
-0.5685642889180794,
-0.20359934939893876,
2.8704936913622063
],
[
0.2974942624983319,
0.7015579388934543,
-2.9756325179335144
],
[
-0.11353116753203969,
0.18454384026955387,
-1.6848083460114593
]
]
| null | [
[
48.947405402066124,
-0.7173039815728874,
-0.5262116198356731
],
[
-0.7173039815728874,
50.231030492427365,
-0.28926147620301046
],
[
-0.5262116198356731,
-0.28926147620301046,
78.02777764674745
]
]
| true | null | null | -14.369368 | null | 3.075009 | 4.911757 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:09:32 | 12814288553001841428316595060425313308394271108040942488490683573073945414014050267729268828824097660813337756157692973430627573439858875134656774084472724 | PO_1281428855300184142831659 | null | null | null | [
"data.036_set.000_85"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 931379898327061211276789059111921271056002968363659637217549050461438928614020003145263270153007540106903044934093645070040523050032272639322400310091055 | CO_9313798983270612112767890 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.759413957595825,
0,
0
],
[
1.3797069787979126,
2.3897221088409424,
0
],
[
0,
0,
11.76717758178711
]
]
| [
[
1.3279900550842285,
0.8293399810791016,
2.8785500526428223
],
[
2.743720054626465,
0.04834999889135361,
8.379590034484863
],
[
1.44268000125885,
0.7491199970245361,
10.449600219726562
],
[
1.3927099704742432,
0.819320023059845,
6.519949913024902
],
[
4.104420185089111,
2.3713700771331787,
4.742710113525391
],
[
1.4058500528335571,
2.351670026779175,
0.8311799764633179
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1684309692330153786989699104490398763550821228866179805337636156330121414427142936032549256579071014124117475657476333016076942067778103485611877662236126 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.2632110118865967,
-0.5214089751243591,
-4.423888206481934
],
[
0.4371910095214844,
-0.3926810026168823,
4.89488410949707
],
[
-0.3313489854335785,
0.24969500303268433,
1.3564590215682983
],
[
-0.5552679896354675,
-0.1996760070323944,
2.850490093231201
],
[
0.291238009929657,
0.6863179802894592,
-2.952847957611084
],
[
-0.10502199828624725,
0.1777539998292923,
-1.7250969409942627
]
]
| null | [
[
55.57501983642578,
-0.7554537653923035,
-0.5345571637153625
],
[
-0.7554537653923035,
56.8915901184082,
-0.2899533808231354
],
[
-0.5345571637153625,
-0.2899533808231354,
85.40119934082031
]
]
| true | null | null | -8.611021 | null | 3.084109 | 4.930033 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:09:32 | 12147711929450627458933451149279725092834409126826847647090716069835341423992577242930531798683677519148292489162398049143830656381131963773397783397292016 | PO_1214771192945062745893345 | null | null | null | [
"data.036_set.000_85"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 931379898327061211276789059111921271056002968363659637217549050461438928614020003145263270153007540106903044934093645070040523050032272639322400310091055 | CO_9313798983270612112767890 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
6.9828691482543945,
0,
0
],
[
0.09076360613107681,
6.6841888427734375,
0
],
[
0.15832512080669403,
0.19339224696159363,
6.804711818695068
]
]
| [
[
7.114630222320557,
1.8112599849700928,
5.090680122375488
],
[
5.286880016326904,
0.09277000278234482,
1.703660011291504
],
[
1.840790033340454,
3.3880200386047363,
1.7017199993133545
],
[
1.891950011253357,
5.104179859161377,
3.3982601165771484
],
[
5.307419776916504,
1.785789966583252,
3.410939931869507
],
[
7.077589988708496,
5.08390998840332,
1.702370047569275
],
[
7.102550029754639,
3.4525699615478516,
3.386579990386963
],
[
3.596440076828003,
5.056759834289551,
1.7079999446868896
],
[
5.427509784698486,
1.8567899465560913,
6.78872013092041
],
[
1.9713799953460693,
6.800559997558594,
5.096739768981934
],
[
5.424290180206299,
3.5151400566101074,
5.098199844360352
],
[
5.296480178833008,
5.012579917907715,
0.004720000084489584
],
[
3.6888198852539062,
5.130030155181885,
5.110420227050781
],
[
3.689300060272217,
3.530179977416992,
6.801529884338379
],
[
3.6018500328063965,
3.4336800575256348,
3.4196600914001465
],
[
7.0406599044799805,
1.7223000526428223,
1.715399980545044
],
[
3.5281600952148438,
1.7150599956512451,
1.7017300128936768
],
[
1.790969967842102,
0.057429999113082886,
1.6825300455093384
],
[
3.6461899280548096,
6.771490097045898,
3.421180009841919
],
[
0.18111999332904816,
6.772830009460449,
3.4200100898742676
],
[
0.06298000365495682,
3.327660083770752,
0.011549999937415123
],
[
5.445650100708008,
6.805039882659912,
5.092440128326416
],
[
0.1775200068950653,
0.2025199979543686,
6.80109977722168
],
[
5.373159885406494,
5.131680011749268,
3.375499963760376
],
[
1.8460700511932373,
1.7466399669647217,
3.40585994720459
],
[
3.645479917526245,
1.8183900117874146,
5.112889766693115
],
[
7.170090198516846,
5.167290210723877,
5.13962984085083
],
[
1.814520001411438,
5.013339996337891,
0.014879999682307243
],
[
3.4971001148223877,
0.00824000034481287,
0.004170000087469816
],
[
1.931939959526062,
1.8621000051498413,
6.767240047454834
],
[
5.308839797973633,
3.3918700218200684,
1.6981699466705322
],
[
1.8901300430297852,
3.496649980545044,
5.087649822235107
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6892106851551862432751838507247195550761256517109371252420406473453534510326167448643379539979141668010852487634581395123866039762182603235195087647524818 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.23308800160884857,
0.14895999431610107,
-0.33555901050567627
],
[
-0.9180560111999512,
-1.2777260541915894,
0.023958999663591385
],
[
-0.9824309945106506,
-0.28556299209594727,
0.16835300624370575
],
[
-0.5119040012359619,
0.4215880036354065,
-0.5242390036582947
],
[
1.4321000576019287,
-0.8309270143508911,
-0.03684699907898903
],
[
0.44734999537467957,
-0.6726670265197754,
-0.5459529757499695
],
[
-0.05425199866294861,
-0.17301499843597412,
0.45406201481819153
],
[
0.31328698992729187,
0.8080009818077087,
-0.3077639937400818
],
[
-0.34793299436569214,
1.0375230312347412,
0.060371000319719315
],
[
-0.27668601274490356,
0.7509859800338745,
0.7984399795532227
],
[
-0.18612700700759888,
-0.9192129969596863,
0.16321200132369995
],
[
0.5408849716186523,
0.49132999777793884,
1.0431950092315674
],
[
-0.6129469871520996,
0.9989339709281921,
0.07812199741601944
],
[
0.46319401264190674,
-0.36865198612213135,
0.13371199369430542
],
[
0.4300430119037628,
0.2185399979352951,
-0.7740960121154785
],
[
0.6639400124549866,
0.02750599943101406,
-0.05865100026130676
],
[
1.2034339904785156,
0.2942019999027252,
-0.08410099893808365
],
[
-0.5450230240821838,
-0.36156800389289856,
0.9239550232887268
],
[
0.8479049801826477,
0.2636930048465729,
-1.1595629453659058
],
[
-0.6226890087127686,
0.39996299147605896,
-0.7218999862670898
],
[
-0.8979219794273376,
0.48306000232696533,
0.3293749988079071
],
[
-0.18007299304008484,
0.9830129742622375,
0.33228498697280884
],
[
-0.9135500192642212,
0.21869200468063354,
0.14294199645519257
],
[
0.3863629996776581,
-0.9604489803314209,
0.6560800075531006
],
[
-0.3686540126800537,
1.1122430562973022,
0.3381989896297455
],
[
-0.33788299560546875,
0.14389699697494507,
-0.25342801213264465
],
[
0.11736200004816055,
-0.5936170220375061,
-1.4423929452896118
],
[
0.4671509861946106,
-0.34936100244522095,
-0.3361090123653412
],
[
0.33400699496269226,
-0.9781759977340698,
-0.28350499272346497
],
[
-0.5814890265464783,
0.1414790004491806,
0.9893779754638672
],
[
0.19157999753952026,
-0.609145998954773,
-0.24129000306129456
],
[
0.26590898633003235,
-0.5635820031166077,
0.46982499957084656
]
]
| null | [
[
860.2027587890625,
-16.94966697692871,
-21.58475112915039
],
[
-16.94966697692871,
881.0112915039062,
-37.362186431884766
],
[
-21.58475112915039,
-37.362186431884766,
881.416748046875
]
]
| true | null | null | 86.928749 | null | 1.015813 | 1.656112 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:44:23 | 11841851204601373689209253033011813188556709092022912498670133403238985789721652771956073581331887802242598226636244258763809898959871079331026038641336780 | PO_1184185120460137368920925 | null | null | null | [
"deepmd_set.000_96"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9327733148407308020222866099235372080355554743292495620032479043462628812276058864624558441635866366515933115230348160077066826270405873488795329874570139 | CO_9327733148407308020222866 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
6.9828691482543945,
0,
0
],
[
0.09076360613107681,
6.6841888427734375,
0
],
[
0.15832512080669403,
0.19339224696159363,
6.804711818695068
]
]
| [
[
7.114630222320557,
1.8112599849700928,
5.090680122375488
],
[
5.286880016326904,
0.09277000278234482,
1.703660011291504
],
[
1.840790033340454,
3.3880200386047363,
1.7017199993133545
],
[
1.891950011253357,
5.104179859161377,
3.3982601165771484
],
[
5.307419776916504,
1.785789966583252,
3.410939931869507
],
[
7.077589988708496,
5.08390998840332,
1.702370047569275
],
[
7.102550029754639,
3.4525699615478516,
3.386579990386963
],
[
3.596440076828003,
5.056759834289551,
1.7079999446868896
],
[
5.427509784698486,
1.8567899465560913,
6.78872013092041
],
[
1.9713799953460693,
6.800559997558594,
5.096739768981934
],
[
5.424290180206299,
3.5151400566101074,
5.098199844360352
],
[
5.296480178833008,
5.012579917907715,
0.004720000084489584
],
[
3.6888198852539062,
5.130030155181885,
5.110420227050781
],
[
3.689300060272217,
3.530179977416992,
6.801529884338379
],
[
3.6018500328063965,
3.4336800575256348,
3.4196600914001465
],
[
7.0406599044799805,
1.7223000526428223,
1.715399980545044
],
[
3.5281600952148438,
1.7150599956512451,
1.7017300128936768
],
[
1.790969967842102,
0.057429999113082886,
1.6825300455093384
],
[
3.6461899280548096,
6.771490097045898,
3.421180009841919
],
[
0.18111999332904816,
6.772830009460449,
3.4200100898742676
],
[
0.06298000365495682,
3.327660083770752,
0.011549999937415123
],
[
5.445650100708008,
6.805039882659912,
5.092440128326416
],
[
0.1775200068950653,
0.2025199979543686,
6.80109977722168
],
[
5.373159885406494,
5.131680011749268,
3.375499963760376
],
[
1.8460700511932373,
1.7466399669647217,
3.40585994720459
],
[
3.645479917526245,
1.8183900117874146,
5.112889766693115
],
[
7.170090198516846,
5.167290210723877,
5.13962984085083
],
[
1.814520001411438,
5.013339996337891,
0.014879999682307243
],
[
3.4971001148223877,
0.00824000034481287,
0.004170000087469816
],
[
1.931939959526062,
1.8621000051498413,
6.767240047454834
],
[
5.308839797973633,
3.3918700218200684,
1.6981699466705322
],
[
1.8901300430297852,
3.496649980545044,
5.087649822235107
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6892106851551862432751838507247195550761256517109371252420406473453534510326167448643379539979141668010852487634581395123866039762182603235195087647524818 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.2387322363846613,
0.14849626432977484,
-0.33522833671368707
],
[
-0.9103106084916126,
-1.2611429689953126,
0.021833759665530063
],
[
-0.9819293842848636,
-0.2837482889400573,
0.16398033209182733
],
[
-0.5163460052733165,
0.4148173549398829,
-0.5190504979558062
],
[
1.4251558636825628,
-0.8198560173564877,
-0.03826897687858411
],
[
0.44567759784378935,
-0.6642960056039658,
-0.5328923917795839
],
[
-0.060379776545453595,
-0.1701279876876135,
0.453075424911257
],
[
0.30606204386019203,
0.8048507666768726,
-0.30278016707340494
],
[
-0.34319856499888746,
1.0303177659375677,
0.05886703336950591
],
[
-0.27328322836007896,
0.743638404614966,
0.7894739404244634
],
[
-0.1916186897605135,
-0.9138694485139719,
0.1624158693263574
],
[
0.535811411714851,
0.48597072362285926,
1.0312631822700966
],
[
-0.6131399098006074,
0.9905122871647591,
0.07864338570553107
],
[
0.47092655607682987,
-0.3662008344993865,
0.13766589924065237
],
[
0.4281016657243399,
0.21435636712057982,
-0.7688456689414067
],
[
0.6528791181766633,
0.0323256532873242,
-0.056903610534462024
],
[
1.1942560166060734,
0.28938373153566277,
-0.08091537852812164
],
[
-0.5384499516842892,
-0.36053132308218283,
0.913847805292765
],
[
0.851414174806491,
0.2589950808282214,
-1.1526255204723397
],
[
-0.6257477845328766,
0.39836057110598083,
-0.7154909516661601
],
[
-0.8960678070695814,
0.47831703236844436,
0.32677400182666144
],
[
-0.17567602477635086,
0.9769381957765846,
0.3287128830328793
],
[
-0.9074961687218155,
0.2175628439106149,
0.14713379663638812
],
[
0.3855508005796563,
-0.9485854810756793,
0.6484821129169955
],
[
-0.3832287439410742,
1.1007323839724545,
0.3251923955100535
],
[
-0.34074922501188176,
0.1402507696683543,
-0.24863967595399064
],
[
0.12611023373209443,
-0.5887064361523251,
-1.4281981378155009
],
[
0.46132443756195685,
-0.3473297694432694,
-0.3335958166847037
],
[
0.34413418949688207,
-0.9744639103368383,
-0.2743532037335777
],
[
-0.5762834687560672,
0.14064758158957147,
0.979272329031945
],
[
0.19354188182929738,
-0.6015088499805588,
-0.24401438960386482
],
[
0.2742060362404179,
-0.5661585456544245,
0.46523566183526915
]
]
| null | [
[
807.1642310812305,
-16.491395325665913,
-20.815399694313243
],
[
-16.491395325665913,
829.1253092694736,
-36.5179158075004
],
[
-20.815399694313243,
-36.5179158075004,
829.3120672249345
]
]
| true | null | null | 44.95907 | null | 1.008888 | 1.644596 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:44:23 | 3564551201432396757149521599154973045317108163796326249029560345104689894214235815489762960797373912375649141384856959317474994220033992654660202096152273 | PO_3564551201432396757149521 | null | null | null | [
"deepmd_set.000_96"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9327733148407308020222866099235372080355554743292495620032479043462628812276058864624558441635866366515933115230348160077066826270405873488795329874570139 | CO_9327733148407308020222866 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
9.394171714782715,
0,
0
],
[
0.07045303285121918,
9.29710865020752,
0
],
[
0.13236786425113678,
0.16998009383678436,
9.147295951843262
]
]
| [
[
8.714550018310547,
8.659099578857422,
1.9133800268173218
],
[
2.074079990386963,
2.0711100101470947,
6.907899856567383
],
[
3.4104599952697754,
9.1947603225708,
5.459219932556152
],
[
1.5898200273513794,
1.3683300018310547,
4.184510231018066
],
[
2.3660800457000732,
4.4128499031066895,
4.109260082244873
],
[
1.806589961051941,
8.151060104370117,
2.7633800506591797
],
[
7.660590171813965,
5.608500003814697,
6.2216901779174805
],
[
3.856369972229004,
4.517439842224121,
6.261980056762695
],
[
5.246300220489502,
5.715529918670654,
4.168980121612549
],
[
6.054059982299805,
0.5154100060462952,
5.561339855194092
],
[
6.4731597900390625,
6.2147698402404785,
0.17506000399589539
],
[
1.852910041809082,
1.1334600448608398,
1.0819599628448486
],
[
6.1005401611328125,
8.837650299072266,
0.783519983291626
],
[
9.169989585876465,
3.434849977493286,
7.515989780426025
],
[
5.709889888763428,
3.7511000633239746,
0.615909993648529
],
[
9.198160171508789,
6.44936990737915,
8.317020416259766
],
[
6.75685977935791,
2.7475900650024414,
5.3055100440979
],
[
3.413259983062744,
4.135550022125244,
8.794119834899902
],
[
8.774370193481445,
0.8537999987602234,
6.182680130004883
],
[
3.631269931793213,
2.789220094680786,
1.867419958114624
],
[
1.107890009880066,
7.279449939727783,
5.98252010345459
],
[
4.1286702156066895,
6.101160049438477,
1.8011599779129028
],
[
5.38484001159668,
7.120510101318359,
6.446390151977539
],
[
9.14430046081543,
2.75642991065979,
1.911769986152649
],
[
5.09522008895874,
8.316200256347656,
3.129240036010742
],
[
3.1500799655914307,
6.910359859466553,
8.237549781799316
],
[
7.270989894866943,
8.536080360412598,
7.5147600173950195
],
[
6.865109920501709,
1.8961399793624878,
8.13428020477295
],
[
8.006990432739258,
5.362659931182861,
2.2188899517059326
],
[
6.651909828186035,
1.6690700054168701,
2.7777199745178223
],
[
1.0851199626922607,
9.002559661865234,
8.141779899597168
],
[
1.2989399433135986,
5.255780220031738,
1.8655999898910522
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9963004512123221080396586363080149119671704499125219558230287733608551302705354220589465847715512944115093078883644443396206862771352953876862021157711943 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.2320255930826819,
0.2073152294465857,
-0.33327883591630225
],
[
0.21206031348170568,
0.23612742556752137,
0.035414985641510646
],
[
0.507203341837726,
-0.8297045313953979,
0.3112843553563471
],
[
-0.5864482255811273,
0.5392415376102393,
-0.6348898576934452
],
[
0.024675055354016734,
-0.36581472644620683,
-0.08113626193305183
],
[
0.27639960025086224,
-0.36849022412262705,
0.12915949263285179
],
[
-0.12461687410570008,
-0.7062817728216967,
-0.28396429372769993
],
[
0.3461994649537787,
0.09595870071658932,
-0.13306517453627054
],
[
0.520434318392105,
-0.6258961348212736,
0.11008819828579347
],
[
-2.1728165099638153,
-3.7443565150035587,
-0.8472014271705908
],
[
-0.16268223528654485,
0.5055561163357378,
-0.3778446679032802
],
[
-1.050412009103893,
-0.9041757681672672,
-0.3577635327907358
],
[
0.2939556765073951,
0.9083698891941445,
0.17955564082664652
],
[
-0.24537826305207402,
0.5318461913848356,
0.06813411274866119
],
[
1.6902042475052257,
-0.6534480521166972,
0.17322013286772692
],
[
0.4334595745883717,
-0.22617655364751163,
0.29801410565008346
],
[
1.3491490616320176,
4.784387684333051,
-0.4213344060243812
],
[
-1.390744092990594,
0.5401816351607823,
-1.0908938131988064
],
[
1.1869134452195598,
0.7642021095942262,
-0.6149936297075373
],
[
0.1879506894711357,
-0.34654665057982437,
2.410859314685063
],
[
0.2915189658973866,
0.008066513517938315,
-0.23688532363939663
],
[
-0.6380164595801824,
-0.041817795908312555,
-0.8908897059707149
],
[
-1.3314203073777449,
-0.33553812976732367,
-0.05673209458702702
],
[
-0.08765621891075662,
0.22368425093316718,
0.1998523394845672
],
[
-0.2989979236616218,
0.4360062638285128,
1.0308231545954558
],
[
-0.23898043759590137,
-0.020413338227846578,
0.053172104032134224
],
[
1.1125256930572525,
-1.0133864873472775,
1.2453715852036624
],
[
-0.043684770762457706,
0.554974116053319,
0.5794729002963626
],
[
-0.03587708797336262,
-0.3263668464184432,
0.14099883319967255
],
[
-0.06370276029821491,
-0.2724252260418283,
-0.39957169658515934
],
[
0.3458364027223603,
0.009315540654485352,
0.36362799194481843
],
[
-0.07502792370028394,
0.4356073217401429,
-0.5686074103729676
]
]
| null | [
[
-35.382216136569596,
4.780687523825046,
3.1560792156268223
],
[
4.780687523825046,
-32.33784980809988,
-5.037225670391297
],
[
3.1560792156268223,
-5.037225670391297,
-30.25223282621659
]
]
| true | null | null | -104.20705 | null | 1.13439 | 4.988797 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:37:47 | 469276837925874321404207109317305804999336865496584890304562967612846203502167923690563127879844410588642744492384070374214986750617771253860038930410443 | PO_4692768379258743214042071 | null | null | null | [
"data.000_set.000_38"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9330174483422947967584199241636813877608500912494933094663335132724596300624156493576027686978403903432826175533787604677838735477890110440724824194727367 | CO_9330174483422947967584199 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
9.394171714782715,
0,
0
],
[
0.07045303285121918,
9.29710865020752,
0
],
[
0.13236786425113678,
0.16998009383678436,
9.147295951843262
]
]
| [
[
8.714550018310547,
8.659099578857422,
1.9133800268173218
],
[
2.074079990386963,
2.0711100101470947,
6.907899856567383
],
[
3.4104599952697754,
9.1947603225708,
5.459219932556152
],
[
1.5898200273513794,
1.3683300018310547,
4.184510231018066
],
[
2.3660800457000732,
4.4128499031066895,
4.109260082244873
],
[
1.806589961051941,
8.151060104370117,
2.7633800506591797
],
[
7.660590171813965,
5.608500003814697,
6.2216901779174805
],
[
3.856369972229004,
4.517439842224121,
6.261980056762695
],
[
5.246300220489502,
5.715529918670654,
4.168980121612549
],
[
6.054059982299805,
0.5154100060462952,
5.561339855194092
],
[
6.4731597900390625,
6.2147698402404785,
0.17506000399589539
],
[
1.852910041809082,
1.1334600448608398,
1.0819599628448486
],
[
6.1005401611328125,
8.837650299072266,
0.783519983291626
],
[
9.169989585876465,
3.434849977493286,
7.515989780426025
],
[
5.709889888763428,
3.7511000633239746,
0.615909993648529
],
[
9.198160171508789,
6.44936990737915,
8.317020416259766
],
[
6.75685977935791,
2.7475900650024414,
5.3055100440979
],
[
3.413259983062744,
4.135550022125244,
8.794119834899902
],
[
8.774370193481445,
0.8537999987602234,
6.182680130004883
],
[
3.631269931793213,
2.789220094680786,
1.867419958114624
],
[
1.107890009880066,
7.279449939727783,
5.98252010345459
],
[
4.1286702156066895,
6.101160049438477,
1.8011599779129028
],
[
5.38484001159668,
7.120510101318359,
6.446390151977539
],
[
9.14430046081543,
2.75642991065979,
1.911769986152649
],
[
5.09522008895874,
8.316200256347656,
3.129240036010742
],
[
3.1500799655914307,
6.910359859466553,
8.237549781799316
],
[
7.270989894866943,
8.536080360412598,
7.5147600173950195
],
[
6.865109920501709,
1.8961399793624878,
8.13428020477295
],
[
8.006990432739258,
5.362659931182861,
2.2188899517059326
],
[
6.651909828186035,
1.6690700054168701,
2.7777199745178223
],
[
1.0851199626922607,
9.002559661865234,
8.141779899597168
],
[
1.2989399433135986,
5.255780220031738,
1.8655999898910522
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9963004512123221080396586363080149119671704499125219558230287733608551302705354220589465847715512944115093078883644443396206862771352953876862021157711943 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.1649390012025833,
0.30683401226997375,
-0.42332199215888977
],
[
0.17014600336551666,
0.256754994392395,
0.034956999123096466
],
[
0.4182699918746948,
-0.9362369775772095,
0.309457004070282
],
[
-0.5655390024185181,
0.6246830224990845,
-0.7910940051078796
],
[
0.17086200416088104,
-0.41334500908851624,
-0.16502000391483307
],
[
0.3978720009326935,
-0.3496519923210144,
0.26878300309181213
],
[
-0.11634200066328049,
-0.6326109766960144,
-0.1934960037469864
],
[
0.333081990480423,
0.15148699283599854,
-0.13489499688148499
],
[
0.5937420129776001,
-0.6902239918708801,
0.22223299741744995
],
[
-2.14267897605896,
-3.7541260719299316,
-0.8775870203971863
],
[
-0.15096700191497803,
0.5954359769821167,
-0.5241299867630005
],
[
-1.1608580350875854,
-0.9032250046730042,
-0.30537399649620056
],
[
0.3792389929294586,
0.9165700078010559,
0.2791459858417511
],
[
-0.40543198585510254,
0.5306370258331299,
-0.053077999502420425
],
[
1.69376802444458,
-0.6521130204200745,
0.3435499966144562
],
[
0.484127014875412,
-0.2426310032606125,
0.3410150110721588
],
[
1.422976016998291,
4.876454830169678,
-0.26316800713539124
],
[
-1.4528379440307617,
0.5384299755096436,
-0.9719200134277344
],
[
1.2333509922027588,
0.862608015537262,
-0.5295659899711609
],
[
0.10181199759244919,
-0.17437399923801422,
2.4762001037597656
],
[
0.24890899658203125,
0.10270000249147415,
-0.1705549955368042
],
[
-0.7527400255203247,
-0.17875400185585022,
-0.9487050175666809
],
[
-1.3589359521865845,
-0.32065901160240173,
-0.12698300182819366
],
[
-0.03777199983596802,
0.1912589967250824,
0.2739349901676178
],
[
-0.34879299998283386,
0.4671260118484497,
1.1795220375061035
],
[
-0.37066200375556946,
-0.140952005982399,
-0.06251300126314163
],
[
1.2161890268325806,
-1.1252930164337158,
1.2580510377883911
],
[
-0.009716000407934189,
0.46573400497436523,
0.389616996049881
],
[
-0.0324379988014698,
-0.3113909959793091,
-0.01342300046235323
],
[
-0.15136699378490448,
-0.40208500623703003,
-0.4671249985694885
],
[
0.3308640122413635,
-0.06721699982881546,
0.2893660068511963
],
[
0.02680700086057186,
0.408176988363266,
-0.6438810229301453
]
]
| null | [
[
-20.290000915527344,
3.7838292121887207,
3.4594128131866455
],
[
3.7838292121887207,
-18.306011199951172,
-5.085334300994873
],
[
3.4594128131866455,
-5.085334300994873,
-15.809514999389648
]
]
| true | null | null | -87.891823 | null | 1.184369 | 5.086642 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:37:47 | 5286411718340347455925897741380014725213052829826551284421273058326587578525386860723397870492588310920176470663534243259340891763576103721558391799010751 | PO_5286411718340347455925897 | null | null | null | [
"data.000_set.000_38"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9330174483422947967584199241636813877608500912494933094663335132724596300624156493576027686978403903432826175533787604677838735477890110440724824194727367 | CO_9330174483422947967584199 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.98702621459961,
0,
0
],
[
-0.03583527356386185,
8.986576080322266,
0
],
[
0.15402916073799133,
0.19681216776371002,
9.03178596496582
]
]
| [
[
2.141400098800659,
2.685620069503784,
3.2921199798583984
],
[
4.885310173034668,
5.0269598960876465,
8.17529010772705
],
[
3.4904000759124756,
3.519589900970459,
5.4083099365234375
],
[
0.7638599872589111,
1.5135300159454346,
7.229710102081299
],
[
8.117950439453125,
4.45658016204834,
8.332429885864258
],
[
8.113690376281738,
7.663579940795898,
2.526669979095459
],
[
3.563699960708618,
6.345849990844727,
5.843890190124512
],
[
3.1654601097106934,
2.070470094680786,
7.656390190124512
],
[
5.217249870300293,
2.419490098953247,
4.086420059204102
],
[
1.8034299612045288,
4.812860012054443,
7.522210121154785
],
[
7.299910068511963,
4.510540008544922,
4.048250198364258
],
[
8.697219848632812,
1.5979399681091309,
2.8655200004577637
],
[
6.077660083770752,
7.460629940032959,
7.7909698486328125
],
[
4.31702995300293,
8.736209869384766,
4.215869903564453
],
[
3.1147799491882324,
4.0264201164245605,
1.0258400440216064
],
[
1.786829948425293,
8.813019752502441,
3.519850015640259
],
[
7.573840141296387,
1.6963599920272827,
0.28297001123428345
],
[
1.155269980430603,
6.69612979888916,
0.7092199921607971
],
[
3.183809995651245,
8.666810035705566,
7.432429790496826
],
[
6.5436201095581055,
0.5845100283622742,
5.88385009765625
],
[
1.1400200128555298,
0.5618699789047241,
0.7551599740982056
],
[
6.298379898071289,
2.9897899627685547,
6.859310150146484
],
[
5.887509822845459,
6.161320209503174,
2.8909199237823486
],
[
5.709070205688477,
8.155839920043945,
1.9449000358581543
],
[
8.34220027923584,
7.113920211791992,
5.5902299880981445
],
[
4.030389785766602,
7.273280143737793,
0.2935500144958496
],
[
0.3502500057220459,
4.571040153503418,
1.619629979133606
],
[
8.6116304397583,
8.307920455932617,
7.8012800216674805
],
[
6.167990207672119,
3.7179501056671143,
1.870519995689392
],
[
3.2880499362945557,
6.585639953613281,
2.6270499229431152
],
[
0.8723499774932861,
5.944159984588623,
3.744719982147217
],
[
3.783440113067627,
1.053629994392395,
1.5897799730300903
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5575573470730661340014535048114434135056122671975899861008876622434813077665414256971940315572031238145113105201519755013822212825375159244404223540609213 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.07575500011444092,
0.09738899767398834,
-0.4049319922924042
],
[
0.558197021484375,
-0.42592498660087585,
-0.8604159951210022
],
[
-1.6474100351333618,
1.9959449768066406,
2.0757229328155518
],
[
-1.2150839567184448,
1.3230650424957275,
-1.0520379543304443
],
[
-0.2037860006093979,
0.21136599779129028,
-0.24463799595832825
],
[
2.0944600105285645,
0.6322939991950989,
0.4508010149002075
],
[
-0.14016899466514587,
0.10656899958848953,
-0.1144540011882782
],
[
1.797616958618164,
4.051654815673828,
1.3417199850082397
],
[
2.142185926437378,
-1.3855830430984497,
-1.2736289501190186
],
[
0.2234330028295517,
-0.12827299535274506,
0.1135919988155365
],
[
2.202775001525879,
-1.3134410381317139,
2.3389620780944824
],
[
-0.7693470120429993,
0.14375199377536774,
0.0813089981675148
],
[
2.1820719242095947,
0.11914300173521042,
-2.4227280616760254
],
[
0.4906280040740967,
0.015576000325381756,
1.2723380327224731
],
[
-0.26971200108528137,
-0.3250269889831543,
0.6592530012130737
],
[
-1.0955840349197388,
-0.07905399799346924,
-0.22953100502490997
],
[
-0.45936599373817444,
0.03713100031018257,
-0.0889270007610321
],
[
0.7268069982528687,
2.1763811111450195,
-1.517300009727478
],
[
-0.9903500080108643,
-2.1390559673309326,
-2.6312990188598633
],
[
0.31965699791908264,
-1.0330909490585327,
-0.22665099799633026
],
[
0.368602991104126,
-0.43916401267051697,
0.19568300247192383
],
[
-0.30917298793792725,
0.629285991191864,
0.19106799364089966
],
[
-0.3282409906387329,
-6.531412124633789,
3.25216007232666
],
[
-0.08776800334453583,
9.37864875793457,
-3.4620718955993652
],
[
-0.8630189895629883,
-0.5362669825553894,
-0.9785289764404297
],
[
-2.2622718811035156,
-1.3139729499816895,
0.9161710143089294
],
[
-1.0763510465621948,
-3.361238956451416,
0.29361799359321594
],
[
-0.33512499928474426,
-0.5948299765586853,
1.6652380228042603
],
[
-0.38742101192474365,
-1.173280954360962,
-2.1113131046295166
],
[
-1.2087589502334595,
-0.8607869744300842,
1.7323869466781616
],
[
0.6638270020484924,
0.07434199750423431,
1.2523330450057983
],
[
-0.04557200148701668,
0.64786297082901,
-0.21389900147914886
]
]
| null | [
[
10.720216751098633,
-0.3631453216075897,
0.663030207157135
],
[
-0.3631453216075897,
22.994728088378906,
-7.94651460647583
],
[
0.663030207157135,
-7.94651460647583,
9.845242500305176
]
]
| true | null | null | -86.561081 | null | 2.223715 | 9.997635 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:05:34 | 13298267814854275919548479352667136988239101652797042712517423049498328740237200977180894876685808490190568043512325558006344580926691045097540216439403789 | PO_1329826781485427591954847 | null | null | null | [
"data.004_set.000_17"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9330733927665628321901562950928511803870413622773923303528311138377468539832502933521710113076618853143546044347377403954067768940389898485535230020680324 | CO_9330733927665628321901562 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.98702621459961,
0,
0
],
[
-0.03583527356386185,
8.986576080322266,
0
],
[
0.15402916073799133,
0.19681216776371002,
9.03178596496582
]
]
| [
[
2.141400098800659,
2.685620069503784,
3.2921199798583984
],
[
4.885310173034668,
5.0269598960876465,
8.17529010772705
],
[
3.4904000759124756,
3.519589900970459,
5.4083099365234375
],
[
0.7638599872589111,
1.5135300159454346,
7.229710102081299
],
[
8.117950439453125,
4.45658016204834,
8.332429885864258
],
[
8.113690376281738,
7.663579940795898,
2.526669979095459
],
[
3.563699960708618,
6.345849990844727,
5.843890190124512
],
[
3.1654601097106934,
2.070470094680786,
7.656390190124512
],
[
5.217249870300293,
2.419490098953247,
4.086420059204102
],
[
1.8034299612045288,
4.812860012054443,
7.522210121154785
],
[
7.299910068511963,
4.510540008544922,
4.048250198364258
],
[
8.697219848632812,
1.5979399681091309,
2.8655200004577637
],
[
6.077660083770752,
7.460629940032959,
7.7909698486328125
],
[
4.31702995300293,
8.736209869384766,
4.215869903564453
],
[
3.1147799491882324,
4.0264201164245605,
1.0258400440216064
],
[
1.786829948425293,
8.813019752502441,
3.519850015640259
],
[
7.573840141296387,
1.6963599920272827,
0.28297001123428345
],
[
1.155269980430603,
6.69612979888916,
0.7092199921607971
],
[
3.183809995651245,
8.666810035705566,
7.432429790496826
],
[
6.5436201095581055,
0.5845100283622742,
5.88385009765625
],
[
1.1400200128555298,
0.5618699789047241,
0.7551599740982056
],
[
6.298379898071289,
2.9897899627685547,
6.859310150146484
],
[
5.887509822845459,
6.161320209503174,
2.8909199237823486
],
[
5.709070205688477,
8.155839920043945,
1.9449000358581543
],
[
8.34220027923584,
7.113920211791992,
5.5902299880981445
],
[
4.030389785766602,
7.273280143737793,
0.2935500144958496
],
[
0.3502500057220459,
4.571040153503418,
1.619629979133606
],
[
8.6116304397583,
8.307920455932617,
7.8012800216674805
],
[
6.167990207672119,
3.7179501056671143,
1.870519995689392
],
[
3.2880499362945557,
6.585639953613281,
2.6270499229431152
],
[
0.8723499774932861,
5.944159984588623,
3.744719982147217
],
[
3.783440113067627,
1.053629994392395,
1.5897799730300903
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5575573470730661340014535048114434135056122671975899861008876622434813077665414256971940315572031238145113105201519755013822212825375159244404223540609213 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.08738253190466695,
0.16065396402970658,
-0.29200682836306713
],
[
0.5945921834527551,
-0.2934613985799994,
-0.7253430011091089
],
[
-1.6957036001616388,
1.9158295712242852,
1.822341525337726
],
[
-1.180266060523134,
1.2623289309329424,
-1.1963221536052822
],
[
-0.11687366563214269,
0.3055479933099593,
-0.2871540863934093
],
[
1.8757224488067166,
0.6777714820023235,
0.35511313540656897
],
[
-0.13614881284964242,
0.09729832410396513,
-0.12704510740285763
],
[
1.8032254593236787,
3.8262838290043897,
1.1843153131513846
],
[
2.1373434936133613,
-1.3615944220638778,
-1.3120683761901817
],
[
0.09178525378024188,
0.05025605400979291,
-0.02300793652039909
],
[
2.0821314066727883,
-1.3071528569524773,
2.392288110839393
],
[
-0.7685123290365204,
0.009194366310718849,
0.17812233625020737
],
[
2.246173977597396,
0.11729134602746173,
-2.2994865390983423
],
[
0.47715892139654015,
0.11696696182437961,
1.308514186544438
],
[
-0.24907749061660964,
-0.40728845629978566,
0.7476821478451656
],
[
-0.967495075214736,
-0.02895355190971389,
-0.032612654035661215
],
[
-0.5792031625669866,
-0.0070538865154594,
-0.018372973380570826
],
[
0.6445107839667623,
2.241789743044584,
-1.557683568000083
],
[
-0.9142732661003887,
-2.153857000093014,
-2.701846720412405
],
[
0.2071923073614163,
-0.9511738779441121,
-0.31458799019254785
],
[
0.3762605341667764,
-0.3704386948228292,
0.23485853356852976
],
[
-0.2202784060119426,
0.6048519734799114,
0.30256498736489856
],
[
-0.2570706804839914,
-6.668931020954426,
3.244847820050896
],
[
0.005890079465184467,
9.400247631204387,
-3.389353187083807
],
[
-0.7242671478859741,
-0.5558381035715672,
-0.8870612089275942
],
[
-2.2757987081141793,
-1.221765760162155,
0.8415850056794234
],
[
-1.0016098021902033,
-3.2603938174400056,
0.2083424567821191
],
[
-0.32177989967661297,
-0.7633545504715207,
1.6904268600288768
],
[
-0.5093824158467893,
-1.1074814955323669,
-2.0028980834519277
],
[
-1.2226933013124148,
-0.9853059362256587,
1.6566753554516294
],
[
0.6637470557821635,
0.007268487026742612,
1.313764249100969
],
[
0.022080390657255672,
0.6504669277869103,
-0.31459143787162663
]
]
| null | [
[
-5.360350190859268,
-0.1921184413750381,
1.1459286361855263
],
[
-0.1921184413750381,
6.672900530488818,
-7.7850652446786235
],
[
1.1459286361855263,
-7.7850652446786235,
-6.184755696609393
]
]
| true | null | null | -104.591323 | null | 2.189992 | 9.992618 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:05:34 | 599530454561275077369742401545448912916785666435319425656455310708239511443909946669760773262646935330060535523924532914826446903622890706931400739674979 | PO_5995304545612750773697424 | null | null | null | [
"data.004_set.000_17"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9330733927665628321901562950928511803870413622773923303528311138377468539832502933521710113076618853143546044347377403954067768940389898485535230020680324 | CO_9330733927665628321901562 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
10.66450023651123
]
]
| [
[
2.03262996673584,
0.005109999794512987,
9.488289833068848
],
[
2.0308499336242676,
2.0386600494384766,
4.195250034332275
],
[
2.03341007232666,
2.0319299697875977,
7.726729869842529
],
[
0.0014199999859556556,
2.0329699516296387,
9.490779876708984
],
[
2.03587007522583,
0.011049999855458736,
5.961550235748291
],
[
2.030980110168457,
2.0266799926757812,
0.6787899732589722
],
[
4.058110237121582,
2.035449981689453,
5.967299938201904
],
[
0.002580000087618828,
2.0283000469207764,
2.4343700408935547
],
[
0.0008200000156648457,
4.058310031890869,
0.672540009021759
],
[
4.06072998046875,
4.061550140380859,
4.1975297927856445
],
[
0.0037400000728666782,
4.0609002113342285,
7.731060028076172
],
[
2.033869981765747,
4.064089775085449,
2.44281005859375
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3480369241519161267680509106178050548777905459662703824599739319726200051434857477241794140077559161720181104685949797546746396730895706056080016493131342 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.03369706987162799,
-0.08706273150620174,
0.8406955199427252
],
[
-0.03062713375444519,
-0.0403093729545379,
0.12008264623420078
],
[
-0.0361885540596539,
0.09005627129476348,
0.04168701806241473
],
[
-0.02473643886076912,
-0.034177200792562375,
0.8052946322332003
],
[
-0.08771769469664639,
-0.10367569154084628,
0.013210312543506799
],
[
0.04747913769492129,
0.06666944917232116,
-0.847188660935598
],
[
0.11431195999774654,
-0.045203789988975736,
-0.07832388975832849
],
[
-0.047191514159935354,
-0.01045690401020582,
-0.027225847721167516
],
[
-0.01417742075703417,
0.033761150907836365,
-0.758001773160649
],
[
0.09298627988896696,
0.06222209240466307,
0.08322887862171849
],
[
-0.0197052439060671,
0.06153923467607938,
-0.029277939987956338
],
[
-0.028128450503111822,
0.006637475573859895,
-0.16418086440910018
]
]
| null | [
[
43.41238529611244,
0.0028377404064745225,
-0.005142246845992548
],
[
0.0028377404064745225,
43.41471489867973,
-0.03999496500643597
],
[
-0.005142246845992548,
-0.03999496500643597,
47.92163173681993
]
]
| true | null | null | -43.089144 | null | 0.351083 | 0.851133 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:02:57 | 5736353066140803514824029610483893019552852690743926542332856879608627566031854725313454323552863023232427332506407154734814753212002613444133533657310657 | PO_5736353066140803514824029 | null | null | null | [
"data.024_set.000_82"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 933582215332388682408051702923896983286125977836575428733395837520238536837151847964651425437308989967728116564616980907615271270004527579605007061590467 | CO_9335822153323886824080517 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
10.66450023651123
]
]
| [
[
2.03262996673584,
0.005109999794512987,
9.488289833068848
],
[
2.0308499336242676,
2.0386600494384766,
4.195250034332275
],
[
2.03341007232666,
2.0319299697875977,
7.726729869842529
],
[
0.0014199999859556556,
2.0329699516296387,
9.490779876708984
],
[
2.03587007522583,
0.011049999855458736,
5.961550235748291
],
[
2.030980110168457,
2.0266799926757812,
0.6787899732589722
],
[
4.058110237121582,
2.035449981689453,
5.967299938201904
],
[
0.002580000087618828,
2.0283000469207764,
2.4343700408935547
],
[
0.0008200000156648457,
4.058310031890869,
0.672540009021759
],
[
4.06072998046875,
4.061550140380859,
4.1975297927856445
],
[
0.0037400000728666782,
4.0609002113342285,
7.731060028076172
],
[
2.033869981765747,
4.064089775085449,
2.44281005859375
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3480369241519161267680509106178050548777905459662703824599739319726200051434857477241794140077559161720181104685949797546746396730895706056080016493131342 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.03452000021934509,
-0.0917700007557869,
0.8428040146827698
],
[
-0.030690999701619148,
-0.04464700073003769,
0.11548300087451935
],
[
-0.036288000643253326,
0.09149599820375443,
0.03036700002849102
],
[
-0.025536000728607178,
-0.03491700068116188,
0.8078629970550537
],
[
-0.0918710008263588,
-0.11046600341796875,
0.017085999250411987
],
[
0.049254998564720154,
0.0693809986114502,
-0.8489840030670166
],
[
0.11994899809360504,
-0.04493900015950203,
-0.0738459974527359
],
[
-0.0493680015206337,
-0.008775000460445881,
-0.01650499925017357
],
[
-0.014689000323414803,
0.036674998700618744,
-0.7605649828910828
],
[
0.0958470031619072,
0.06649299710988998,
0.07871700078248978
],
[
-0.022167999297380447,
0.06559299677610397,
-0.04002600163221359
],
[
-0.028958000242710114,
0.005876000039279461,
-0.15239399671554565
]
]
| null | [
[
55.27254867553711,
0.002804732182994485,
-0.005143108777701855
],
[
0.002804732182994485,
55.27472686767578,
-0.040053773671388626
],
[
-0.005143108777701855,
-0.040053773671388626,
57.75888442993164
]
]
| true | null | null | -33.473103 | null | 0.352014 | 0.853237 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:02:57 | 1639088068648374094699448708756858583977939449528733023211776425611943449239112631889189474748550321489318522089199871718802213184012653426776907128471523 | PO_1639088068648374094699448 | null | null | null | [
"data.024_set.000_82"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 933582215332388682408051702923896983286125977836575428733395837520238536837151847964651425437308989967728116564616980907615271270004527579605007061590467 | CO_9335822153323886824080517 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
4.860876083374023,
0,
0
],
[
2.441192865371704,
4.106982707977295,
0
],
[
-0.17556250095367432,
-0.026607075706124306,
8.017621040344238
]
]
| [
[
3.6036601066589355,
0.6728799939155579,
2.0090699195861816
],
[
2.3122498989105225,
2.7184700965881348,
6.0094499588012695
],
[
5.988920211791992,
2.0416500568389893,
4.007130146026611
],
[
-0.07919000089168549,
-0.012520000338554382,
4.01639986038208
],
[
3.479680061340332,
2.028480052947998,
8.014030456542969
],
[
2.3436100482940674,
-0.012880000285804272,
4.0104899406433105
],
[
1.0790899991989136,
0.6678100228309631,
6.003439903259277
],
[
2.442470073699951,
4.106150150299072,
0.0025100000202655792
],
[
4.87060022354126,
4.104979991912842,
0.0016400000313296914
],
[
1.1696499586105347,
0.6826000213623047,
2.008960008621216
],
[
3.5072200298309326,
0.6605600118637085,
6.011750221252441
],
[
5.90123987197876,
2.024549961090088,
8.016380310058594
],
[
2.391540050506592,
2.7292799949645996,
2.008280038833618
],
[
4.824269771575928,
2.7185699939727783,
2.003190040588379
],
[
4.73898983001709,
2.717360019683838,
6.019909858703613
],
[
3.562419891357422,
2.0415799617767334,
4.011469841003418
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9740580531534393462986402784986231983207041077431491081687744004486212225840097904645255638820082235209161155980999585939457129173094886170291477844043308 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.38789884910252104,
-0.3406361796043955,
-0.1497114867280791
],
[
-0.37101787713724727,
-0.2975192943848738,
0.35426407541092897
],
[
0.3214092663145823,
0.539731279441793,
0.20089786060038445
],
[
-0.618127747234372,
0.13863937751242178,
-0.5147487719124386
],
[
-0.5868956546412045,
-0.09098220632889474,
0.2892942022778557
],
[
0.23683598349080395,
0.16162193648517564,
-0.27771071373679607
],
[
0.24980933079439982,
-0.30148386379118564,
0.773920752193683
],
[
-0.13690780640312533,
0.0712809068142558,
-0.16006189579796634
],
[
0.05961568225567087,
0.6924610950596143,
0.13228885233722415
],
[
0.4492813724628039,
-1.1043166227391368,
-0.22293542890531354
],
[
0.276162624376594,
-0.13290044055228598,
0.24867992449648574
],
[
0.7247910983759536,
0.2344276470122164,
-0.0034228704267955405
],
[
0.3101030363072214,
-0.13705406106343399,
-0.24739574321045313
],
[
-0.43664727475638465,
0.7394115111896075,
0.026984530097178026
],
[
-0.17131792227729692,
-0.20576324418156866,
-0.39569747012399437
],
[
0.08087573748191888,
0.032971164106249014,
-0.05466582231212599
]
]
| null | [
[
392.36159042981416,
-1.3667556759351178,
5.8412480298322675
],
[
-1.3667556759351178,
411.74957491832214,
0.842665891907317
],
[
5.8412480298322675,
0.842665891907317,
390.66768497239383
]
]
| true | null | null | 18.834656 | null | 0.605766 | 1.212876 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:02:08 | 10578222197698053496684963805840974385236243521119726321056304906876803068681675851834491519339262492138394044816793653956517696787852259146541699120739435 | PO_1057822219769805349668496 | null | null | null | [
"deepmd_set.000_42"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9345404537092694256937073909601865575671479581927344819204601165541371124165618944754826141503150718916683568544022532560955369719400154574584778589385481 | CO_9345404537092694256937073 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
4.860876083374023,
0,
0
],
[
2.441192865371704,
4.106982707977295,
0
],
[
-0.17556250095367432,
-0.026607075706124306,
8.017621040344238
]
]
| [
[
3.6036601066589355,
0.6728799939155579,
2.0090699195861816
],
[
2.3122498989105225,
2.7184700965881348,
6.0094499588012695
],
[
5.988920211791992,
2.0416500568389893,
4.007130146026611
],
[
-0.07919000089168549,
-0.012520000338554382,
4.01639986038208
],
[
3.479680061340332,
2.028480052947998,
8.014030456542969
],
[
2.3436100482940674,
-0.012880000285804272,
4.0104899406433105
],
[
1.0790899991989136,
0.6678100228309631,
6.003439903259277
],
[
2.442470073699951,
4.106150150299072,
0.0025100000202655792
],
[
4.87060022354126,
4.104979991912842,
0.0016400000313296914
],
[
1.1696499586105347,
0.6826000213623047,
2.008960008621216
],
[
3.5072200298309326,
0.6605600118637085,
6.011750221252441
],
[
5.90123987197876,
2.024549961090088,
8.016380310058594
],
[
2.391540050506592,
2.7292799949645996,
2.008280038833618
],
[
4.824269771575928,
2.7185699939727783,
2.003190040588379
],
[
4.73898983001709,
2.717360019683838,
6.019909858703613
],
[
3.562419891357422,
2.0415799617767334,
4.011469841003418
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9740580531534393462986402784986231983207041077431491081687744004486212225840097904645255638820082235209161155980999585939457129173094886170291477844043308 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.3887909948825836,
-0.35684698820114136,
-0.15032899379730225
],
[
-0.3757460117340088,
-0.3143540024757385,
0.35575300455093384
],
[
0.3271610140800476,
0.5569080114364624,
0.20026299357414246
],
[
-0.6200670003890991,
0.15695500373840332,
-0.5179640054702759
],
[
-0.5848249793052673,
-0.07668600231409073,
0.2909559905529022
],
[
0.237404003739357,
0.17796200513839722,
-0.2783829867839813
],
[
0.24954800307750702,
-0.31996700167655945,
0.7779449820518494
],
[
-0.13615700602531433,
0.08943299949169159,
-0.16187900304794312
],
[
0.06084899976849556,
0.7093549966812134,
0.1324400007724762
],
[
0.447147011756897,
-1.124711036682129,
-0.22253000736236572
],
[
0.27849099040031433,
-0.1481740027666092,
0.2511860132217407
],
[
0.7297719717025757,
0.2526189982891083,
-0.002993999980390072
],
[
0.3081589937210083,
-0.1539749950170517,
-0.24832600355148315
],
[
-0.4406279921531677,
0.7261350154876709,
0.02509400062263012
],
[
-0.17682600021362305,
-0.22236299514770508,
-0.39660999178886414
],
[
0.08457999676465988,
0.04759899899363518,
-0.054641999304294586
]
]
| null | [
[
418.15838623046875,
-1.3736263513565063,
5.841136932373047
],
[
-1.3736263513565063,
437.8927001953125,
0.8464255332946777
],
[
5.841136932373047,
0.8464255332946777,
415.39312744140625
]
]
| true | null | null | 39.620956 | null | 0.614313 | 1.230624 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:02:08 | 344435512496400731638195750161856619644101639249316137006703680932038618049912272584727166025174744444848097301235776629580163467839187144361729847807927 | PO_3444355124964007316381957 | null | null | null | [
"deepmd_set.000_42"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9345404537092694256937073909601865575671479581927344819204601165541371124165618944754826141503150718916683568544022532560955369719400154574584778589385481 | CO_9345404537092694256937073 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.370791912078857,
0,
0
],
[
0.11566594988107681,
4.382413864135742,
0
],
[
-0.006737988907843828,
-0.4203633964061737,
18.13083839416504
]
]
| [
[
0.22702999413013458,
1.972409963607788,
2.2453598976135254
],
[
4.203710079193115,
2.207170009613037,
10.633299827575684
],
[
4.162049770355225,
0.13075999915599823,
8.700429916381836
],
[
2.0871999263763428,
0.3903000056743622,
10.590299606323242
],
[
2.404979944229126,
1.6626700162887573,
0.37018001079559326
],
[
2.2610599994659424,
4.222489833831787,
6.681879997253418
],
[
0.22735999524593353,
4.164730072021484,
4.42356014251709
],
[
2.223629951477051,
2.341749906539917,
8.574689865112305
],
[
0.2653299868106842,
4.175250053405762,
0.21267999708652496
],
[
2.2676498889923096,
1.867110013961792,
4.443399906158447
],
[
2.2320199012756348,
3.8947598934173584,
2.4219300746917725
],
[
0.07900000363588333,
2.1440200805664062,
6.631659984588623
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5193644889229357239547101736615074763392156447295448646500889950948005668792867982022047082341058461417951185183538602865217157333830411682026992976627499 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.4238480031490326,
-0.19175800681114197,
0.0704369992017746
],
[
0.3487969934940338,
0.39503398537635803,
-0.2872830033302307
],
[
0.5555009841918945,
-0.4378319978713989,
-0.10797599703073502
],
[
-0.41876301169395447,
-0.35576000809669495,
-0.18785299360752106
],
[
-0.002933999989181757,
0.013601000420749187,
0.4576990008354187
],
[
-0.0927719995379448,
0.6380069851875305,
-0.8983640074729919
],
[
-0.30330801010131836,
0.0704760029911995,
0.21668000519275665
],
[
-0.37004199624061584,
-0.176815003156662,
0.39134401082992554
],
[
-0.003034000052139163,
-0.07582999765872955,
0.6687330007553101
],
[
0.15958799421787262,
-0.14405499398708344,
0.2506830096244812
],
[
0.5790259838104248,
0.3064050078392029,
-0.15404200553894043
],
[
-0.028209999203681946,
-0.04147399961948395,
-0.420058012008667
]
]
| null | [
[
-13.724459648132324,
1.0511280298233032,
-0.05138101428747177
],
[
1.0511280298233032,
-13.346965789794922,
-0.9258423447608948
],
[
-0.05138101428747177,
-0.9258423447608948,
-9.216209411621094
]
]
| true | null | null | -35.178146 | null | 0.581342 | 1.105766 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:31:23 | 794571200527194997986390544143418257205736726226759437138062056952677731660087552905060250831095775105055788370272221752088301825464130004924190055393913 | PO_7945712005271949979863905 | null | null | null | [
"data.027_set.000_6"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9349359750449578694883904921947278493561509958512515244169448582433407897040161824768050249866695728132116115684037994792455429145757562861886319138062390 | CO_9349359750449578694883904 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.370791912078857,
0,
0
],
[
0.11566594988107681,
4.382413864135742,
0
],
[
-0.006737988907843828,
-0.4203633964061737,
18.13083839416504
]
]
| [
[
0.22702999413013458,
1.972409963607788,
2.2453598976135254
],
[
4.203710079193115,
2.207170009613037,
10.633299827575684
],
[
4.162049770355225,
0.13075999915599823,
8.700429916381836
],
[
2.0871999263763428,
0.3903000056743622,
10.590299606323242
],
[
2.404979944229126,
1.6626700162887573,
0.37018001079559326
],
[
2.2610599994659424,
4.222489833831787,
6.681879997253418
],
[
0.22735999524593353,
4.164730072021484,
4.42356014251709
],
[
2.223629951477051,
2.341749906539917,
8.574689865112305
],
[
0.2653299868106842,
4.175250053405762,
0.21267999708652496
],
[
2.2676498889923096,
1.867110013961792,
4.443399906158447
],
[
2.2320199012756348,
3.8947598934173584,
2.4219300746917725
],
[
0.07900000363588333,
2.1440200805664062,
6.631659984588623
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5193644889229357239547101736615074763392156447295448646500889950948005668792867982022047082341058461417951185183538602865217157333830411682026992976627499 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.38527964591910374,
-0.13574695275533558,
0.13118725847430296
],
[
0.3266593829774743,
0.3253949533026117,
-0.34415457725042875
],
[
0.4639226652109779,
-0.39336220290469914,
-0.20638929976065856
],
[
-0.41499222084597037,
-0.2608963282456138,
-0.2603952306790666
],
[
0.02712678269248027,
-0.06821134571092981,
0.5260618019141716
],
[
-0.10071429948527923,
0.5712047033682472,
-0.8199845980355136
],
[
-0.2497357472040715,
0.09144769583771288,
0.20157146090014552
],
[
-0.30559265694414595,
-0.14173427157983365,
0.20569150052451496
],
[
0.003777021850175647,
0.0005717772882854466,
0.6678951430608121
],
[
0.14508150763819158,
-0.19079678099307654,
0.24624327990064485
],
[
0.49180005260079734,
0.21988701546540018,
0.02418842738855989
],
[
-0.0020519068251641133,
-0.0177592884589163,
-0.37191515898690053
]
]
| null | [
[
-17.34209801376874,
1.1002564264527706,
-0.31014628843261965
],
[
1.1002564264527706,
-16.80359885619658,
-0.4757998485750874
],
[
-0.31014628843261965,
-0.4757998485750874,
-12.17301686377092
]
]
| true | null | null | -41.077722 | null | 0.532405 | 1.004387 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:31:23 | 6161021652282000826951658857108015378318498495375042822189416289058511383879954153421735870019856526709521124702985142077723021849608363412053707282003049 | PO_6161021652282000826951658 | null | null | null | [
"data.027_set.000_6"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9349359750449578694883904921947278493561509958512515244169448582433407897040161824768050249866695728132116115684037994792455429145757562861886319138062390 | CO_9349359750449578694883904 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
8.020597457885742,
0,
0
],
[
0.1168736070394516,
8.121822357177734,
0
],
[
-0.02098243497312069,
-0.16311904788017273,
7.772117614746094
]
]
| [
[
2.0094499588012695,
1.8859000205993652,
5.833409786224365
],
[
2.07027006149292,
6.057119846343994,
1.9571800231933594
],
[
6.115200042724609,
6.080470085144043,
1.9338200092315674
],
[
2.0302200317382812,
1.9545799493789673,
1.9146000146865845
],
[
4.0390801429748535,
3.8851099014282227,
7.737269878387451
],
[
8.04934024810791,
3.898699998855591,
7.739200115203857
],
[
6.0726799964904785,
2.0264101028442383,
2.004509925842285
],
[
4.048089981079102,
3.967319965362549,
3.853879928588867
],
[
6.066199779510498,
5.968679904937744,
5.820370197296143
],
[
0.1326799988746643,
8.038999557495117,
3.889470100402832
],
[
4.117189884185791,
8.016900062561035,
3.8954501152038574
],
[
0.040449999272823334,
0.0007699999841861427,
0.0010400000028312206
],
[
6.008120059967041,
1.9218300580978394,
5.846380233764648
],
[
2.0608699321746826,
5.980269908905029,
5.847929954528809
],
[
0.059620000422000885,
3.991610050201416,
3.910059928894043
],
[
4.003499984741211,
-0.15473000705242157,
7.748819828033447
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11051456726652746452465363619212839005317348628497677641499467597385256623124307700214885410161857283062183482957773980185888884011144734500029686019158927 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.018810857961381808,
-0.0324607430618738,
0.02518741619343046
],
[
-0.031078707797544868,
0.026388344786700928,
0.03485238269318207
],
[
0.015339963781040269,
0.04198787310528547,
0.005605244747401793
],
[
-0.0023347058808067273,
-0.05604901312277033,
-0.03358851262443844
],
[
-0.001371258374720783,
-0.03068005994119964,
-0.0634513993910091
],
[
-0.012048499591818855,
0.001261424127287086,
-0.049649982168563894
],
[
0.026181364983029698,
0.05706847251752359,
0.08399813376673343
],
[
0.011441006043977589,
-0.027544218638242624,
-0.04205838377540806
],
[
-0.03033074880987726,
0.0054714006049167,
0.006221405788890927
],
[
0.04714810151099225,
-0.008214772996880856,
-0.015673495304703494
],
[
0.003917177257431414,
-0.035208405087484525,
0.01794046108254454
],
[
0.08990685762192627,
-0.007893692232506086,
0.010963118394388677
],
[
-0.03548614671814866,
0.0376783755465477,
0.035213525699046413
],
[
-0.04348694599944583,
0.01881731450889545,
0.014997594114349094
],
[
-0.010004409170834817,
0.007854552126462539,
0.02089586695760832
],
[
-0.008701187007916448,
0.0016951447305618122,
-0.05091337811522374
]
]
| null | [
[
-46.35364754417133,
0.6023491545098746,
-0.04434058364150782
],
[
0.6023491545098746,
-46.14974259079422,
-0.7561604653688561
],
[
-0.04434058364150782,
-0.7561604653688561,
-46.67222357463778
]
]
| true | null | null | -40.984907 | null | 0.05551 | 0.104871 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:35:29 | 1514553673566760026924963117115783270120979800496090856732349354597719183422831432424801085798444036140965583790342678119639458733085588800526889909265290 | PO_1514553673566760026924963 | null | null | null | [
"deepmd_set.000_776"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9356692105637375019211750495313199379849035522249454385085009584267474757887508883190504129809542304607686581765026213106254628205370262283557805560518988 | CO_9356692105637375019211750 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
8.020597457885742,
0,
0
],
[
0.1168736070394516,
8.121822357177734,
0
],
[
-0.02098243497312069,
-0.16311904788017273,
7.772117614746094
]
]
| [
[
2.0094499588012695,
1.8859000205993652,
5.833409786224365
],
[
2.07027006149292,
6.057119846343994,
1.9571800231933594
],
[
6.115200042724609,
6.080470085144043,
1.9338200092315674
],
[
2.0302200317382812,
1.9545799493789673,
1.9146000146865845
],
[
4.0390801429748535,
3.8851099014282227,
7.737269878387451
],
[
8.04934024810791,
3.898699998855591,
7.739200115203857
],
[
6.0726799964904785,
2.0264101028442383,
2.004509925842285
],
[
4.048089981079102,
3.967319965362549,
3.853879928588867
],
[
6.066199779510498,
5.968679904937744,
5.820370197296143
],
[
0.1326799988746643,
8.038999557495117,
3.889470100402832
],
[
4.117189884185791,
8.016900062561035,
3.8954501152038574
],
[
0.040449999272823334,
0.0007699999841861427,
0.0010400000028312206
],
[
6.008120059967041,
1.9218300580978394,
5.846380233764648
],
[
2.0608699321746826,
5.980269908905029,
5.847929954528809
],
[
0.059620000422000885,
3.991610050201416,
3.910059928894043
],
[
4.003499984741211,
-0.15473000705242157,
7.748819828033447
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11051456726652746452465363619212839005317348628497677641499467597385256623124307700214885410161857283062183482957773980185888884011144734500029686019158927 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.02537200041115284,
-0.04161500185728073,
0.042284999042749405
],
[
-0.04280700162053108,
0.03031500056385994,
0.05007899925112724
],
[
0.021585000678896904,
0.057422999292612076,
0.005890999920666218
],
[
-0.0018749999580904841,
-0.07226099818944931,
-0.04800000041723251
],
[
-0.0028329999186098576,
-0.03543499857187271,
-0.08669400215148926
],
[
-0.017626000568270683,
0.0038330000825226307,
-0.07288099825382233
],
[
0.037762001156806946,
0.07581699639558792,
0.11800599843263626
],
[
0.021011000499129295,
-0.03560600057244301,
-0.051575999706983566
],
[
-0.04188700020313263,
-0.00004199999966658652,
0.0061690001748502254
],
[
0.06070899963378906,
-0.008318999782204628,
-0.027563000097870827
],
[
0.004098000004887581,
-0.0476670004427433,
0.030066000297665596
],
[
0.12133800238370895,
-0.011074000038206577,
0.018557000905275345
],
[
-0.0499349981546402,
0.048523999750614166,
0.04026399925351143
],
[
-0.05481699854135513,
0.022026000544428825,
0.02084299921989441
],
[
-0.015953000634908676,
0.010840999893844128,
0.032715000212192535
],
[
-0.013117000460624695,
0.0034119999036192894,
-0.07762099802494049
]
]
| null | [
[
-42.961631774902344,
0.8309450149536133,
-0.10725408047437668
],
[
0.8309450149536133,
-42.86935043334961,
-1.0382388830184937
],
[
-0.10725408047437668,
-1.0382388830184937,
-43.41597366333008
]
]
| true | null | null | -32.458549 | null | 0.07592 | 0.145257 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:35:29 | 13141925500705929498517047155477474464062690005977487424201786268483379337462288588368561835862744371904537147344750522321154136706036397142120283385512976 | PO_1314192550070592949851704 | null | null | null | [
"deepmd_set.000_776"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9356692105637375019211750495313199379849035522249454385085009584267474757887508883190504129809542304607686581765026213106254628205370262283557805560518988 | CO_9356692105637375019211750 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
10.66450023651123
]
]
| [
[
2.033859968185425,
0.004389999900013208,
9.52556037902832
],
[
2.030319929122925,
2.0301198959350586,
4.1518402099609375
],
[
2.040220022201538,
2.0367000102996826,
7.788340091705322
],
[
4.064599990844727,
2.0309898853302,
9.524080276489258
],
[
2.028520107269287,
4.059750080108643,
6.011199951171875
],
[
2.0286099910736084,
2.0323400497436523,
0.6390299797058105
],
[
4.0584001541137695,
2.0264298915863037,
6.007689952850342
],
[
0.0015699999639764428,
2.0353200435638428,
2.3747200965881348
],
[
4.062150001525879,
4.059929847717285,
0.6386200189590454
],
[
4.063940048217773,
4.064589977264404,
4.160459995269775
],
[
0.0076299998909235,
0.009449999779462814,
7.788440227508545
],
[
2.03518009185791,
4.0649800300598145,
2.3770198822021484
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4444546105790481455558562802878343788236196845056928873259477115798529943377267197875486679938621508409793533791205890392916925231481415174855989664659791 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.008558350513620791,
-0.05074089402050691,
0.3946154535928654
],
[
0.0015250676442300555,
0.005665614402319332,
0.730421125725303
],
[
-0.11797054340418447,
-0.0065915218869838635,
-0.47228998424084206
],
[
0.03845354810801456,
0.07665536329549762,
0.41630625684057854
],
[
0.05360046659790808,
0.039387330663985406,
-0.7110267155038753
],
[
0.04659885098293961,
0.001968121396309852,
-0.4023110371692065
],
[
0.09387484281024662,
0.10747827553064154,
-0.6682249279022903
],
[
-0.04527669003854009,
-0.07678747214657178,
0.49672830337394164
],
[
0.048081794650332806,
0.07902431583594803,
-0.3919736606043362
],
[
0.00476527053960279,
-0.013390053418454843,
0.6152713127306422
],
[
-0.08205691643908204,
-0.16922084912915758,
-0.47016506336460656
],
[
-0.05015304614842557,
0.0065517629577152665,
0.462647923242868
]
]
| null | [
[
43.52023951241088,
-0.007599132509775948,
-0.008487717510676486
],
[
-0.007599132509775948,
43.520793337003965,
-0.01075813262471515
],
[
-0.008487717510676486,
-0.01075813262471515,
47.98209872342408
]
]
| true | null | null | -43.060023 | null | 0.528113 | 0.730445 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:40 | 11779402319637885097821059936731840930195278329581524752305908101159467137881295783899976868840327160090454902435211128348771621591040441297197804682771876 | PO_1177940231963788509782105 | null | null | null | [
"data.024_set.000_11"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9360116448376140819931061627812391267290714234604740406809135957979739541885967999947925443360704160274576969711551994844438470422026684663773196468495121 | CO_9360116448376140819931061 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
10.66450023651123
]
]
| [
[
2.033859968185425,
0.004389999900013208,
9.52556037902832
],
[
2.030319929122925,
2.0301198959350586,
4.1518402099609375
],
[
2.040220022201538,
2.0367000102996826,
7.788340091705322
],
[
4.064599990844727,
2.0309898853302,
9.524080276489258
],
[
2.028520107269287,
4.059750080108643,
6.011199951171875
],
[
2.0286099910736084,
2.0323400497436523,
0.6390299797058105
],
[
4.0584001541137695,
2.0264298915863037,
6.007689952850342
],
[
0.0015699999639764428,
2.0353200435638428,
2.3747200965881348
],
[
4.062150001525879,
4.059929847717285,
0.6386200189590454
],
[
4.063940048217773,
4.064589977264404,
4.160459995269775
],
[
0.0076299998909235,
0.009449999779462814,
7.788440227508545
],
[
2.03518009185791,
4.0649800300598145,
2.3770198822021484
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4444546105790481455558562802878343788236196845056928873259477115798529943377267197875486679938621508409793533791205890392916925231481415174855989664659791 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.008251000195741653,
-0.05358299985527992,
0.3960449993610382
],
[
0.0020749999675899744,
0.006399999838322401,
0.7258269786834717
],
[
-0.12245400249958038,
-0.007814000360667706,
-0.4638749957084656
],
[
0.03969300165772438,
0.07947999984025955,
0.41970598697662354
],
[
0.05592399835586548,
0.04249899834394455,
-0.706341028213501
],
[
0.049199000000953674,
0.001474000047892332,
-0.4036239981651306
],
[
0.09858699887990952,
0.11152900010347366,
-0.6616529822349548
],
[
-0.046762000769376755,
-0.07964500039815903,
0.4904879927635193
],
[
0.049828000366687775,
0.08324900269508362,
-0.3957189917564392
],
[
0.004443000070750713,
-0.014494000002741814,
0.6089640259742737
],
[
-0.08625900000333786,
-0.17568300664424896,
-0.46432098746299744
],
[
-0.05252400040626526,
0.006587999872863293,
0.4545019865036011
]
]
| null | [
[
55.38187026977539,
-0.007742160465568304,
-0.008175519295036793
],
[
-0.007742160465568304,
55.38238525390625,
-0.010471000336110592
],
[
-0.008175519295036793,
-0.010471000336110592,
57.831321716308594
]
]
| true | null | null | -33.444698 | null | 0.525518 | 0.725858 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:40 | 5682128132304970765955088104099083178519593994241846970646307812424351694893170488963849391656830945414836118914892128051694704259795423733982296098405495 | PO_5682128132304970765955088 | null | null | null | [
"data.024_set.000_11"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9360116448376140819931061627812391267290714234604740406809135957979739541885967999947925443360704160274576969711551994844438470422026684663773196468495121 | CO_9360116448376140819931061 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.091731548309326,
0,
0
],
[
0.060036011040210724,
4.2893290519714355,
0
],
[
0.42993518710136414,
0.3890607953071594,
16.773120880126953
]
]
| [
[
4.061530113220215,
0.1457500010728836,
6.024940013885498
],
[
3.337790012359619,
0.5649200081825256,
0.3487200140953064
],
[
0.8033699989318848,
0.12574000656604767,
3.206470012664795
],
[
4.598800182342529,
3.8856201171875,
9.315500259399414
],
[
3.225209951400757,
2.2278900146484375,
7.592710018157959
],
[
0.9162600040435791,
4.246870040893555,
5.94989013671875
],
[
1.9714000225067139,
2.3079299926757812,
1.883739948272705
],
[
4.7888898849487305,
2.849910020828247,
1.362529993057251
],
[
5.7669901847839355,
1.6386799812316895,
10.074299812316895
],
[
3.7996199131011963,
0.3238300085067749,
3.1385200023651123
],
[
2.065380096435547,
2.222670078277588,
4.921579837799072
],
[
5.726349830627441,
1.7269099950790405,
7.479440212249756
],
[
5.2706499099731445,
2.436300039291382,
4.516349792480469
],
[
2.708750009536743,
2.4034900665283203,
10.621199607849121
],
[
1.7586100101470947,
4.437719821929932,
8.602160453796387
],
[
0.5335699915885925,
0.4575299918651581,
0.26260998845100403
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12318193238486059229892242577037491150247942959165950931501455835934418249199816035165724830547949826055050314717902524083732148616127334717006254228389332 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.6288033807629868,
-0.3330220927746001,
-0.6738281754585689
],
[
-0.06632705896829383,
0.2516121355520411,
-0.27517649492772855
],
[
-0.42592367267811376,
0.22588736547822158,
-0.17306206593009427
],
[
-0.949562108184737,
-0.3849652163327481,
-0.5402784565822402
],
[
-1.9821169532061815,
0.5747028092593942,
-0.1974843201507226
],
[
-0.2258454903766821,
0.2779129935472419,
0.627448661877829
],
[
-0.20428484748031092,
0.3441418623137843,
0.1117349116500363
],
[
0.986433109107473,
-1.1268920415160675,
-0.20642151665615394
],
[
1.683867470384831,
0.9159872557553095,
1.7286869878616304
],
[
-0.07817182581549599,
0.5398481059077386,
0.8619869284258426
],
[
1.2232929954343947,
-1.0229971081464808,
-0.886890846386767
],
[
1.6097838939445672,
0.7504945229988318,
-0.6620635619452341
],
[
-0.14569882019995437,
-0.4476842487178646,
-0.3255370010251627
],
[
-0.41935326715519555,
-0.20116260943021513,
-0.8417941202735436
],
[
-0.05512725244588961,
-0.30281934887459516,
0.6403421675729334
],
[
-0.32216379183787625,
-0.0610463221709452,
0.8123358961195636
]
]
| null | [
[
-7.898441403216782,
-2.865130356213003,
-0.3475711044830477
],
[
-2.865130356213003,
-2.011622008901319,
5.072042897593131
],
[
-0.3475711044830477,
5.072042897593131,
-2.491518618281935
]
]
| true | null | null | -53.892114 | null | 1.137148 | 2.58124 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:36:01 | 12703283824598170012630556016133291716785574799183313997408863002450746374683863036635328820607699311339942816833349838557961437711184850099710700835056725 | PO_1270328382459817001263055 | null | null | null | [
"data.034_set.000_48"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9364744409282850522825420166913838171999969042486569218028869312454989984021139510794564415332344910010181521267129303644910906305506088799330903863646156 | CO_9364744409282850522825420 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.091731548309326,
0,
0
],
[
0.060036011040210724,
4.2893290519714355,
0
],
[
0.42993518710136414,
0.3890607953071594,
16.773120880126953
]
]
| [
[
4.061530113220215,
0.1457500010728836,
6.024940013885498
],
[
3.337790012359619,
0.5649200081825256,
0.3487200140953064
],
[
0.8033699989318848,
0.12574000656604767,
3.206470012664795
],
[
4.598800182342529,
3.8856201171875,
9.315500259399414
],
[
3.225209951400757,
2.2278900146484375,
7.592710018157959
],
[
0.9162600040435791,
4.246870040893555,
5.94989013671875
],
[
1.9714000225067139,
2.3079299926757812,
1.883739948272705
],
[
4.7888898849487305,
2.849910020828247,
1.362529993057251
],
[
5.7669901847839355,
1.6386799812316895,
10.074299812316895
],
[
3.7996199131011963,
0.3238300085067749,
3.1385200023651123
],
[
2.065380096435547,
2.222670078277588,
4.921579837799072
],
[
5.726349830627441,
1.7269099950790405,
7.479440212249756
],
[
5.2706499099731445,
2.436300039291382,
4.516349792480469
],
[
2.708750009536743,
2.4034900665283203,
10.621199607849121
],
[
1.7586100101470947,
4.437719821929932,
8.602160453796387
],
[
0.5335699915885925,
0.4575299918651581,
0.26260998845100403
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12318193238486059229892242577037491150247942959165950931501455835934418249199816035165724830547949826055050314717902524083732148616127334717006254228389332 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.7546430230140686,
-0.3846609890460968,
-0.5747330188751221
],
[
-0.023645000532269478,
0.20943300426006317,
-0.352512001991272
],
[
-0.4861089885234833,
0.20622800290584564,
-0.24495500326156616
],
[
-0.9844449758529663,
-0.2954080104827881,
-0.562529981136322
],
[
-2.0220799446105957,
0.5608369708061218,
-0.04181800037622452
],
[
-0.20964400470256805,
0.27691900730133057,
0.654928982257843
],
[
-0.1665470004081726,
0.4673500061035156,
-0.07626999914646149
],
[
1.0961049795150757,
-1.2132469415664673,
-0.26932400465011597
],
[
1.6591269969940186,
0.9638190269470215,
1.8958699703216553
],
[
-0.16908100247383118,
0.5565249919891357,
0.7601749897003174
],
[
1.3467309474945068,
-1.0234630107879639,
-1.0140609741210938
],
[
1.6502820253372192,
0.8768259882926941,
-0.642454981803894
],
[
-0.11343099921941757,
-0.5464339852333069,
-0.2962369918823242
],
[
-0.38896000385284424,
-0.28811898827552795,
-0.861536979675293
],
[
-0.04794599860906601,
-0.2956390082836151,
0.8547660112380981
],
[
-0.3857150077819824,
-0.07096800208091736,
0.7706909775733948
]
]
| null | [
[
-2.470940113067627,
-2.8589160442352295,
-0.7062463164329529
],
[
-2.8589160442352295,
5.351876735687256,
5.685085773468018
],
[
-0.7062463164329529,
5.685085773468018,
2.1716949939727783
]
]
| true | null | null | -45.539253 | null | 1.198792 | 2.697401 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:36:01 | 7148438277450027929544286978122789923555586163111731037214879336655709256048536806958563236478348246659599326533761811339339777473680239619095411160934781 | PO_7148438277450027929544286 | null | null | null | [
"data.034_set.000_48"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9364744409282850522825420166913838171999969042486569218028869312454989984021139510794564415332344910010181521267129303644910906305506088799330903863646156 | CO_9364744409282850522825420 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.420286178588867,
0,
0
],
[
-0.16217297315597534,
8.529522895812988,
0
],
[
-0.018835246562957764,
0.17355933785438538,
8.193032264709473
]
]
| [
[
2.055299997329712,
2.220590114593506,
4.098080158233643
],
[
6.226260185241699,
4.307980060577393,
2.0445001125335693
],
[
6.144959926605225,
8.651610374450684,
6.147709846496582
],
[
4.213779926300049,
0.0004900000058114529,
0.00014000000373926014
],
[
6.262279987335205,
2.309159994125366,
8.187970161437988
],
[
2.019350051879883,
4.3966498374938965,
6.14339017868042
],
[
4.109399795532227,
4.358689785003662,
4.090060234069824
],
[
4.1242499351501465,
4.26593017578125,
0.00046999999904073775
],
[
4.171090126037598,
2.1758201122283936,
2.0528600215911865
],
[
4.153369903564453,
2.2577500343322754,
6.146870136260986
],
[
6.220419883728027,
4.397809982299805,
6.155839920043945
],
[
8.325200080871582,
4.348840236663818,
4.087530136108398
],
[
6.19173002243042,
6.481410026550293,
4.097089767456055
],
[
1.9296900033950806,
8.570659637451172,
2.0486199855804443
],
[
1.97160005569458,
6.478119850158691,
4.099289894104004
],
[
8.400690078735352,
0.18796999752521515,
8.192549705505371
],
[
2.0813100337982178,
0.1381399929523468,
6.138889789581299
],
[
8.313220024108887,
4.437320232391357,
8.190919876098633
],
[
6.197720050811768,
6.396460056304932,
0.00394000019878149
],
[
8.290410041809082,
6.436450004577637,
2.051300048828125
],
[
-0.04134000092744827,
2.175110101699829,
2.0383799076080322
],
[
1.9708600044250488,
6.558279991149902,
8.188790321350098
],
[
-0.13335999846458435,
6.5248799324035645,
6.141349792480469
],
[
6.138909816741943,
8.57040023803711,
2.052809953689575
],
[
-0.006020000204443932,
0.08769000321626663,
4.094550132751465
],
[
2.0182199478149414,
4.310959815979004,
2.0441501140594482
],
[
4.0657501220703125,
6.529109954833984,
6.150310039520264
],
[
4.210130214691162,
0.09158000349998474,
4.095640182495117
],
[
6.25901985168457,
2.2177300453186035,
4.098199844360352
],
[
4.077199935913086,
6.4425201416015625,
2.0529000759124756
],
[
-0.04667999967932701,
2.260999917984009,
6.147719860076904
],
[
2.06850004196167,
2.1360700130462646,
0.0039900001138448715
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11721912355025086421602117828279510550079984447466295546577284603435660238376155821504690556353896540629080760580126142489161391770223065989468997637174541 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.0029460000805556774,
0.012893999926745892,
-0.029631000012159348
],
[
-0.013918999582529068,
-0.00812199991196394,
0.021201999858021736
],
[
-0.014422999694943428,
0.013415000401437283,
-0.01310999970883131
],
[
-0.030532000586390495,
-0.003776000114157796,
0.0018560000462457538
],
[
-0.04519199952483177,
-0.02648399956524372,
0.01767599955201149
],
[
-0.05966100096702576,
-0.028464000672101974,
-0.004769999999552965
],
[
0.06646600365638733,
-0.024142000824213028,
0.04221099987626076
],
[
0.03777899965643883,
-0.019547000527381897,
0.014175999909639359
],
[
-0.02960200048983097,
-0.0001829999964684248,
-0.031741999089717865
],
[
0.021911000832915306,
0.021908000111579895,
-0.009445000439882278
],
[
-0.028258999809622765,
-0.009348999708890915,
-0.07813700288534164
],
[
-0.0005089999758638442,
-0.03788499906659126,
0.04784199967980385
],
[
-0.04899099841713905,
-0.013412999920547009,
0.02367899939417839
],
[
0.04188799858093262,
-0.009814999997615814,
-0.008081000298261642
],
[
0.006513999775052071,
0.0421999990940094,
-0.011938000097870827
],
[
0.00304200011305511,
-0.08493699878454208,
0.026636000722646713
],
[
0.04930499941110611,
-0.04742100089788437,
0.03716500103473663
],
[
0.046790000051259995,
0.020493000745773315,
-0.0034839999862015247
],
[
-0.014023000374436378,
0.020719999447464943,
-0.003576999995857477
],
[
0.023987000808119774,
0.03790400177240372,
-0.04680100083351135
],
[
-0.024651000276207924,
-0.0028689999599009752,
0.059654999524354935
],
[
-0.05812299996614456,
0.07701099663972855,
0.010685999877750874
],
[
0.007811000104993582,
0.007360000163316727,
0.027703000232577324
],
[
0.05251099914312363,
0.009926999919116497,
-0.02828199975192547
],
[
-0.030703000724315643,
0.010866999626159668,
-0.014322999864816666
],
[
-0.015619000419974327,
-0.02457300014793873,
0.010141000151634216
],
[
0.05413899943232536,
0.028144000098109245,
-0.039962999522686005
],
[
-0.05564400181174278,
-0.04026100039482117,
0.029208999127149582
],
[
0.050877999514341354,
0.030294999480247498,
0.021486999467015266
],
[
0.01809599995613098,
0.018806999549269676,
-0.01406800001859665
],
[
-0.029903000220656395,
0.039191000163555145,
-0.05076799914240837
],
[
0.021570000797510147,
-0.009901000186800957,
-0.0031969998963177204
]
]
| null | [
[
-11.123969078063965,
0.6335046291351318,
0.3660583794116974
],
[
0.6335046291351318,
-12.123774528503418,
-1.9249080419540405
],
[
0.3660583794116974,
-1.9249080419540405,
-9.583512306213379
]
]
| true | null | null | -102.855911 | null | 0.05276 | 0.097073 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:46:22 | 7857778486785413689119558333021771081675282443926404132467354633092492825398544718920216745409449012517254467024787388547378508353591152680763888494864441 | PO_7857778486785413689119558 | null | null | null | [
"deepmd_set.000_113"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9371853135911019645008119491081988612505010912012439598010159969889103423489654106179909407448461575264641169402917709156956726443944730373342208527266236 | CO_9371853135911019645008119 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.420286178588867,
0,
0
],
[
-0.16217297315597534,
8.529522895812988,
0
],
[
-0.018835246562957764,
0.17355933785438538,
8.193032264709473
]
]
| [
[
2.055299997329712,
2.220590114593506,
4.098080158233643
],
[
6.226260185241699,
4.307980060577393,
2.0445001125335693
],
[
6.144959926605225,
8.651610374450684,
6.147709846496582
],
[
4.213779926300049,
0.0004900000058114529,
0.00014000000373926014
],
[
6.262279987335205,
2.309159994125366,
8.187970161437988
],
[
2.019350051879883,
4.3966498374938965,
6.14339017868042
],
[
4.109399795532227,
4.358689785003662,
4.090060234069824
],
[
4.1242499351501465,
4.26593017578125,
0.00046999999904073775
],
[
4.171090126037598,
2.1758201122283936,
2.0528600215911865
],
[
4.153369903564453,
2.2577500343322754,
6.146870136260986
],
[
6.220419883728027,
4.397809982299805,
6.155839920043945
],
[
8.325200080871582,
4.348840236663818,
4.087530136108398
],
[
6.19173002243042,
6.481410026550293,
4.097089767456055
],
[
1.9296900033950806,
8.570659637451172,
2.0486199855804443
],
[
1.97160005569458,
6.478119850158691,
4.099289894104004
],
[
8.400690078735352,
0.18796999752521515,
8.192549705505371
],
[
2.0813100337982178,
0.1381399929523468,
6.138889789581299
],
[
8.313220024108887,
4.437320232391357,
8.190919876098633
],
[
6.197720050811768,
6.396460056304932,
0.00394000019878149
],
[
8.290410041809082,
6.436450004577637,
2.051300048828125
],
[
-0.04134000092744827,
2.175110101699829,
2.0383799076080322
],
[
1.9708600044250488,
6.558279991149902,
8.188790321350098
],
[
-0.13335999846458435,
6.5248799324035645,
6.141349792480469
],
[
6.138909816741943,
8.57040023803711,
2.052809953689575
],
[
-0.006020000204443932,
0.08769000321626663,
4.094550132751465
],
[
2.0182199478149414,
4.310959815979004,
2.0441501140594482
],
[
4.0657501220703125,
6.529109954833984,
6.150310039520264
],
[
4.210130214691162,
0.09158000349998474,
4.095640182495117
],
[
6.25901985168457,
2.2177300453186035,
4.098199844360352
],
[
4.077199935913086,
6.4425201416015625,
2.0529000759124756
],
[
-0.04667999967932701,
2.260999917984009,
6.147719860076904
],
[
2.06850004196167,
2.1360700130462646,
0.0039900001138448715
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11721912355025086421602117828279510550079984447466295546577284603435660238376155821504690556353896540629080760580126142489161391770223065989468997637174541 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.0028115528984122506,
0.013661586234814194,
-0.02638226351593782
],
[
-0.014870239004324702,
-0.007930966740423815,
0.01831058561311889
],
[
-0.010924606394761803,
0.007366971927402875,
-0.01123418031120664
],
[
-0.02667874064472881,
-0.0028294158013271024,
0.0012438649509282683
],
[
-0.03949872478811496,
-0.023247987429306637,
0.014350033826261151
],
[
-0.05155860405159857,
-0.026362366443573128,
-0.004724991256396551
],
[
0.057878856411474625,
-0.019062272964122967,
0.035944990292994326
],
[
0.03286480604122255,
-0.018353002332119,
0.013626494083726194
],
[
-0.024373690405837665,
-0.00025607360195615533,
-0.028363577313744594
],
[
0.018691144016601133,
0.017777468066871468,
-0.007757553063319434
],
[
-0.026822832857799114,
-0.0067747458836176205,
-0.06855999144607502
],
[
-0.0028200601631339518,
-0.03782497345239534,
0.04107796304575538
],
[
-0.04167634422864909,
-0.014324674607923612,
0.02289383314456967
],
[
0.034550317497104695,
-0.011111179067628537,
-0.00754336660090695
],
[
0.005862063157217704,
0.03599778566489243,
-0.00927129951772901
],
[
0.0014645450951311883,
-0.07190136921098933,
0.02593464343132329
],
[
0.04043101246465301,
-0.04118125288609213,
0.0322763441573718
],
[
0.040033204125098504,
0.018573865390333014,
-0.004018370684309387
],
[
-0.009948838976474486,
0.018714140823204238,
-0.001915375058497121
],
[
0.02221045980718159,
0.03438587963420877,
-0.04314128654343627
],
[
-0.02019809656059268,
-0.003330655959590553,
0.052317647062120005
],
[
-0.051019269954140564,
0.0646977608197902,
0.00811114719705543
],
[
0.009131486708299393,
0.005913387070713243,
0.025047179143375495
],
[
0.044489541909458134,
0.007347150338970784,
-0.02511327173860642
],
[
-0.02743545009117047,
0.01190613579318025,
-0.01498107455820623
],
[
-0.014983462208377615,
-0.021840150887865676,
0.0075703523904289164
],
[
0.04612434691603977,
0.028249681552580588,
-0.03572529162715055
],
[
-0.04711463291724734,
-0.035844856076600214,
0.026638258795833963
],
[
0.045499766657259896,
0.028522509281561897,
0.021542661402278934
],
[
0.014078935360969509,
0.01931736141990158,
-0.0108628840319932
],
[
-0.023476766969209938,
0.036285847356923584,
-0.046912019897964875
],
[
0.022888425858345142,
-0.006547591567963315,
-0.0003722044615728408
]
]
| null | [
[
-29.06909149674618,
0.029366243389040925,
0.29315141371122494
],
[
0.029366243389040925,
-29.228708112578524,
-1.2980333175753542
],
[
0.29315141371122494,
-1.2980333175753542,
-29.05723616505815
]
]
| true | null | null | -123.006823 | null | 0.046323 | 0.082792 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:46:22 | 99175250273223321347817845640822916122700618185539948039589219565121957327918505165884210325609210484123868010264416161379770737270913334881276550247321 | PO_9917525027322332134781784 | null | null | null | [
"deepmd_set.000_113"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9371853135911019645008119491081988612505010912012439598010159969889103423489654106179909407448461575264641169402917709156956726443944730373342208527266236 | CO_9371853135911019645008119 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.66701602935791,
0,
0
],
[
-0.16118577122688293,
6.546008110046387,
0
],
[
0.15530969202518463,
0.19590088725090027,
6.583112716674805
]
]
| [
[
6.580659866333008,
6.620800018310547,
3.2931299209594727
],
[
3.2400400638580322,
6.634369850158691,
3.290489912033081
],
[
3.244070053100586,
3.283600091934204,
0.011049999855458736
],
[
3.481519937515259,
0.19700999557971954,
6.582789897918701
],
[
6.658870220184326,
6.728099822998047,
6.569459915161133
],
[
5.074540138244629,
1.778149962425232,
4.927110195159912
],
[
1.670740008354187,
5.048110008239746,
4.925370216369629
],
[
1.6573100090026855,
1.6854900121688843,
1.6544100046157837
],
[
4.917369842529297,
4.955989837646484,
1.656980037689209
],
[
0.004230000078678131,
3.3733999729156494,
3.2891600131988525
],
[
1.5987099409103394,
4.950510025024414,
1.6479400396347046
],
[
5.00609016418457,
5.061540126800537,
4.94980001449585
],
[
4.997290134429932,
1.7072299718856812,
1.6388399600982666
],
[
3.3377699851989746,
3.371490001678467,
3.3008298873901367
],
[
1.749150037765503,
1.7826499938964844,
4.919589996337891
],
[
6.5800299644470215,
3.2781500816345215,
0.0023799999617040157
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4517799922904018590725235907368931842301529408420012108597989750625362291981763222288635827716873799267732985767997741539723124997716228450709362880362363 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.011535385803297212,
0.10760167507784935,
-0.07528055163236728
],
[
0.12271114806433256,
0.08240097805973837,
-0.06654162883940024
],
[
0.024142276224746954,
-0.06338292466185472,
-0.07715665035853678
],
[
0.027184341493234135,
0.0463524546019195,
0.010733642364821331
],
[
0.0561701027287478,
0.08945038132796758,
0.07380040531290111
],
[
0.005340134380792611,
0.01062459249139479,
0.04120443478465262
],
[
-0.042338493107918436,
-0.02865851538245429,
0.09719174499034995
],
[
-0.02050805881434062,
-0.04426105038494348,
-0.04988784266052546
],
[
0.000011989707557776702,
0.053918708068548114,
-0.04891991826073781
],
[
-0.04551547755259558,
-0.024422247108939678,
0.03437065369092617
],
[
-0.06987181305603765,
0.04006564179966719,
-0.02738200591975961
],
[
-0.09990867492458731,
-0.06329951443778689,
-0.014180436483338655
],
[
-0.0182508065306639,
-0.16154875848832126,
0.06020303768303702
],
[
0.0331228699153019,
-0.002150065026542661,
-0.009803856786075534
],
[
-0.07201584197608743,
-0.02005454166261905,
0.11201205754199002
],
[
0.08818091454127733,
-0.022619824388724254,
-0.06041908585434863
]
]
| null | [
[
-5.187940373506323,
2.5946185345490056,
-2.6650537297146855
],
[
2.5946185345490056,
-5.448591325882274,
-2.912632951824449
],
[
-2.6650537297146855,
-2.912632951824449,
-5.085264933661679
]
]
| true | null | null | -61.571709 | null | 0.099608 | 0.173365 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:12:20 | 10855607176326981840871463084576693261332307704644108290021746310941125414131343363511147075283710653135785679274651594695333705258563955106126645806149268 | PO_1085560717632698184087146 | null | null | null | [
"deepmd_set.000_46"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9373543341386274482381789011857157376983201289392514651574834252748727077930535591590050647564150183520706616107834699032875870420306715272204788766716990 | CO_9373543341386274482381789 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.66701602935791,
0,
0
],
[
-0.16118577122688293,
6.546008110046387,
0
],
[
0.15530969202518463,
0.19590088725090027,
6.583112716674805
]
]
| [
[
6.580659866333008,
6.620800018310547,
3.2931299209594727
],
[
3.2400400638580322,
6.634369850158691,
3.290489912033081
],
[
3.244070053100586,
3.283600091934204,
0.011049999855458736
],
[
3.481519937515259,
0.19700999557971954,
6.582789897918701
],
[
6.658870220184326,
6.728099822998047,
6.569459915161133
],
[
5.074540138244629,
1.778149962425232,
4.927110195159912
],
[
1.670740008354187,
5.048110008239746,
4.925370216369629
],
[
1.6573100090026855,
1.6854900121688843,
1.6544100046157837
],
[
4.917369842529297,
4.955989837646484,
1.656980037689209
],
[
0.004230000078678131,
3.3733999729156494,
3.2891600131988525
],
[
1.5987099409103394,
4.950510025024414,
1.6479400396347046
],
[
5.00609016418457,
5.061540126800537,
4.94980001449585
],
[
4.997290134429932,
1.7072299718856812,
1.6388399600982666
],
[
3.3377699851989746,
3.371490001678467,
3.3008298873901367
],
[
1.749150037765503,
1.7826499938964844,
4.919589996337891
],
[
6.5800299644470215,
3.2781500816345215,
0.0023799999617040157
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4517799922904018590725235907368931842301529408420012108597989750625362291981763222288635827716873799267732985767997741539723124997716228450709362880362363 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.015573999844491482,
0.11974599957466125,
-0.07661899924278259
],
[
0.1303749978542328,
0.08763299882411957,
-0.06674300134181976
],
[
0.030333999544382095,
-0.07122600078582764,
-0.08516000211238861
],
[
0.03045099973678589,
0.04543599858880043,
0.011169999837875366
],
[
0.059702999889850616,
0.09691999852657318,
0.08122599869966507
],
[
0.004904999863356352,
0.012620000168681145,
0.04835600033402443
],
[
-0.047366999089717865,
-0.0257789995521307,
0.10435300320386887
],
[
-0.017517000436782837,
-0.044491998851299286,
-0.053633999079465866
],
[
-0.002744999947026372,
0.05332000181078911,
-0.05757499858736992
],
[
-0.05080899968743324,
-0.02470399998128414,
0.03602299839258194
],
[
-0.07716599851846695,
0.04339199885725975,
-0.026633000001311302
],
[
-0.10783500224351883,
-0.06718900054693222,
-0.022326000034809113
],
[
-0.01614299975335598,
-0.176813006401062,
0.06598500162363052
],
[
0.029596000909805298,
-0.002256999956443906,
-0.016061000525951385
],
[
-0.0762609988451004,
-0.0211350005120039,
0.12009400129318237
],
[
0.09489499777555466,
-0.02545499987900257,
-0.06251200288534164
]
]
| null | [
[
1.4502063989639282,
3.026747465133667,
-3.0804340839385986
],
[
3.026747465133667,
1.3827300071716309,
-3.4391441345214844
],
[
-3.0804340839385986,
-3.4391441345214844,
1.6783338785171509
]
]
| true | null | null | -51.076756 | null | 0.107149 | 0.189413 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:12:20 | 10969861637925588918013750968022630575622362045643303652275662649651748198712153375608798244166059857280782306199540634696080059003994251316048016499760008 | PO_1096986163792558891801375 | null | null | null | [
"deepmd_set.000_46"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9373543341386274482381789011857157376983201289392514651574834252748727077930535591590050647564150183520706616107834699032875870420306715272204788766716990 | CO_9373543341386274482381789 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.31804084777832,
0,
0
],
[
0.062382422387599945,
8.232096672058105,
0
],
[
0.11720471829175949,
0.1505083590745926,
8.099445343017578
]
]
| [
[
6.276390075683594,
0.05403999984264374,
2.031359910964966
],
[
4.261760234832764,
2.1755599975585938,
6.086490154266357
],
[
2.230180025100708,
8.337030410766602,
6.084710121154785
],
[
2.1356699466705322,
2.1445798873901367,
4.05417013168335
],
[
4.2551398277282715,
4.194890022277832,
4.043849945068359
],
[
2.19350004196167,
6.2370500564575195,
4.07213020324707
],
[
0.12726999819278717,
8.298049926757812,
4.035329818725586
],
[
4.284989833831787,
4.266049861907959,
8.09574031829834
],
[
4.211909770965576,
2.0851099491119385,
2.003350019454956
],
[
4.27800989151001,
6.28577995300293,
6.0816497802734375
],
[
6.304100036621094,
6.197229862213135,
0.0034600000362843275
],
[
0.04950999841094017,
2.0990400314331055,
2.002540111541748
],
[
4.245429992675781,
6.219130039215088,
2.0242199897766113
],
[
0.0955900028347969,
4.193759918212891,
4.059770107269287
],
[
6.358409881591797,
2.2166900634765625,
8.08804988861084
],
[
8.440320014953613,
6.281680107116699,
6.07273006439209
],
[
6.363059997558594,
4.221320152282715,
6.0813398361206055
],
[
2.201159954071045,
2.192039966583252,
8.086830139160156
],
[
6.311369895935059,
2.11995005607605,
4.07056999206543
],
[
4.278349876403809,
0.15934999287128448,
8.092599868774414
],
[
2.2131600379943848,
4.2153000831604,
6.077620029449463
],
[
2.1352500915527344,
4.1537299156188965,
2.014130115509033
],
[
6.353899955749512,
6.231679916381836,
4.045720100402832
],
[
6.277959823608398,
4.151050090789795,
2.016900062561035
],
[
2.1105399131774902,
0.04490000009536743,
2.0440099239349365
],
[
2.2329399585723877,
6.3264899253845215,
8.096220016479492
],
[
6.370140075683594,
8.337909698486328,
6.096069812774658
],
[
0.120169997215271,
2.1769299507141113,
6.083680152893066
],
[
0.08495999872684479,
6.230329990386963,
2.031949996948242
],
[
4.2350897789001465,
0.07596000283956528,
4.02947998046875
],
[
8.497190475463867,
8.370420455932617,
8.087730407714844
],
[
0.17312000691890717,
4.277699947357178,
8.09121036529541
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6289475100225319909038370356017745992776440049131869875052838658475529197767344382042371723480029045162852475703374385515775065311670880442827799811809007 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.029965000227093697,
-0.03852599859237671,
-0.05225199833512306
],
[
-0.028682999312877655,
-0.03588100150227547,
-0.1734289973974228
],
[
0.025025999173521996,
0.04190199822187424,
-0.1841219961643219
],
[
0.16381199657917023,
-0.0807579979300499,
-0.05673699826002121
],
[
-0.026712000370025635,
-0.08800599724054337,
-0.00037799999699927866
],
[
-0.0033889999613165855,
0.059978000819683075,
-0.11658000200986862
],
[
-0.06453900039196014,
0.08400899916887283,
0.18171100318431854
],
[
0.12411399930715561,
0.08850099891424179,
0.040383998304605484
],
[
-0.11833500117063522,
0.09050499647855759,
0.14499500393867493
],
[
0.15217599272727966,
0.006025000009685755,
-0.04679200053215027
],
[
-0.1258379966020584,
-0.20065200328826904,
0.06194400042295456
],
[
-0.1103769987821579,
0.045246001332998276,
0.09835100173950195
],
[
-0.07209800183773041,
-0.0050119999796152115,
-0.05651700124144554
],
[
-0.06318899989128113,
-0.03549899905920029,
-0.13375699520111084
],
[
0.16545100510120392,
0.008414999581873417,
0.054749999195337296
],
[
0.044725000858306885,
0.0386740006506443,
-0.06247499957680702
],
[
-0.054753001779317856,
0.08172500133514404,
0.010263999924063683
],
[
0.05151600018143654,
0.0006689999718219042,
0.1127379983663559
],
[
0.08405599743127823,
0.08232100307941437,
-0.08252900093793869
],
[
-0.0806099995970726,
-0.11845599859952927,
0.12086900323629379
],
[
-0.03014799952507019,
0.0670280009508133,
-0.04699999839067459
],
[
0.040800001472234726,
0.00021899999410379678,
0.09775900095701218
],
[
-0.05741500109434128,
0.07475399971008301,
0.053004998713731766
],
[
0.17503799498081207,
-0.022825999185442924,
-0.020558999851346016
],
[
0.06804399937391281,
-0.046236999332904816,
-0.08385200053453445
],
[
0.07931800186634064,
0.03364900127053261,
0.08565700054168701
],
[
0.1182750016450882,
0.028189999982714653,
-0.22405600547790527
],
[
-0.14904999732971191,
-0.10433600097894669,
-0.0567919984459877
],
[
-0.018293000757694244,
-0.1510400027036667,
-0.004135000053793192
],
[
-0.11617899686098099,
0.003790999995544553,
0.17304299771785736
],
[
-0.012555999681353569,
0.10678300261497498,
0.06252100318670273
],
[
-0.19026300311088562,
-0.015138999558985233,
0.10396300256252289
]
]
| null | [
[
17.94807243347168,
-0.7189562320709229,
-2.1291136741638184
],
[
-0.7189562320709229,
19.303546905517578,
-2.9690871238708496
],
[
-2.1291136741638184,
-2.9690871238708496,
20.907808303833008
]
]
| true | null | null | -102.62542 | null | 0.153584 | 0.254921 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:26:07 | 8816200022425357275166641447050745768677995453108277944780819128988271259652425061320192666893481383411685397719128455054005543275425079697969665095713870 | PO_8816200022425357275166641 | null | null | null | [
"deepmd_set.000_19"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9400546673923231348964490600900074524538909167880476994552808662975369077432743312178222764871307291720350482062156565403555129373048373905973773785738052 | CO_9400546673923231348964490 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.31804084777832,
0,
0
],
[
0.062382422387599945,
8.232096672058105,
0
],
[
0.11720471829175949,
0.1505083590745926,
8.099445343017578
]
]
| [
[
6.276390075683594,
0.05403999984264374,
2.031359910964966
],
[
4.261760234832764,
2.1755599975585938,
6.086490154266357
],
[
2.230180025100708,
8.337030410766602,
6.084710121154785
],
[
2.1356699466705322,
2.1445798873901367,
4.05417013168335
],
[
4.2551398277282715,
4.194890022277832,
4.043849945068359
],
[
2.19350004196167,
6.2370500564575195,
4.07213020324707
],
[
0.12726999819278717,
8.298049926757812,
4.035329818725586
],
[
4.284989833831787,
4.266049861907959,
8.09574031829834
],
[
4.211909770965576,
2.0851099491119385,
2.003350019454956
],
[
4.27800989151001,
6.28577995300293,
6.0816497802734375
],
[
6.304100036621094,
6.197229862213135,
0.0034600000362843275
],
[
0.04950999841094017,
2.0990400314331055,
2.002540111541748
],
[
4.245429992675781,
6.219130039215088,
2.0242199897766113
],
[
0.0955900028347969,
4.193759918212891,
4.059770107269287
],
[
6.358409881591797,
2.2166900634765625,
8.08804988861084
],
[
8.440320014953613,
6.281680107116699,
6.07273006439209
],
[
6.363059997558594,
4.221320152282715,
6.0813398361206055
],
[
2.201159954071045,
2.192039966583252,
8.086830139160156
],
[
6.311369895935059,
2.11995005607605,
4.07056999206543
],
[
4.278349876403809,
0.15934999287128448,
8.092599868774414
],
[
2.2131600379943848,
4.2153000831604,
6.077620029449463
],
[
2.1352500915527344,
4.1537299156188965,
2.014130115509033
],
[
6.353899955749512,
6.231679916381836,
4.045720100402832
],
[
6.277959823608398,
4.151050090789795,
2.016900062561035
],
[
2.1105399131774902,
0.04490000009536743,
2.0440099239349365
],
[
2.2329399585723877,
6.3264899253845215,
8.096220016479492
],
[
6.370140075683594,
8.337909698486328,
6.096069812774658
],
[
0.120169997215271,
2.1769299507141113,
6.083680152893066
],
[
0.08495999872684479,
6.230329990386963,
2.031949996948242
],
[
4.2350897789001465,
0.07596000283956528,
4.02947998046875
],
[
8.497190475463867,
8.370420455932617,
8.087730407714844
],
[
0.17312000691890717,
4.277699947357178,
8.09121036529541
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6289475100225319909038370356017745992776440049131869875052838658475529197767344382042371723480029045162852475703374385515775065311670880442827799811809007 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.0315661728953338,
-0.029139045552410883,
-0.04562077152763626
],
[
-0.028455042174526723,
-0.030299739303349758,
-0.1620193244395026
],
[
0.025764067224156802,
0.03810942870061134,
-0.17104972757170495
],
[
0.14672046989148319,
-0.07172038887752205,
-0.050318993218978404
],
[
-0.023993175728668582,
-0.08132227588043642,
-0.002714150987748813
],
[
-0.0011759930133589118,
0.05137397270268844,
-0.10105145250461711
],
[
-0.060450377438510644,
0.07595094218777995,
0.16634572927540728
],
[
0.10662980604660334,
0.08479388049795163,
0.036759584085322976
],
[
-0.10997244046000416,
0.0806195851998652,
0.12950025783600871
],
[
0.13692087555975338,
0.006535142989151228,
-0.04246047172192999
],
[
-0.10964400047039183,
-0.18286993578281263,
0.061741528179144765
],
[
-0.10397731025767107,
0.04434770712991163,
0.08360178493919382
],
[
-0.0657818023248939,
-0.0007507130569820962,
-0.05622968922182987
],
[
-0.05725019896484954,
-0.030345546102919826,
-0.12488902628016231
],
[
0.15373507027318714,
0.010103677676285713,
0.0490944162799912
],
[
0.035508079446095964,
0.03684875842457526,
-0.062153411279798496
],
[
-0.051105792491563815,
0.07457904562629764,
0.012888903558204687
],
[
0.04290059542634182,
-0.008421653915634155,
0.10354646467727978
],
[
0.07989392327657238,
0.07227455899036883,
-0.068295218299991
],
[
-0.07758073789766029,
-0.1107183777316745,
0.11247819717874148
],
[
-0.019987661588111754,
0.05739763518733633,
-0.04414002022812704
],
[
0.03665344779330617,
-0.0009450210273042668,
0.08989932380691451
],
[
-0.04985539797110677,
0.06319146155313463,
0.05072802244058201
],
[
0.15602795245973564,
-0.025501719196581063,
-0.023645096423436134
],
[
0.06664237649543568,
-0.04074123938333863,
-0.07109892868365639
],
[
0.0698015502283503,
0.0327264397625377,
0.08152467316573424
],
[
0.10400294831145242,
0.024609467554765375,
-0.20554044075282904
],
[
-0.13457043973340121,
-0.09556816904409635,
-0.050135103033697885
],
[
-0.014413171480030485,
-0.13619556629021687,
-0.002258987618960664
],
[
-0.10355257099971929,
0.004665255603096784,
0.15519476848938624
],
[
-0.01201066095614488,
0.09567423475835174,
0.052877311849447745
],
[
-0.16910156850883312,
-0.009245797267657126,
0.09743186761741862
]
]
| null | [
[
-3.692126750101206,
-0.49444870885578096,
-1.7207545392489378
],
[
-0.49444870885578096,
-2.8957551061848363,
-2.4464045587270067
],
[
-1.7207545392489378,
-2.4464045587270067,
-1.9937265713331591
]
]
| true | null | null | -123.960945 | null | 0.139335 | 0.231666 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:26:07 | 6832816282794918619487254670575857336124681156329196522845200836456240799360153194485822705111389883672910294642550301206554095307753663234842993600568539 | PO_6832816282794918619487254 | null | null | null | [
"deepmd_set.000_19"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9400546673923231348964490600900074524538909167880476994552808662975369077432743312178222764871307291720350482062156565403555129373048373905973773785738052 | CO_9400546673923231348964490 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.483672142028809,
0,
0
],
[
0.17212820053100586,
8.446499824523926,
0
],
[
0.011725866235792637,
0.04569654539227486,
8.173797607421875
]
]
| [
[
4.413320064544678,
8.4683198928833,
4.092249870300293
],
[
6.489120006561279,
6.339970111846924,
0.0056500001810491085
],
[
2.1334099769592285,
0.03598000109195709,
6.128459930419922
],
[
0.046560000628232956,
2.1272499561309814,
2.037790060043335
],
[
0.13853999972343445,
6.369190216064453,
6.127970218658447
],
[
0.13239000737667084,
6.351170063018799,
2.0372800827026367
],
[
0.18060000240802765,
8.4650297164917,
4.085629940032959
],
[
8.494389533996582,
0.05398999899625778,
8.171039581298828
],
[
4.328999996185303,
4.253300189971924,
4.090579986572266
],
[
2.2549400329589844,
6.338089942932129,
0.006810000166296959
],
[
2.2920401096343994,
8.453720092773438,
2.050869941711426
],
[
6.551179885864258,
8.479399681091309,
6.136509895324707
],
[
0.06015999987721443,
2.1407599449157715,
6.137400150299072
],
[
2.2093400955200195,
4.253429889678955,
6.123089790344238
],
[
6.415090084075928,
2.159320116043091,
8.170740127563477
],
[
6.413519859313965,
2.1332199573516846,
4.088640213012695
],
[
4.377610206604004,
6.380879878997803,
6.122290134429932
],
[
0.09939000010490417,
4.248050212860107,
4.093800067901611
],
[
2.2462899684906006,
6.360020160675049,
4.090760231018066
],
[
2.1791000366210938,
2.150290012359619,
8.173179626464844
],
[
4.374179840087891,
6.343019962310791,
2.0460500717163086
],
[
4.292719841003418,
2.1456298828125,
6.135049819946289
],
[
2.1721301078796387,
2.1377499103546143,
4.084489822387695
],
[
4.432000160217285,
8.48783016204834,
8.168089866638184
],
[
0.11150000244379044,
4.270209789276123,
8.171730041503906
],
[
6.4516801834106445,
4.24875020980835,
6.127769947052002
],
[
4.278110027313232,
2.1267199516296387,
2.0384700298309326
],
[
2.2004199028015137,
4.234039783477783,
2.0411601066589355
],
[
4.352099895477295,
4.2665300369262695,
8.16940975189209
],
[
6.500569820404053,
6.366260051727295,
4.08935022354126
],
[
6.365170001983643,
0.014619999565184116,
2.043790102005005
],
[
6.459109783172607,
4.245850086212158,
2.041749954223633
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3045876562124090706216360481150820889505357286571287908703312658350188927056933875709123612417554443765248202478853185708404781205073057816340603794458092 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.037197121669154724,
0.03311566992159995,
-0.040669558453859486
],
[
0.021544892328021426,
-0.03233283905842269,
-0.04091115649487702
],
[
-0.018815492450038714,
-0.004154368854962797,
0.017906882209703438
],
[
-0.020679961243109807,
-0.0038492141765026503,
0.030067639337573983
],
[
-0.0148564742802193,
-0.006442131203354615,
0.05157356974143541
],
[
-0.009884612303563283,
-0.008727704880917442,
0.007365751734694871
],
[
-0.02274505460649237,
0.042806199459409694,
0.0014383033762961532
],
[
0.016060033137595478,
-0.034732612629326344,
0.01559895164132646
],
[
0.01995194374423187,
-0.0205948090220543,
-0.026083752274657215
],
[
0.009017713954562408,
-0.013437609695438916,
-0.03820118587845512
],
[
0.021084239059789896,
0.01447137234137507,
-0.029042137912014175
],
[
-0.006808950979504048,
0.012967444215033305,
-0.034456462264875636
],
[
-0.026525390554042804,
0.01687684007067739,
-0.03795654549439888
],
[
0.04559705475189291,
0.021102602448000215,
0.05374865106160866
],
[
0.011393595693457461,
0.004087927029470226,
0.03539334856961296
],
[
-0.008767477121477124,
0.00743352219396708,
-0.02692440666570711
],
[
0.006481553441869415,
-0.05944964776179912,
0.039991220139924885
],
[
-0.0592145871042359,
-0.013789336244441099,
-0.02535412284982143
],
[
0.028290852187917045,
-0.018312722471331647,
-0.024532216412454212
],
[
0.013965258234258714,
0.007685269113219465,
0.010958992446393142
],
[
-0.012569887026163535,
0.004700607982222346,
0.007276107023032183
],
[
0.002697810792088381,
0.002290943998744014,
-0.033179989688908965
],
[
-0.00336449908423778,
-0.015291088919103711,
-0.005849079027977765
],
[
-0.026418383207489408,
0.0073538743342524355,
0.0429229938857408
],
[
-0.04992292951717192,
0.0176287384708064,
-0.02258849424008906
],
[
0.036156285264771985,
0.04234726877432923,
-0.002918330094398141
],
[
0.03925155106796173,
-0.009113139286957974,
0.028132434571098795
],
[
0.047210447548230755,
0.008512530737200256,
0.0004825461794845875
],
[
-0.05497867883608456,
0.03793718890825692,
0.0001926859110469828
],
[
-0.003326445879695543,
-0.029039151498185322,
-0.004958491606590456
],
[
-0.01600348307343206,
0.02671328975215068,
0.016065690585506054
],
[
-0.0010250449636565514,
-0.03879391636421221,
0.034482168531221796
]
]
| null | [
[
-27.571336282595745,
-0.06980140057133266,
-0.15196927866574067
],
[
-0.06980140057133266,
-27.27304717679323,
-0.547366033868421
],
[
-0.15196927866574067,
-0.547366033868421,
-27.654635866462723
]
]
| true | null | null | -123.154728 | null | 0.043675 | 0.073575 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:28:45 | 9326542060751467067299279905509201890895492417867134571786323634838892561812841536945536874990936022580903237578681940240213708816713529535608542966223620 | PO_9326542060751467067299279 | null | null | null | [
"deepmd_set.000_203"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9417242687261905195267846122395535405654564552704189659909142919941753161513675112785041404721810940898349819397212246787878294215681483635290317721142986 | CO_9417242687261905195267846 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
8.483672142028809,
0,
0
],
[
0.17212820053100586,
8.446499824523926,
0
],
[
0.011725866235792637,
0.04569654539227486,
8.173797607421875
]
]
| [
[
4.413320064544678,
8.4683198928833,
4.092249870300293
],
[
6.489120006561279,
6.339970111846924,
0.0056500001810491085
],
[
2.1334099769592285,
0.03598000109195709,
6.128459930419922
],
[
0.046560000628232956,
2.1272499561309814,
2.037790060043335
],
[
0.13853999972343445,
6.369190216064453,
6.127970218658447
],
[
0.13239000737667084,
6.351170063018799,
2.0372800827026367
],
[
0.18060000240802765,
8.4650297164917,
4.085629940032959
],
[
8.494389533996582,
0.05398999899625778,
8.171039581298828
],
[
4.328999996185303,
4.253300189971924,
4.090579986572266
],
[
2.2549400329589844,
6.338089942932129,
0.006810000166296959
],
[
2.2920401096343994,
8.453720092773438,
2.050869941711426
],
[
6.551179885864258,
8.479399681091309,
6.136509895324707
],
[
0.06015999987721443,
2.1407599449157715,
6.137400150299072
],
[
2.2093400955200195,
4.253429889678955,
6.123089790344238
],
[
6.415090084075928,
2.159320116043091,
8.170740127563477
],
[
6.413519859313965,
2.1332199573516846,
4.088640213012695
],
[
4.377610206604004,
6.380879878997803,
6.122290134429932
],
[
0.09939000010490417,
4.248050212860107,
4.093800067901611
],
[
2.2462899684906006,
6.360020160675049,
4.090760231018066
],
[
2.1791000366210938,
2.150290012359619,
8.173179626464844
],
[
4.374179840087891,
6.343019962310791,
2.0460500717163086
],
[
4.292719841003418,
2.1456298828125,
6.135049819946289
],
[
2.1721301078796387,
2.1377499103546143,
4.084489822387695
],
[
4.432000160217285,
8.48783016204834,
8.168089866638184
],
[
0.11150000244379044,
4.270209789276123,
8.171730041503906
],
[
6.4516801834106445,
4.24875020980835,
6.127769947052002
],
[
4.278110027313232,
2.1267199516296387,
2.0384700298309326
],
[
2.2004199028015137,
4.234039783477783,
2.0411601066589355
],
[
4.352099895477295,
4.2665300369262695,
8.16940975189209
],
[
6.500569820404053,
6.366260051727295,
4.08935022354126
],
[
6.365170001983643,
0.014619999565184116,
2.043790102005005
],
[
6.459109783172607,
4.245850086212158,
2.041749954223633
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3045876562124090706216360481150820889505357286571287908703312658350188927056933875709123612417554443765248202478853185708404781205073057816340603794458092 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.043115999549627304,
0.03656800091266632,
-0.04514399915933609
],
[
0.025484999641776085,
-0.03643900156021118,
-0.04642999917268753
],
[
-0.02094300091266632,
-0.0055229999125003815,
0.019783999770879745
],
[
-0.022089999169111252,
-0.005361999850720167,
0.03461400046944618
],
[
-0.015503999777138233,
-0.006870000157505274,
0.05566300079226494
],
[
-0.010378999635577202,
-0.010595000348985195,
0.011646999977529049
],
[
-0.025627000257372856,
0.04838300123810768,
0.002259999979287386
],
[
0.0180479995906353,
-0.04086900129914284,
0.01876699924468994
],
[
0.02393599972128868,
-0.025296999141573906,
-0.03009199909865856
],
[
0.007193999830633402,
-0.016195999458432198,
-0.04459099844098091
],
[
0.02466999925673008,
0.018219999969005585,
-0.03486400097608566
],
[
-0.011370000429451466,
0.014887000434100628,
-0.039413999766111374
],
[
-0.03222699835896492,
0.02091200090944767,
-0.04391299933195114
],
[
0.052988000214099884,
0.025553999468684196,
0.06052500009536743
],
[
0.014790999703109264,
0.004708999767899513,
0.038506001234054565
],
[
-0.010389000177383423,
0.01006499957293272,
-0.028788000345230103
],
[
0.00877000018954277,
-0.06917600333690643,
0.046286001801490784
],
[
-0.06758199632167816,
-0.015572000294923782,
-0.030722999945282936
],
[
0.034919001162052155,
-0.020123999565839767,
-0.027852000668644905
],
[
0.013322999700903893,
0.013016999699175358,
0.011634999886155128
],
[
-0.012651000171899796,
0.007654999848455191,
0.006982999853789806
],
[
0.005150000099092722,
0.0030769999139010906,
-0.0378590002655983
],
[
-0.005253999959677458,
-0.01721400022506714,
-0.004894999787211418
],
[
-0.031083999201655388,
0.010638000443577766,
0.04904299974441528
],
[
-0.060145001858472824,
0.018115000799298286,
-0.02258799970149994
],
[
0.04191900044679642,
0.05046499893069267,
-0.0014519999967887998
],
[
0.048069000244140625,
-0.010672000236809254,
0.032294001430273056
],
[
0.05656199902296066,
0.009835000149905682,
0.0012519999872893095
],
[
-0.06462500244379044,
0.04126499965786934,
0.0028170000296086073
],
[
-0.005789999850094318,
-0.03502099961042404,
-0.0066019999794662
],
[
-0.017294999212026596,
0.027672000229358673,
0.016300000250339508
],
[
-0.005991999991238117,
-0.046135999262332916,
0.036802999675273895
]
]
| null | [
[
-9.8795166015625,
-0.7035818696022034,
-0.19569124281406403
],
[
-0.7035818696022034,
-9.296079635620117,
-0.7122752070426941
],
[
-0.19569124281406403,
-0.7122752070426941,
-7.846308708190918
]
]
| true | null | null | -102.925224 | null | 0.050263 | 0.084404 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:28:45 | 12961606199283749373470984087945757906432598691412595491377535363575403334668668715232155308860705268710792797781146273960541312366963292945177379668305905 | PO_1296160619928374937347098 | null | null | null | [
"deepmd_set.000_203"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9417242687261905195267846122395535405654564552704189659909142919941753161513675112785041404721810940898349819397212246787878294215681483635290317721142986 | CO_9417242687261905195267846 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.620553016662598,
0,
0
],
[
0.0398726649582386,
3.9274110794067383,
0
],
[
-0.28164395689964294,
0.40323954820632935,
13.850018501281738
]
]
| [
[
2.6668200492858887,
1.9675300121307373,
3.8246700763702393
],
[
2.940279960632324,
0.4515799880027771,
12.854299545288086
],
[
4.836619853973389,
2.092319965362549,
0.39287999272346497
],
[
3.714979887008667,
3.726840019226074,
2.0254299640655518
],
[
3.454819917678833,
0.5270000100135803,
9.146109580993652
],
[
5.377910137176514,
1.8326300382614136,
3.589200019836426
],
[
5.159180164337158,
2.2166500091552734,
11.075900077819824
],
[
1.237030029296875,
3.867609977722168,
2.6355299949645996
],
[
2.362950086593628,
2.500269889831543,
10.736499786376953
],
[
2.70307993888855,
2.3680601119995117,
7.645520210266113
],
[
4.307690143585205,
4.042409896850586,
5.845900058746338
],
[
0.1905899941921234,
0.5631499886512756,
12.983799934387207
],
[
1.6995699405670166,
0.5142599940299988,
5.62175989151001
],
[
1.9085999727249146,
1.7214299440383911,
0.7354300022125244
],
[
0.811959981918335,
4.10168981552124,
9.336440086364746
],
[
5.384190082550049,
2.011389970779419,
7.617370128631592
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7754149120236148109931604264032653762726089914061789387119314568557076141804804500165616826109606113082995794435628421069407257829689589656236407751123177 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
1.2164481180659903,
0.6720752261531239,
-0.09113371617425688
],
[
0.05749317362480255,
-0.15494984261740333,
-0.824531512907317
],
[
-0.4848658777613877,
-0.6892952504912663,
0.07635450191468741
],
[
1.6212999078675088,
1.0628436081792685,
0.3058459516353658
],
[
1.6847022803224223,
-1.3003389971114843,
1.57771066215906
],
[
-1.0782827428305366,
0.5868357428814472,
1.197201846085638
],
[
-0.19622864161760492,
0.7005986305157964,
-0.6585686683810615
],
[
-1.6091555454682747,
-0.7162129252660954,
-0.5842305483427531
],
[
0.3458493575312452,
-0.6326323959841641,
1.4290052857597875
],
[
-1.619249548865541,
1.3491948073705895,
-2.1110121625000104
],
[
1.3721103786827258,
-0.205055773994006,
-0.3262939320176872
],
[
0.3916656229116306,
-1.6175885616730752,
-0.8297807608443106
],
[
-2.0283472048295597,
-1.155245671833449,
1.6795927301848856
],
[
0.7222609720556364,
1.3517689325679336,
0.010177431470886705
],
[
-1.2107087880760372,
0.2985689717326851,
-0.3000123406898879
],
[
0.8150074804045351,
0.44943157732030137,
-0.5503245289344477
]
]
| null | [
[
4.243664301820818,
-4.108356997587199,
-2.541574028405058
],
[
-4.108356997587199,
3.346880218777354,
-4.773361176677204
],
[
-2.541574028405058,
-4.773361176677204,
-0.926476586836392
]
]
| true | null | null | -58.147332 | null | 1.680266 | 2.983064 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:43:22 | 5509078442184672651946132638213525613792797676067288002447399497632184037121510360043004678754848311549963491641891594931245545827873871170260390818302601 | PO_5509078442184672651946132 | null | null | null | [
"data.034_set.000_11"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9430724471111824738176301853814686346413047704275946016978305111383396622685528922081020980552018623740236584476999844208856100888780158928564943347416524 | CO_9430724471111824738176301 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.620553016662598,
0,
0
],
[
0.0398726649582386,
3.9274110794067383,
0
],
[
-0.28164395689964294,
0.40323954820632935,
13.850018501281738
]
]
| [
[
2.6668200492858887,
1.9675300121307373,
3.8246700763702393
],
[
2.940279960632324,
0.4515799880027771,
12.854299545288086
],
[
4.836619853973389,
2.092319965362549,
0.39287999272346497
],
[
3.714979887008667,
3.726840019226074,
2.0254299640655518
],
[
3.454819917678833,
0.5270000100135803,
9.146109580993652
],
[
5.377910137176514,
1.8326300382614136,
3.589200019836426
],
[
5.159180164337158,
2.2166500091552734,
11.075900077819824
],
[
1.237030029296875,
3.867609977722168,
2.6355299949645996
],
[
2.362950086593628,
2.500269889831543,
10.736499786376953
],
[
2.70307993888855,
2.3680601119995117,
7.645520210266113
],
[
4.307690143585205,
4.042409896850586,
5.845900058746338
],
[
0.1905899941921234,
0.5631499886512756,
12.983799934387207
],
[
1.6995699405670166,
0.5142599940299988,
5.62175989151001
],
[
1.9085999727249146,
1.7214299440383911,
0.7354300022125244
],
[
0.811959981918335,
4.10168981552124,
9.336440086364746
],
[
5.384190082550049,
2.011389970779419,
7.617370128631592
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7754149120236148109931604264032653762726089914061789387119314568557076141804804500165616826109606113082995794435628421069407257829689589656236407751123177 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
1.2019050121307373,
0.6774970293045044,
-0.08675099909305573
],
[
0.21749599277973175,
-0.1546580046415329,
-0.7913900017738342
],
[
-0.49000200629234314,
-0.7664179801940918,
0.08922100067138672
],
[
1.6842609643936157,
1.1542869806289673,
0.2715649902820587
],
[
1.8772130012512207,
-1.3907569646835327,
1.5609370470046997
],
[
-1.071423053741455,
0.567995011806488,
1.152793049812317
],
[
-0.33924201130867004,
0.7519779801368713,
-0.6955969929695129
],
[
-1.694633960723877,
-0.7425699830055237,
-0.6210910081863403
],
[
0.30161499977111816,
-0.7150470018386841,
1.3293100595474243
],
[
-1.7147510051727295,
1.316061019897461,
-2.0981569290161133
],
[
1.3037049770355225,
-0.15570199489593506,
-0.2940259873867035
],
[
0.41161900758743286,
-1.7245210409164429,
-0.819254994392395
],
[
-2.154860019683838,
-1.193282961845398,
1.6485940217971802
],
[
0.818759024143219,
1.5043749809265137,
0.1419609934091568
],
[
-1.1410859823226929,
0.37853801250457764,
-0.30996599793434143
],
[
0.7894240021705627,
0.49222299456596375,
-0.4781480133533478
]
]
| null | [
[
13.890414237976074,
-4.119888782501221,
-2.378300905227661
],
[
-4.119888782501221,
13.671916961669922,
-5.168906211853027
],
[
-2.378300905227661,
-5.168906211853027,
7.412405490875244
]
]
| true | null | null | -47.545326 | null | 1.720345 | 3.012416 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:43:22 | 9496645604172100142848732559531551100731567735626530494595734101570708966904282990538413418002581557971968732643592970384316085211021020898791789244871926 | PO_9496645604172100142848732 | null | null | null | [
"data.034_set.000_11"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9430724471111824738176301853814686346413047704275946016978305111383396622685528922081020980552018623740236584476999844208856100888780158928564943347416524 | CO_9430724471111824738176301 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.726203441619873,
0,
0
],
[
1.3079769611358643,
2.3734140396118164,
0
],
[
-0.20200127363204956,
0.11688106507062912,
11.556039810180664
]
]
| [
[
2.5700600147247314,
0.08577000349760056,
8.300490379333496
],
[
1.31072998046875,
2.37785005569458,
0.8025100231170654
],
[
1.23757004737854,
0.8695499897003174,
6.406020164489746
],
[
3.9177799224853516,
2.4013500213623047,
4.609889984130859
],
[
1.187980055809021,
0.8869900107383728,
10.36709976196289
],
[
1.3093199729919434,
0.8292199969291687,
2.7017300128936768
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11382888715183430498385335993468777059311804813217531696038521262343829877823451709517504063710392721302586293154155701670670820562687288972015025454811050 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.020428407022043654,
-0.10567817685773456,
4.044934990439369
],
[
-0.3240329727074471,
0.011887673907958357,
-2.4217134229954764
],
[
0.10753718120711869,
-0.28989374140975993,
3.2813220028647407
],
[
0.0513838238105276,
0.35439639192183475,
-3.545125959342649
],
[
0.02568685946692744,
0.12785783720337515,
-1.4873154169085916
],
[
0.11899771261714573,
-0.09856897544483247,
0.12789691187293856
]
]
| null | [
[
57.06978477169341,
-0.000069511552797559,
2.2801347374772325
],
[
-0.000069511552797559,
58.22811393667371,
-1.690910994909247
],
[
2.2801347374772325,
-1.690910994909247,
89.64786723724335
]
]
| true | null | null | -12.69916 | null | 2.507054 | 4.046367 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:46:22 | 7727630464735606637001418225802374937677721146245036342584468946389332803157091487803393536022834006615587588000629359334800083625761856823921175187987085 | PO_7727630464735606637001418 | null | null | null | [
"data.039_set.000_49"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 94388389254897623178747010397298472305357224577869449018558447548573020762433609928018144000961880350470827707380486446362962234711831089506912215990826 | CO_9438838925489762317874701 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.726203441619873,
0,
0
],
[
1.3079769611358643,
2.3734140396118164,
0
],
[
-0.20200127363204956,
0.11688106507062912,
11.556039810180664
]
]
| [
[
2.5700600147247314,
0.08577000349760056,
8.300490379333496
],
[
1.31072998046875,
2.37785005569458,
0.8025100231170654
],
[
1.23757004737854,
0.8695499897003174,
6.406020164489746
],
[
3.9177799224853516,
2.4013500213623047,
4.609889984130859
],
[
1.187980055809021,
0.8869900107383728,
10.36709976196289
],
[
1.3093199729919434,
0.8292199969291687,
2.7017300128936768
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11382888715183430498385335993468777059311804813217531696038521262343829877823451709517504063710392721302586293154155701670670820562687288972015025454811050 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.008954999968409538,
-0.11259300261735916,
4.037302017211914
],
[
-0.3462449908256531,
0.0031850000377744436,
-2.4358320236206055
],
[
0.1445380002260208,
-0.2752639949321747,
3.2728230953216553
],
[
0.010409999638795853,
0.336311012506485,
-3.5210750102996826
],
[
0.05108699947595596,
0.1313599944114685,
-1.4806879758834839
],
[
0.14916600286960602,
-0.08299800008535385,
0.127469003200531
]
]
| null | [
[
63.945552825927734,
-0.060053933411836624,
2.2237167358398438
],
[
-0.060053933411836624,
65.14913940429688,
-1.66482675075531
],
[
2.2237167358398438,
-1.66482675075531,
97.38763427734375
]
]
| true | null | null | -6.678174 | null | 2.50405 | 4.038882 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:46:22 | 11447341703886226496305253400035891928227959144970327908812366101881175764071610546288309359733736654368788750248110438985481859327892736373316517153735397 | PO_1144734170388622649630525 | null | null | null | [
"data.039_set.000_49"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 94388389254897623178747010397298472305357224577869449018558447548573020762433609928018144000961880350470827707380486446362962234711831089506912215990826 | CO_9438838925489762317874701 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.753502130508423,
0,
0
],
[
1.4011130332946777,
2.4868602752685547,
0
],
[
-0.186682790517807,
0.0871891900897026,
11.908275604248047
]
]
| [
[
2.865220069885254,
1.0087300539016724,
11.71679973602295
],
[
1.8590999841690063,
0.6864200234413147,
6.782609939575195
],
[
1.9632799625396729,
2.211970090866089,
9.02219009399414
],
[
1.816059947013855,
2.2415199279785156,
4.586790084838867
],
[
1.7426700592041016,
0.6436300277709961,
2.3948700428009033
],
[
1.505620002746582,
1.0077300071716309,
11.630900382995605
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11718868900022604728806324073406481109285580914126376733084734162609911100146480468281810933055328125757721793067581982905695752706873588883208321265228788 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
11.20915699005127,
0.21014399826526642,
6.600522041320801
],
[
-0.03247100114822388,
-0.18019500374794006,
0.25085699558258057
],
[
-0.06878200173377991,
0.17330899834632874,
0.1741659939289093
],
[
0.03016600012779236,
0.08187200129032135,
0.21300099790096283
],
[
-0.0051009999588131905,
-0.20097899436950684,
0.6694239974021912
],
[
-11.13296890258789,
-0.08415199816226959,
-7.907968997955322
]
]
| null | [
[
360.5070495605469,
0.3406291902065277,
0.40276893973350525
],
[
0.3406291902065277,
57.893436431884766,
-0.7312169075012207
],
[
0.40276893973350525,
-0.7312169075012207,
27.918289184570312
]
]
| true | null | null | 73.359024 | null | 4.69345 | 13.65599 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:25:37 | 2025444520052989728466525521201975807608020925655250091127010263523336433422838008948653265650036018758885296009246089026979845572699057513770801340403440 | PO_2025444520052989728466525 | null | null | null | [
"data.038_set.000_75"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9445154179179300945762169206488169227635287262723099077288451324707055805302984414955568214763634866229929828506724360901298331633037038525871843447356337 | CO_9445154179179300945762169 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au6 | Au | A | [
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 6 | [
[
2.753502130508423,
0,
0
],
[
1.4011130332946777,
2.4868602752685547,
0
],
[
-0.186682790517807,
0.0871891900897026,
11.908275604248047
]
]
| [
[
2.865220069885254,
1.0087300539016724,
11.71679973602295
],
[
1.8590999841690063,
0.6864200234413147,
6.782609939575195
],
[
1.9632799625396729,
2.211970090866089,
9.02219009399414
],
[
1.816059947013855,
2.2415199279785156,
4.586790084838867
],
[
1.7426700592041016,
0.6436300277709961,
2.3948700428009033
],
[
1.505620002746582,
1.0077300071716309,
11.630900382995605
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11718868900022604728806324073406481109285580914126376733084734162609911100146480468281810933055328125757721793067581982905695752706873588883208321265228788 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
11.18565001965765,
0.14394429485519872,
6.628079403537745
],
[
-0.02769528826999337,
-0.1784002794109666,
0.26916445409721906
],
[
-0.04516779791383627,
0.16070855482578228,
-0.014008574557759224
],
[
0.025726066606928756,
0.08794272671038467,
0.1630758900195205
],
[
-0.0003441730838671291,
-0.1278015091732277,
0.6782551313425154
],
[
-11.138168742246528,
-0.0863947861849751,
-7.724565276259114
]
]
| null | [
[
354.26860020743544,
0.29081429536256836,
0.3189568824899558
],
[
0.29081429536256836,
52.159213901006225,
-0.5009905153194258
],
[
0.3189568824899558,
-0.5009905153194258,
22.51402379417541
]
]
| true | null | null | 67.867735 | null | 4.654416 | 13.554895 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:25:37 | 4979311670075156525040433704281788960437090143672094287599428026730192126103575622403626688956386385789673529716098449606113341491918640109485208761712074 | PO_4979311670075156525040433 | null | null | null | [
"data.038_set.000_75"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9445154179179300945762169206488169227635287262723099077288451324707055805302984414955568214763634866229929828506724360901298331633037038525871843447356337 | CO_9445154179179300945762169 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.186548233032227,
0,
0
],
[
0.08659567683935165,
4.26339054107666,
0
],
[
-0.3158312439918518,
-0.017850156873464584,
11.294157981872559
]
]
| [
[
2.062849998474121,
2.1076200008392334,
4.125279903411865
],
[
4.270359992980957,
4.23291015625,
0.054019998759031296
],
[
3.9081900119781494,
0.02208000048995018,
8.262849807739258
],
[
-0.013030000030994415,
4.227590084075928,
4.155920028686523
],
[
-0.1028899997472763,
2.119529962539673,
6.209050178527832
],
[
2.098560094833374,
4.232629776000977,
2.0652899742126465
],
[
1.8774299621582031,
4.224269866943359,
10.245200157165527
],
[
0.025040000677108765,
2.1665399074554443,
2.0417399406433105
],
[
1.948889970779419,
0.0035000001080334187,
6.153260231018066
],
[
3.926609992980957,
2.1406800746917725,
10.163200378417969
],
[
1.891890048980713,
2.1395199298858643,
8.251199722290039
],
[
2.119040012359619,
2.1212399005889893,
0.08048000186681747
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5005239851390224780022458415709554439412786626014667260373002358303166090683072251774544731662709142117363252828681974122411256349579183676117838036485867 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.015955797736699445,
-0.027833763135134904,
-0.1130745500197351
],
[
0.3482295481125381,
1.6573180424988507,
8.420361527718939
],
[
0.1185171330269128,
-0.052084251097977805,
-0.9249013812613629
],
[
-0.015976134788710312,
0.08213214398065617,
-0.1926114375968094
],
[
-0.011507559755967456,
0.026514531594466047,
0.023064080947868847
],
[
0.1992313784044609,
0.180105895806999,
0.773047370272566
],
[
-0.4144317061576824,
0.5741835244534481,
-8.498938539592123
],
[
-0.14929288116207443,
-0.27713692371022597,
0.7909778388321628
],
[
-0.05736413090936176,
-0.04276597990323304,
0.1600454243965089
],
[
-0.6345304405473655,
-1.486650970208737,
-7.4333673196010634
],
[
-0.12254633467232066,
-0.02516259736959622,
-0.8956338841453798
],
[
0.7556278779979406,
-0.6086196082060321,
7.891029853044177
]
]
| null | [
[
33.26317249593572,
0.23984788220507103,
2.3042599925991953
],
[
0.23984788220507103,
28.852921579637517,
1.1503436442739514
],
[
2.3042599925991953,
1.1503436442739514,
16.768334896811055
]
]
| true | null | null | -40.819917 | null | 3.060222 | 8.588973 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:30:53 | 7893362992556184650383565884191026704703762570354191676504816092120258765382543770208223726511349666227180251486387891102108872485026918126060908251360786 | PO_7893362992556184650383565 | null | null | null | [
"data.026_set.000_54"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9451009023236503934106176527594476297164571671390145933755419161679742414065456881519889218723966368768371352795084152842647962554172397555546459436182949 | CO_9451009023236503934106176 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.186548233032227,
0,
0
],
[
0.08659567683935165,
4.26339054107666,
0
],
[
-0.3158312439918518,
-0.017850156873464584,
11.294157981872559
]
]
| [
[
2.062849998474121,
2.1076200008392334,
4.125279903411865
],
[
4.270359992980957,
4.23291015625,
0.054019998759031296
],
[
3.9081900119781494,
0.02208000048995018,
8.262849807739258
],
[
-0.013030000030994415,
4.227590084075928,
4.155920028686523
],
[
-0.1028899997472763,
2.119529962539673,
6.209050178527832
],
[
2.098560094833374,
4.232629776000977,
2.0652899742126465
],
[
1.8774299621582031,
4.224269866943359,
10.245200157165527
],
[
0.025040000677108765,
2.1665399074554443,
2.0417399406433105
],
[
1.948889970779419,
0.0035000001080334187,
6.153260231018066
],
[
3.926609992980957,
2.1406800746917725,
10.163200378417969
],
[
1.891890048980713,
2.1395199298858643,
8.251199722290039
],
[
2.119040012359619,
2.1212399005889893,
0.08048000186681747
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5005239851390224780022458415709554439412786626014667260373002358303166090683072251774544731662709142117363252828681974122411256349579183676117838036485867 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.03153400123119354,
-0.021935999393463135,
-0.07653100043535233
],
[
0.3379899859428406,
1.6811000108718872,
8.517376899719238
],
[
0.14809800684452057,
-0.07275799661874771,
-0.9605000019073486
],
[
-0.009603999555110931,
0.10135400295257568,
-0.18317699432373047
],
[
-0.022446999326348305,
0.032175999134778976,
-0.033479999750852585
],
[
0.23424799740314484,
0.20098400115966797,
0.7809540033340454
],
[
-0.41492900252342224,
0.599137008190155,
-8.592106819152832
],
[
-0.1760459989309311,
-0.3219889998435974,
0.8203679919242859
],
[
-0.0716949999332428,
-0.05135500058531761,
0.1491519957780838
],
[
-0.630361020565033,
-1.5054019689559937,
-7.4714250564575195
],
[
-0.1270810067653656,
-0.03250499814748764,
-0.9191769957542419
],
[
0.7633619904518127,
-0.6088060140609741,
7.968544960021973
]
]
| null | [
[
41.91457748413086,
0.001932617393322289,
2.622188091278076
],
[
0.001932617393322289,
37.07805252075195,
1.1776409149169922
],
[
2.622188091278076,
1.1776409149169922,
24.875696182250977
]
]
| true | null | null | -32.489632 | null | 3.09571 | 8.68827 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:30:53 | 11943587628377256649251514770469607050526755042234879488245507339269620602383713847211813260769509461459813141016134348703813577165339204230237042264493640 | PO_1194358762837725664925151 | null | null | null | [
"data.026_set.000_54"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9451009023236503934106176527594476297164571671390145933755419161679742414065456881519889218723966368768371352795084152842647962554172397555546459436182949 | CO_9451009023236503934106176 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.298862457275391,
0,
0
],
[
3.1697325706481934,
5.320974826812744,
0
],
[
0.18501411378383636,
-0.0005728689720854163,
9.835731506347656
]
]
| [
[
2.7646100521087646,
1.8231799602508545,
9.55819034576416
],
[
1.5877900123596191,
1.7523599863052368,
2.4050400257110596
],
[
8.283530235290527,
4.587540149688721,
4.251420021057129
],
[
6.318160057067871,
3.5956499576568604,
0.7127500176429749
],
[
3.682070016860962,
1.196810007095337,
6.162610054016113
],
[
8.255459785461426,
4.377240180969238,
9.074660301208496
],
[
6.722350120544434,
2.132280111312866,
4.938990116119385
],
[
7.8538899421691895,
2.432379961013794,
7.195479869842529
],
[
9.323530197143555,
5.208099842071533,
6.792990207672119
],
[
5.756229877471924,
4.34473991394043,
6.93887996673584
],
[
4.855820178985596,
4.142330169677734,
2.3045198917388916
],
[
3.9155900478363037,
2.341749906539917,
3.7123799324035645
],
[
5.386740207672119,
1.8991999626159668,
9.021869659423828
],
[
5.206769943237305,
5.111249923706055,
4.635970115661621
],
[
4.587289810180664,
5.061299800872803,
9.291729927062988
],
[
8.685440063476562,
4.9699602127075195,
1.5158900022506714
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6896617445822836384217716577486556708824113417332388199408331474607646886562794174832587295252474431694326342731837921454966186540170712654014028210672746 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
1.1015243670959065,
1.1224757562789838,
0.8478375437731024
],
[
-0.3616868020920923,
0.0005173466974908386,
-0.3101580018982342
],
[
-0.11164309581687351,
-0.05314732808787605,
-0.05464018064031775
],
[
3.9282104492204204,
-2.5499277137750616,
-2.449136509407371
],
[
1.8771989312645674,
1.4459671069862825,
0.21843332794542256
],
[
0.7967452492860665,
0.6959997090327785,
-4.351583904573078
],
[
-1.0536078862996436,
0.12888690543315504,
-1.4107173255643635
],
[
0.036275796089330806,
0.3411742240519761,
0.7943835900799432
],
[
0.25491985801781375,
0.3099778594137833,
-0.6622867790718489
],
[
-0.11080917686312858,
-2.5612570551614238,
2.3912655839999717
],
[
-4.406711110203988,
2.9179286666315427,
3.418314853352258
],
[
-0.3122353620837604,
-1.4468433694669378,
1.218401417518237
],
[
-0.2980232318704214,
-0.8947426420332079,
-1.1844417435022168
],
[
-0.6607768129463573,
0.6913939695747724,
-1.3974691057086908
],
[
-1.0194947943856205,
-1.33453894010978,
-0.21331680607839987
],
[
0.34011140876534435,
1.1861355836959413,
3.1451161105713354
]
]
| null | [
[
6.455720113387191,
5.9022161145429175,
-7.278439294599344
],
[
5.9022161145429175,
-1.4742106789938347,
2.520812192937924
],
[
-7.278439294599344,
2.520812192937924,
22.305274652311738
]
]
| true | null | null | -53.670047 | null | 2.3714 | 6.294306 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:45:58 | 7873449985664287378741113725982935674002666588228097464147517622880718915626365869781013200482873006289280554152349573476515865798993526726912088769740410 | PO_7873449985664287378741113 | null | null | null | [
"data.011_set.000_10"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9460226016570973897468505939789628579341898252056177523494084468326549149365674416764406345537292653171375916970968292550651803295690271683182006394119543 | CO_9460226016570973897468505 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
6.298862457275391,
0,
0
],
[
3.1697325706481934,
5.320974826812744,
0
],
[
0.18501411378383636,
-0.0005728689720854163,
9.835731506347656
]
]
| [
[
2.7646100521087646,
1.8231799602508545,
9.55819034576416
],
[
1.5877900123596191,
1.7523599863052368,
2.4050400257110596
],
[
8.283530235290527,
4.587540149688721,
4.251420021057129
],
[
6.318160057067871,
3.5956499576568604,
0.7127500176429749
],
[
3.682070016860962,
1.196810007095337,
6.162610054016113
],
[
8.255459785461426,
4.377240180969238,
9.074660301208496
],
[
6.722350120544434,
2.132280111312866,
4.938990116119385
],
[
7.8538899421691895,
2.432379961013794,
7.195479869842529
],
[
9.323530197143555,
5.208099842071533,
6.792990207672119
],
[
5.756229877471924,
4.34473991394043,
6.93887996673584
],
[
4.855820178985596,
4.142330169677734,
2.3045198917388916
],
[
3.9155900478363037,
2.341749906539917,
3.7123799324035645
],
[
5.386740207672119,
1.8991999626159668,
9.021869659423828
],
[
5.206769943237305,
5.111249923706055,
4.635970115661621
],
[
4.587289810180664,
5.061299800872803,
9.291729927062988
],
[
8.685440063476562,
4.9699602127075195,
1.5158900022506714
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6896617445822836384217716577486556708824113417332388199408331474607646886562794174832587295252474431694326342731837921454966186540170712654014028210672746 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.9809650182723999,
1.2313870191574097,
0.8167960047721863
],
[
-0.38679298758506775,
0.007960000075399876,
-0.29733899235725403
],
[
-0.05426200106739998,
0.010653000324964523,
-0.006907999981194735
],
[
4.095388889312744,
-2.5743629932403564,
-2.511904001235962
],
[
1.9909509420394897,
1.3758430480957031,
0.16961899399757385
],
[
0.7215880155563354,
0.743930995464325,
-4.420866966247559
],
[
-1.1803330183029175,
0.1187639981508255,
-1.3939189910888672
],
[
-0.041207000613212585,
0.23053200542926788,
0.8720840215682983
],
[
0.28129199147224426,
0.42786601185798645,
-0.6513850092887878
],
[
0.029888000339269638,
-2.59677791595459,
2.4533300399780273
],
[
-4.557991027832031,
3.0376529693603516,
3.435620069503784
],
[
-0.3532389998435974,
-1.4759880304336548,
1.3549180030822754
],
[
-0.1511240005493164,
-0.9743549823760986,
-1.320801019668579
],
[
-0.6893810033798218,
0.7123590111732483,
-1.4284169673919678
],
[
-1.1237150430679321,
-1.3547660112380981,
-0.15789200365543365
],
[
0.43797001242637634,
1.0793019533157349,
3.087066888809204
]
]
| null | [
[
15.423192024230957,
6.180416107177734,
-7.066683769226074
],
[
6.180416107177734,
6.6206841468811035,
2.638284683227539
],
[
-7.066683769226074,
2.638284683227539,
32.23807144165039
]
]
| true | null | null | -43.466145 | null | 2.426439 | 6.465764 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:45:58 | 10983967022639826264368078629002170390237108117420781653206623531944479006438027434529111684678862174105847820202542868467855176124677402990877613592097043 | PO_1098396702263982626436807 | null | null | null | [
"data.011_set.000_10"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9460226016570973897468505939789628579341898252056177523494084468326549149365674416764406345537292653171375916970968292550651803295690271683182006394119543 | CO_9460226016570973897468505 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
7.396820068359375,
0,
0
],
[
0.06001683697104454,
7.1799798011779785,
0
],
[
0.20554906129837036,
-0.03363442420959473,
7.332442760467529
]
]
| [
[
1.7921799421310425,
3.7266499996185303,
1.8642499446868896
],
[
7.289239883422852,
4.634230136871338,
4.295849800109863
],
[
5.919710159301758,
6.6628499031066895,
3.9223599433898926
],
[
0.9462599754333496,
6.8714799880981445,
5.218790054321289
],
[
5.859769821166992,
5.756319999694824,
6.408679962158203
],
[
4.424039840698242,
3.7615699768066406,
2.5841100215911865
],
[
1.9594099521636963,
5.4329400062561035,
6.926680088043213
],
[
4.662300109863281,
7.173669815063477,
0.9436900019645691
],
[
7.28249979019165,
1.397760033607483,
3.3499999046325684
],
[
6.543280124664307,
1.3504999876022339,
6.851490020751953
],
[
2.7077300548553467,
3.475330114364624,
4.940149784088135
],
[
1.5629899501800537,
1.1102099418640137,
1.4619899988174438
],
[
6.903250217437744,
3.390860080718994,
0.2351199984550476
],
[
4.05718994140625,
2.909709930419922,
0.1376200020313263
],
[
3.321269989013672,
6.107860088348389,
3.3159799575805664
],
[
3.5300099849700928,
0.6019499897956848,
6.188429832458496
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2475490463914922917305728605827997888790372434205354669206273067086242873422450867799172334043016678668590366231324196073281974538719628797571455332285761 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.30344443438256397,
0.6955363951228865,
0.17440569199609493
],
[
1.3237991673345466,
-3.38286913812766,
-0.4414705513288467
],
[
-3.2824221489687515,
0.358047125181559,
-1.159414790236477
],
[
0.5470524749238829,
2.3183971535776156,
-1.006618798988658
],
[
0.45074541205835705,
-1.4950844033522481,
-0.06871657518370641
],
[
0.7069953648561706,
-0.0007201102577176488,
0.91104374094029
],
[
1.139495547061632,
-1.604241238605269,
1.9032025155935428
],
[
-0.531074115039221,
-0.2524695089095547,
3.7728089910242524
],
[
0.5814531701925028,
2.6350849189343313,
0.0904163627168244
],
[
-1.5136624098715856,
-7.850172340293504,
-3.3871344378342587
],
[
-0.019054460493774877,
0.07682950293737904,
0.009247350868388765
],
[
0.9618093566769822,
-0.9832738452342458,
-1.2521630972239743
],
[
2.488180985313613,
8.559997382323965,
2.939307422559688
],
[
-0.40124119606333786,
0.4663111023837495,
-0.6826544150989856
],
[
-0.5825026048765201,
0.39026045188380365,
0.020052739582884945
],
[
-1.5661299527254082,
0.06836731705075208,
-1.822312372904477
]
]
| null | [
[
-10.143469282746189,
3.5489895946741115,
2.9633933503162346
],
[
3.5489895946741115,
10.98634866451319,
3.887774603067028
],
[
2.9633933503162346,
3.887774603067028,
-6.8421144655682005
]
]
| true | null | null | -49.827731 | null | 2.908046 | 9.38638 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:01:37 | 9242897454173324203360575394303057436489478824675553959942903054228546816481220410735202276756234561415226582790565317990645228134771235573356781507584862 | PO_9242897454173324203360575 | null | null | null | [
"data.020_set.000_2"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9460859531318497550496559149639955552014506869442720461420722143288460320549346305863449190298533084452470634923295953638517523229922866576742047757458062 | CO_9460859531318497550496559 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
7.396820068359375,
0,
0
],
[
0.06001683697104454,
7.1799798011779785,
0
],
[
0.20554906129837036,
-0.03363442420959473,
7.332442760467529
]
]
| [
[
1.7921799421310425,
3.7266499996185303,
1.8642499446868896
],
[
7.289239883422852,
4.634230136871338,
4.295849800109863
],
[
5.919710159301758,
6.6628499031066895,
3.9223599433898926
],
[
0.9462599754333496,
6.8714799880981445,
5.218790054321289
],
[
5.859769821166992,
5.756319999694824,
6.408679962158203
],
[
4.424039840698242,
3.7615699768066406,
2.5841100215911865
],
[
1.9594099521636963,
5.4329400062561035,
6.926680088043213
],
[
4.662300109863281,
7.173669815063477,
0.9436900019645691
],
[
7.28249979019165,
1.397760033607483,
3.3499999046325684
],
[
6.543280124664307,
1.3504999876022339,
6.851490020751953
],
[
2.7077300548553467,
3.475330114364624,
4.940149784088135
],
[
1.5629899501800537,
1.1102099418640137,
1.4619899988174438
],
[
6.903250217437744,
3.390860080718994,
0.2351199984550476
],
[
4.05718994140625,
2.909709930419922,
0.1376200020313263
],
[
3.321269989013672,
6.107860088348389,
3.3159799575805664
],
[
3.5300099849700928,
0.6019499897956848,
6.188429832458496
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2475490463914922917305728605827997888790372434205354669206273067086242873422450867799172334043016678668590366231324196073281974538719628797571455332285761 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.272381991147995,
0.663336992263794,
0.35316699743270874
],
[
1.4317940473556519,
-3.4821810722351074,
-0.36497899889945984
],
[
-3.363111972808838,
0.34950798749923706,
-1.1065349578857422
],
[
0.4758079946041107,
2.271505117416382,
-1.05207097530365
],
[
0.6056050062179565,
-1.437214970588684,
-0.10701599717140198
],
[
0.7432739734649658,
0.13519099354743958,
0.976082980632782
],
[
1.0607750415802002,
-1.6733540296554565,
1.8733789920806885
],
[
-0.6823999881744385,
-0.17629000544548035,
3.8307769298553467
],
[
0.6597149968147278,
2.782586097717285,
0.11960600316524506
],
[
-1.6295089721679688,
-8.01748275756836,
-3.4698710441589355
],
[
-0.006444000173360109,
0.16983400285243988,
-0.11763600260019302
],
[
1.084007978439331,
-0.9712269902229309,
-1.4609520435333252
],
[
2.497915029525757,
8.620401382446289,
2.9907848834991455
],
[
-0.46132099628448486,
0.4152910113334656,
-0.6696810126304626
],
[
-0.6458770036697388,
0.34134000539779663,
0.041937001049518585
],
[
-1.4978489875793457,
0.008756999857723713,
-1.8369929790496826
]
]
| null | [
[
-3.270393133163452,
3.713771343231201,
2.881758451461792
],
[
3.713771343231201,
18.662179946899414,
4.027923583984375
],
[
2.881758451461792,
4.027923583984375,
0.6283462643623352
]
]
| true | null | null | -41.396542 | null | 2.975027 | 9.460216 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:01:37 | 1651269387640932324864374552532323918377854565493109385248141907369219818668485107242015681347650508826516288040979960764602429143496625649304594521143968 | PO_1651269387640932324864374 | null | null | null | [
"data.020_set.000_2"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9460859531318497550496559149639955552014506869442720461420722143288460320549346305863449190298533084452470634923295953638517523229922866576742047757458062 | CO_9460859531318497550496559 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
7.479599952697754,
0,
0
],
[
0,
7.479599952697754,
0
],
[
0,
0,
7.479599952697754
]
]
| [
[
3.7412099838256836,
5.603549957275391,
5.609640121459961
],
[
7.476089954376221,
1.8807100057601929,
1.854699969291687
],
[
5.612269878387451,
0.003800000064074993,
5.607590198516846
],
[
1.8675199747085571,
3.7327499389648438,
1.8639400005340576
],
[
7.478630065917969,
3.742340087890625,
3.7385799884796143
],
[
5.608689785003662,
3.732419967651367,
5.605639934539795
],
[
5.606500148773193,
1.8705799579620361,
7.478169918060303
],
[
0.0036800000816583633,
5.6133198738098145,
5.6184000968933105
],
[
3.7402000427246094,
1.8727200031280518,
5.6123199462890625
],
[
3.731790065765381,
3.7429399490356445,
0.00848000030964613
],
[
3.7293899059295654,
7.478670120239258,
0.002420000033453107
],
[
1.8726500272750854,
5.6128997802734375,
7.475570201873779
],
[
5.617459774017334,
0.0017600000137463212,
1.8744800090789795
],
[
5.5980401039123535,
3.739799976348877,
1.8708699941635132
],
[
7.476190090179443,
7.47415018081665,
3.7358999252319336
],
[
7.47484016418457,
3.7482500076293945,
7.476980209350586
],
[
1.8687599897384644,
3.7316300868988037,
5.608829975128174
],
[
5.607069969177246,
5.612070083618164,
3.742000102996826
],
[
0.004619999788701534,
7.475510120391846,
0.0034199999645352364
],
[
3.735960006713867,
3.741420030593872,
3.743299961090088
],
[
3.7420198917388916,
1.8601399660110474,
1.878190040588379
],
[
1.8766100406646729,
0.0001900000061141327,
1.867650032043457
],
[
0.0003699999942909926,
5.612249851226807,
1.869920015335083
],
[
3.747649908065796,
5.611239910125732,
1.87336003780365
],
[
5.6161699295043945,
5.610350131988525,
7.4770002365112305
],
[
3.7400400638580322,
0.004689999856054783,
3.7384300231933594
],
[
0.00011999999696854502,
1.8654199838638306,
5.598800182342529
],
[
5.611609935760498,
1.8720099925994873,
3.7338500022888184
],
[
1.874250054359436,
7.475299835205078,
5.616580009460449
],
[
1.8663899898529053,
5.6128997802734375,
3.753190040588379
],
[
1.8728100061416626,
1.8705400228500366,
3.7368900775909424
],
[
1.8739800453186035,
1.8672499656677246,
7.478099822998047
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13221025006092799308748034180369244046934826151888468830303303837162178169985883041907239736445984235948321957871980009086265657942253140380212463673809003 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.11068918530761689,
0.10829476420996272,
0.0644502481499277
],
[
0.10185586016748888,
-0.19228747220600864,
0.2527887042369754
],
[
-0.13504683256805386,
-0.061643914734885785,
0.11484160170908443
],
[
0.05213422908322667,
0.2823237248526781,
0.18587164888742405
],
[
0.012154236579557729,
0.03942886991158383,
-0.05159304983613507
],
[
0.02844732148628055,
0.14862858079340902,
0.10377400009524489
],
[
0.005423692529414614,
-0.05824374153077727,
-0.022689236877971995
],
[
-0.1462221215506503,
-0.11349628683506785,
-0.23247592236226292
],
[
0.03351777781347925,
-0.09389025742446239,
-0.04138484218724275
],
[
0.177706330858861,
-0.05287653406278872,
-0.13425383590194076
],
[
0.4721153247318729,
-0.04890055882369624,
-0.05404739073191
],
[
0.006109034510520001,
-0.20727797498064415,
0.20282839813861317
],
[
-0.12293580566803851,
-0.03035141304290517,
-0.22571316545727343
],
[
0.18685033000958762,
0.056743359407515764,
-0.02437110901496307
],
[
0.21949709978868126,
0.19794753377441857,
0.004202398659376919
],
[
0.06834075657083492,
-0.205526596183386,
-0.05607642874975839
],
[
-0.06979972808201027,
0.08779434581285266,
0.07435113559612327
],
[
0.08557128607664577,
-0.08945118770413037,
0.07259746738475706
],
[
-0.11057806531848223,
0.23557948461618441,
-0.05436336949386542
],
[
-0.03629073038370829,
-0.0023678623255162477,
-0.11562815281274304
],
[
-0.0029677055156801056,
0.20911387654434754,
-0.2007366280269682
],
[
-0.2437284479864225,
-0.06729685468626194,
0.19001481689118094
],
[
0.10069116636033916,
-0.15686622593060598,
0.0680719662339943
],
[
-0.23692285022772827,
0.0039323868658937555,
0.008842169363000939
],
[
-0.27016672374323303,
0.06105832673319004,
0.01210728315572446
],
[
-0.010265840451446712,
-0.14977986554975306,
0.1879599617883344
],
[
0.06067974246398433,
0.012978256971464068,
0.23423899527209557
],
[
0.02443145816488435,
-0.0068044738263689595,
0.07602859292795248
],
[
-0.06663495071205243,
0.20369697797333064,
-0.25475009877157395
],
[
0.08693009974606523,
-0.08982019753511117,
-0.3531540669821374
],
[
-0.20177007695994315,
-0.1144388433291071,
0.0009069328107380767
],
[
-0.17985106127225295,
0.09380379276420023,
-0.03264901706861252
]
]
| null | [
[
251.70670811448022,
0.0015397691589437855,
0.005084329409470979
],
[
0.0015397691589437855,
251.70266703678365,
-0.0027047218235922705
],
[
0.005084329409470979,
-0.0027047218235922705,
251.70955465325397
]
]
| true | null | null | -94.932408 | null | 0.231628 | 0.477708 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:54:31 | 13217668218643148326887594158525368468737667318973998507349365980308623597104084559426516918624901819928500976619816511051073143784165151509131699132670249 | PO_1321766821864314832688759 | null | null | null | [
"deepmd_set.000_404"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 946131019044048890162187236525149638416771570893784942012227642074729363802274984101943887304500595183160992026106370486454098459502598723024176592663961 | CO_9461310190440488901621872 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
7.479599952697754,
0,
0
],
[
0,
7.479599952697754,
0
],
[
0,
0,
7.479599952697754
]
]
| [
[
3.7412099838256836,
5.603549957275391,
5.609640121459961
],
[
7.476089954376221,
1.8807100057601929,
1.854699969291687
],
[
5.612269878387451,
0.003800000064074993,
5.607590198516846
],
[
1.8675199747085571,
3.7327499389648438,
1.8639400005340576
],
[
7.478630065917969,
3.742340087890625,
3.7385799884796143
],
[
5.608689785003662,
3.732419967651367,
5.605639934539795
],
[
5.606500148773193,
1.8705799579620361,
7.478169918060303
],
[
0.0036800000816583633,
5.6133198738098145,
5.6184000968933105
],
[
3.7402000427246094,
1.8727200031280518,
5.6123199462890625
],
[
3.731790065765381,
3.7429399490356445,
0.00848000030964613
],
[
3.7293899059295654,
7.478670120239258,
0.002420000033453107
],
[
1.8726500272750854,
5.6128997802734375,
7.475570201873779
],
[
5.617459774017334,
0.0017600000137463212,
1.8744800090789795
],
[
5.5980401039123535,
3.739799976348877,
1.8708699941635132
],
[
7.476190090179443,
7.47415018081665,
3.7358999252319336
],
[
7.47484016418457,
3.7482500076293945,
7.476980209350586
],
[
1.8687599897384644,
3.7316300868988037,
5.608829975128174
],
[
5.607069969177246,
5.612070083618164,
3.742000102996826
],
[
0.004619999788701534,
7.475510120391846,
0.0034199999645352364
],
[
3.735960006713867,
3.741420030593872,
3.743299961090088
],
[
3.7420198917388916,
1.8601399660110474,
1.878190040588379
],
[
1.8766100406646729,
0.0001900000061141327,
1.867650032043457
],
[
0.0003699999942909926,
5.612249851226807,
1.869920015335083
],
[
3.747649908065796,
5.611239910125732,
1.87336003780365
],
[
5.6161699295043945,
5.610350131988525,
7.4770002365112305
],
[
3.7400400638580322,
0.004689999856054783,
3.7384300231933594
],
[
0.00011999999696854502,
1.8654199838638306,
5.598800182342529
],
[
5.611609935760498,
1.8720099925994873,
3.7338500022888184
],
[
1.874250054359436,
7.475299835205078,
5.616580009460449
],
[
1.8663899898529053,
5.6128997802734375,
3.753190040588379
],
[
1.8728100061416626,
1.8705400228500366,
3.7368900775909424
],
[
1.8739800453186035,
1.8672499656677246,
7.478099822998047
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13221025006092799308748034180369244046934826151888468830303303837162178169985883041907239736445984235948321957871980009086265657942253140380212463673809003 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.10916899889707565,
0.10744799673557281,
0.06381499767303467
],
[
0.10130000114440918,
-0.19448700547218323,
0.25940099358558655
],
[
-0.1374170035123825,
-0.058267999440431595,
0.11298000067472458
],
[
0.05783899873495102,
0.2845430076122284,
0.18803299963474274
],
[
0.013807999901473522,
0.04225900024175644,
-0.051389001309871674
],
[
0.028988000005483627,
0.14786900579929352,
0.10400299727916718
],
[
0.0033919999841600657,
-0.05842899903655052,
-0.020333999767899513
],
[
-0.14803500473499298,
-0.11216499656438828,
-0.23418599367141724
],
[
0.033518001437187195,
-0.0915130004286766,
-0.04592299833893776
],
[
0.18147900700569153,
-0.053557999432086945,
-0.1369049996137619
],
[
0.47394299507141113,
-0.05121399834752083,
-0.0530720017850399
],
[
0.0029430000577121973,
-0.20754100382328033,
0.1981080025434494
],
[
-0.12673799693584442,
-0.030496999621391296,
-0.22617700695991516
],
[
0.18945899605751038,
0.05714000016450882,
-0.022864999249577522
],
[
0.22126899659633636,
0.19836199283599854,
0.0023040000814944506
],
[
0.07224299758672714,
-0.20515400171279907,
-0.05649099871516228
],
[
-0.07002799957990646,
0.0907450020313263,
0.07766900211572647
],
[
0.08831600099802017,
-0.09086299687623978,
0.07465600222349167
],
[
-0.105444997549057,
0.23297899961471558,
-0.053419001400470734
],
[
-0.036483000963926315,
-0.005247999913990498,
-0.12019400298595428
],
[
-0.0019330000504851341,
0.2101459950208664,
-0.20350800454616547
],
[
-0.24894599616527557,
-0.06404999643564224,
0.1879110038280487
],
[
0.09695599973201752,
-0.16314800083637238,
0.06417500227689743
],
[
-0.23902499675750732,
0.008983000181615353,
0.009929000400006771
],
[
-0.27319300174713135,
0.06101899966597557,
0.011865000240504742
],
[
-0.007701000198721886,
-0.15207499265670776,
0.1886100023984909
],
[
0.06036100164055824,
0.011394999921321869,
0.24264700710773468
],
[
0.02329299971461296,
-0.00788899976760149,
0.07692299783229828
],
[
-0.06824199855327606,
0.20874300599098206,
-0.25519299507141113
],
[
0.0890830010175705,
-0.09138599783182144,
-0.35306400060653687
],
[
-0.20445600152015686,
-0.11674399673938751,
0.0010580000234767795
],
[
-0.17975300550460815,
0.09260199964046478,
-0.031376998871564865
]
]
| null | [
[
288.87603759765625,
0.0015409081242978573,
0.005077161826193333
],
[
0.0015409081242978573,
288.8713073730469,
-0.002690059831365943
],
[
0.005077161826193333,
-0.002690059831365943,
288.8779296875
]
]
| true | null | null | -65.034302 | null | 0.233426 | 0.479647 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:54:31 | 9218370083343968525621157814391250785546706756950218561234579517672355244277241643153550863324101086665665680026540065929870069289692194704753930043605543 | PO_9218370083343968525621157 | null | null | null | [
"deepmd_set.000_404"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 946131019044048890162187236525149638416771570893784942012227642074729363802274984101943887304500595183160992026106370486454098459502598723024176592663961 | CO_9461310190440488901621872 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
7.963639736175537,
0,
0
],
[
0.15464283525943756,
7.814692497253418,
0
],
[
0.06379605084657669,
0.14606410264968872,
7.619453430175781
]
]
| [
[
4.099510192871094,
3.990989923477173,
3.8171401023864746
],
[
2.1026599407196045,
5.889120101928711,
0.018239999189972878
],
[
2.078969955444336,
2.110909938812256,
7.606379985809326
],
[
6.012790203094482,
1.9664299488067627,
0.00494999997317791
],
[
4.052919864654541,
1.991320013999939,
1.90461003780365
],
[
4.062729835510254,
0.14653000235557556,
7.604800224304199
],
[
6.067560195922852,
3.935189962387085,
1.9300800561904907
],
[
2.047600030899048,
2.0293099880218506,
3.807950019836426
],
[
8.103630065917969,
5.95989990234375,
5.6997599601745605
],
[
0.035590000450611115,
0.08568999916315079,
3.827270030975342
],
[
4.073209762573242,
2.0525801181793213,
5.715680122375488
],
[
2.128880023956299,
5.9516401290893555,
3.81643009185791
],
[
8.000630378723145,
0.15678000450134277,
7.607769966125488
],
[
2.15733003616333,
7.83473014831543,
1.899530053138733
],
[
4.180300235748291,
7.870090007781982,
3.787839889526367
],
[
6.160369873046875,
6.00669002532959,
7.617579936981201
],
[
8.049630165100098,
2.0887200832366943,
5.713990211486816
],
[
2.102180004119873,
3.9040799140930176,
1.9216099977493286
],
[
5.986259937286377,
0.04366999864578247,
1.908120036125183
],
[
4.133500099182129,
5.905159950256348,
1.9208099842071533
],
[
8.068320274353027,
3.9704699516296387,
3.8205299377441406
],
[
2.04682993888855,
0.11417999863624573,
5.7141900062561035
],
[
4.140880107879639,
5.957930088043213,
5.703169822692871
],
[
6.012899875640869,
0.11767999827861786,
5.714360237121582
],
[
0.06656999886035919,
2.005079984664917,
1.8936799764633179
],
[
0.1457200050354004,
5.877540111541748,
1.902649998664856
],
[
2.1120100021362305,
4.009459972381592,
5.722390174865723
],
[
8.03518009185791,
3.8953800201416016,
0.015209999866783619
],
[
6.114500045776367,
5.9275898933410645,
3.8194398880004883
],
[
4.115320205688477,
4.05702018737793,
7.611259937286377
],
[
6.0996198654174805,
4.0336198806762695,
5.6699299812316895
],
[
6.032100200653076,
2.0051300525665283,
3.805609941482544
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4626558987557078507387846975482993786032581214420590508145253331765702274969281412528458815561521610437630618861410251553123919174397869795243442818672292 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.3556290024149582,
-0.2570234060000501,
-0.05500028247680725
],
[
0.032432345798501676,
-0.42889578663052735,
-0.22341928331462396
],
[
0.31229738912165333,
-0.4012887504190472,
0.203920519442688
],
[
-0.07365245940336838,
0.17010595878578547,
-0.20457331411356272
],
[
-0.3089948611336806,
-0.07894562058184795,
-0.08845608410659099
],
[
-0.23786316178256675,
-0.040380579022685374,
0.24666537863660465
],
[
-0.045290048537839814,
0.17283501345583063,
-0.321744709784075
],
[
0.3621771003097051,
-0.28621231017043236,
0.09600367090390079
],
[
0.39047671443756526,
0.10911712829142069,
0.3506218765169674
],
[
-0.08934315352739808,
-0.06786812035436995,
-0.2879884035212932
],
[
-0.09731121336978409,
0.1845677113029885,
-0.14596249399907632
],
[
0.02447252637920685,
-0.33620912486778365,
-0.0321419553373236
],
[
0.2484254388583741,
-0.1364112593144107,
0.07468575844842945
],
[
0.014077879796489959,
0.4086376170613439,
-0.06521508667454035
],
[
-0.31704988721491545,
0.2948482226770863,
0.3019509204211367
],
[
-0.10475546659153458,
-0.18658391881534486,
0.10587626674087403
],
[
-0.14306464907930203,
-0.3047614720803712,
0.06835590274140636
],
[
0.005961100423160143,
0.6616141805279576,
-0.18498929750673132
],
[
0.3574928903898224,
-0.2193417779320438,
-0.07642414408205604
],
[
-0.22213895994036542,
-0.23042877347324348,
-0.38894837563031537
],
[
0.20677684445120853,
0.15386582621877723,
-0.3202438276178707
],
[
-0.08091771559241961,
-0.019515224829330477,
0.05199444991747024
],
[
-0.14456878033457368,
0.20317509965871625,
0.2868242731593351
],
[
0.08933757648223536,
-0.1007888074638612,
-0.027803318205436245
],
[
-0.1474960643130311,
-0.4252638978113233,
0.2680642473552903
],
[
-0.19307367471177228,
0.1977595200300798,
0.13675890144898065
],
[
0.05205842244530137,
0.35099450155074047,
-0.08801982597094403
],
[
-0.018241854481562705,
0.431057252984547,
-0.25201178681934233
],
[
0.29726869497887026,
0.3792162438753931,
-0.4014221574693119
],
[
0.1660235282418162,
0.10263959581749996,
0.108688276061954
],
[
-0.13744828685638152,
-0.43550610327658645,
0.7998968338484467
],
[
0.15759978912742578,
0.1349350585160349,
0.06399110354581299
]
]
| null | [
[
104.20083193920509,
-3.9780161677052095,
-2.255652001157033
],
[
-3.9780161677052095,
109.47687676751775,
-6.552887765857947
],
[
-2.255652001157033,
-6.552887765857947,
112.47199238065629
]
]
| true | null | null | -116.464181 | null | 0.401628 | 0.921082 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:34:59 | 859255739603169820536735750005151763969648087924035623935722369046390543687068586725746099340804117967412975881119197190979164772832014693915196853271898 | PO_8592557396031698205367357 | null | null | null | [
"deepmd_set.000_651"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 946859722129178600810325838235450172580898443451932278685909751067762804205032056945210217449263675810519045604503681778824165193228406402444075086958181 | CO_9468597221291786008103258 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_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 | [
[
7.963639736175537,
0,
0
],
[
0.15464283525943756,
7.814692497253418,
0
],
[
0.06379605084657669,
0.14606410264968872,
7.619453430175781
]
]
| [
[
4.099510192871094,
3.990989923477173,
3.8171401023864746
],
[
2.1026599407196045,
5.889120101928711,
0.018239999189972878
],
[
2.078969955444336,
2.110909938812256,
7.606379985809326
],
[
6.012790203094482,
1.9664299488067627,
0.00494999997317791
],
[
4.052919864654541,
1.991320013999939,
1.90461003780365
],
[
4.062729835510254,
0.14653000235557556,
7.604800224304199
],
[
6.067560195922852,
3.935189962387085,
1.9300800561904907
],
[
2.047600030899048,
2.0293099880218506,
3.807950019836426
],
[
8.103630065917969,
5.95989990234375,
5.6997599601745605
],
[
0.035590000450611115,
0.08568999916315079,
3.827270030975342
],
[
4.073209762573242,
2.0525801181793213,
5.715680122375488
],
[
2.128880023956299,
5.9516401290893555,
3.81643009185791
],
[
8.000630378723145,
0.15678000450134277,
7.607769966125488
],
[
2.15733003616333,
7.83473014831543,
1.899530053138733
],
[
4.180300235748291,
7.870090007781982,
3.787839889526367
],
[
6.160369873046875,
6.00669002532959,
7.617579936981201
],
[
8.049630165100098,
2.0887200832366943,
5.713990211486816
],
[
2.102180004119873,
3.9040799140930176,
1.9216099977493286
],
[
5.986259937286377,
0.04366999864578247,
1.908120036125183
],
[
4.133500099182129,
5.905159950256348,
1.9208099842071533
],
[
8.068320274353027,
3.9704699516296387,
3.8205299377441406
],
[
2.04682993888855,
0.11417999863624573,
5.7141900062561035
],
[
4.140880107879639,
5.957930088043213,
5.703169822692871
],
[
6.012899875640869,
0.11767999827861786,
5.714360237121582
],
[
0.06656999886035919,
2.005079984664917,
1.8936799764633179
],
[
0.1457200050354004,
5.877540111541748,
1.902649998664856
],
[
2.1120100021362305,
4.009459972381592,
5.722390174865723
],
[
8.03518009185791,
3.8953800201416016,
0.015209999866783619
],
[
6.114500045776367,
5.9275898933410645,
3.8194398880004883
],
[
4.115320205688477,
4.05702018737793,
7.611259937286377
],
[
6.0996198654174805,
4.0336198806762695,
5.6699299812316895
],
[
6.032100200653076,
2.0051300525665283,
3.805609941482544
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4626558987557078507387846975482993786032581214420590508145253331765702274969281412528458815561521610437630618861410251553123919174397869795243442818672292 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.364003986120224,
-0.2608560025691986,
-0.05290500074625015
],
[
0.03283900022506714,
-0.44590699672698975,
-0.22978200018405914
],
[
0.3228340148925781,
-0.4151729941368103,
0.20759999752044678
],
[
-0.074692003428936,
0.1695840060710907,
-0.20584599673748016
],
[
-0.32175299525260925,
-0.08445200324058533,
-0.09209299832582474
],
[
-0.2446880042552948,
-0.040849000215530396,
0.2598330080509186
],
[
-0.04747999832034111,
0.17634299397468567,
-0.3119570016860962
],
[
0.3760010004043579,
-0.29441699385643005,
0.10198300331830978
],
[
0.4059619903564453,
0.11220400035381317,
0.35965999960899353
],
[
-0.09227299690246582,
-0.07182200253009796,
-0.2892700135707855
],
[
-0.10199400037527084,
0.19295699894428253,
-0.1485079973936081
],
[
0.029895000159740448,
-0.3473530113697052,
-0.0409960001707077
],
[
0.2612600028514862,
-0.13816699385643005,
0.06973899900913239
],
[
0.01669199950993061,
0.42595601081848145,
-0.06741499900817871
],
[
-0.32826200127601624,
0.29927900433540344,
0.3120200037956238
],
[
-0.10971000045537949,
-0.19153200089931488,
0.10235899686813354
],
[
-0.14560699462890625,
-0.3124670088291168,
0.0735040009021759
],
[
0.00027099999715574086,
0.6864629983901978,
-0.1919800043106079
],
[
0.36555901169776917,
-0.2223840057849884,
-0.08059299737215042
],
[
-0.23555999994277954,
-0.23612500727176666,
-0.3911750018596649
],
[
0.21101200580596924,
0.15443900227546692,
-0.330814003944397
],
[
-0.08748500049114227,
-0.01959500089287758,
0.05471299961209297
],
[
-0.14324000477790833,
0.21331599354743958,
0.2860510051250458
],
[
0.09119699895381927,
-0.10857900232076645,
-0.029082000255584717
],
[
-0.15591800212860107,
-0.43182599544525146,
0.2717820107936859
],
[
-0.20150500535964966,
0.20303800702095032,
0.14549000561237335
],
[
0.0521790012717247,
0.3576059937477112,
-0.09266100078821182
],
[
-0.012612000107765198,
0.43911200761795044,
-0.25895199179649353
],
[
0.30545398592948914,
0.3890329897403717,
-0.4058539867401123
],
[
0.17132699489593506,
0.1037219986319542,
0.10890000313520432
],
[
-0.14183300733566284,
-0.446276992559433,
0.8045859932899475
],
[
0.16617299616336823,
0.14467300474643707,
0.06159700080752373
]
]
| null | [
[
135.8724365234375,
-4.461681365966797,
-2.465392589569092
],
[
-4.461681365966797,
141.16384887695312,
-7.024348258972168
],
[
-2.465392589569092,
-7.024348258972168,
143.38394165039062
]
]
| true | null | null | -90.88044 | null | 0.412131 | 0.930934 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:34:59 | 8944180373856253768780655083278784176065809577752940412831564910558897099640072402937392630834263090316796462596129972556907321650603019646546668802707224 | PO_8944180373856253768780655 | null | null | null | [
"deepmd_set.000_651"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 946859722129178600810325838235450172580898443451932278685909751067762804205032056945210217449263675810519045604503681778824165193228406402444075086958181 | CO_9468597221291786008103258 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.411099433898926,
0,
0
],
[
2.5831503868103027,
4.651916980743408,
0
],
[
0.1223905012011528,
-0.1142478957772255,
8.796293258666992
]
]
| [
[
1.3624399900436401,
0.7367799878120422,
2.220720052719116
],
[
1.4528199434280396,
0.6794499754905701,
6.582479953765869
],
[
2.770319938659668,
-0.05635000020265579,
4.397500038146973
],
[
2.7009201049804688,
0.006719999946653843,
0.00009999999747378752
],
[
6.7194600105285645,
2.2694098949432373,
4.4222798347473145
],
[
4.043429851531982,
0.7327499985694885,
2.185849905014038
],
[
5.3786301612854,
3.076469898223877,
2.207469940185547
],
[
4.165450096130371,
0.7042199969291687,
6.591989994049072
],
[
2.6511600017547607,
3.0269200801849365,
2.208590030670166
],
[
4.123799800872803,
2.2294199466705322,
8.77655029296875
],
[
4.046309947967529,
2.2643001079559326,
4.394979953765869
],
[
6.813370227813721,
2.219249963760376,
8.791009902954102
],
[
2.722090005874634,
3.0230700969696045,
6.600979804992676
],
[
2.6706600189208984,
4.585820198059082,
4.414470195770264
],
[
5.5192999839782715,
-0.09032999724149704,
8.777959823608398
],
[
5.415750026702881,
3.01747989654541,
6.600510120391846
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5918889434291981304204633796190564321531918249235638796548540569373004883748033394946002362421063082879213590945570442489743924994872883505019669530297434 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.5462518175959058,
-0.3306963124515684,
-0.43105339547408594
],
[
0.19998702301642818,
0.2886770180507674,
0.4110607095226306
],
[
0.19043670386601808,
0.1038763546197055,
0.09585259480614304
],
[
-0.20697028077178145,
0.21115669136710885,
-0.06931532064676321
],
[
0.5650051613143036,
0.20897521294033675,
-0.2188899663329391
],
[
0.9552321482004705,
0.13778116117387318,
0.1439200216045921
],
[
-0.4001700929706953,
-0.4717329663911516,
-0.2364411413615271
],
[
-0.40661065838701116,
-0.334367266148232,
-0.06975567881120055
],
[
0.29252034824310114,
0.7825313465347006,
-0.2193039324338765
],
[
-0.4248420934096029,
0.025384557977028245,
0.5926382149003818
],
[
-0.22717290574178428,
-0.10165681057775117,
-0.06444691071768689
],
[
0.23906613724382725,
-0.021776977343751378,
0.10600384568026888
],
[
-0.16177750091081888,
-0.2579224976388162,
-0.07080649239645069
],
[
-0.706615154979422,
-0.1805324482482728,
-0.5119624378912208
],
[
0.16422606114053268,
-0.2918306620516315,
0.5897617791338894
],
[
0.4739418987301794,
0.23211556219467366,
-0.04726885214972415
]
]
| null | [
[
85.97726042751815,
3.698442306092429,
-1.8244033338162888
],
[
3.698442306092429,
89.45660337637386,
1.617607157171244
],
[
-1.8244033338162888,
1.617607157171244,
95.02044121419613
]
]
| true | null | null | -53.214148 | null | 0.574156 | 0.975789 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:36:04 | 5118741459810677174089455152302265582408961656945009963812437008658663804917192617281213975443600315771220582979678479415002330794366730020638432953075836 | PO_5118741459810677174089455 | null | null | null | [
"deepmd_set.000_614"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9473919329577059221949840308861086403610178777506919109746217900373576659438060711957665117408897258140859648522624114953080844795689422612656568255536574 | CO_9473919329577059221949840 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.411099433898926,
0,
0
],
[
2.5831503868103027,
4.651916980743408,
0
],
[
0.1223905012011528,
-0.1142478957772255,
8.796293258666992
]
]
| [
[
1.3624399900436401,
0.7367799878120422,
2.220720052719116
],
[
1.4528199434280396,
0.6794499754905701,
6.582479953765869
],
[
2.770319938659668,
-0.05635000020265579,
4.397500038146973
],
[
2.7009201049804688,
0.006719999946653843,
0.00009999999747378752
],
[
6.7194600105285645,
2.2694098949432373,
4.4222798347473145
],
[
4.043429851531982,
0.7327499985694885,
2.185849905014038
],
[
5.3786301612854,
3.076469898223877,
2.207469940185547
],
[
4.165450096130371,
0.7042199969291687,
6.591989994049072
],
[
2.6511600017547607,
3.0269200801849365,
2.208590030670166
],
[
4.123799800872803,
2.2294199466705322,
8.77655029296875
],
[
4.046309947967529,
2.2643001079559326,
4.394979953765869
],
[
6.813370227813721,
2.219249963760376,
8.791009902954102
],
[
2.722090005874634,
3.0230700969696045,
6.600979804992676
],
[
2.6706600189208984,
4.585820198059082,
4.414470195770264
],
[
5.5192999839782715,
-0.09032999724149704,
8.777959823608398
],
[
5.415750026702881,
3.01747989654541,
6.600510120391846
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5918889434291981304204633796190564321531918249235638796548540569373004883748033394946002362421063082879213590945570442489743924994872883505019669530297434 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.5360720157623291,
-0.3389360010623932,
-0.4368720054626465
],
[
0.21496999263763428,
0.28970998525619507,
0.41948699951171875
],
[
0.17430900037288666,
0.11381799727678299,
0.09391099959611893
],
[
-0.22164399921894073,
0.2265550047159195,
-0.06703399866819382
],
[
0.5586410164833069,
0.20661699771881104,
-0.21688300371170044
],
[
0.9906010031700134,
0.13012200593948364,
0.14186300337314606
],
[
-0.3989480137825012,
-0.48396798968315125,
-0.2436479926109314
],
[
-0.3821290135383606,
-0.33783701062202454,
-0.07783199846744537
],
[
0.30521100759506226,
0.7864609956741333,
-0.2272299975156784
],
[
-0.44808200001716614,
0.031867001205682755,
0.6028680205345154
],
[
-0.24811699986457825,
-0.09761299937963486,
-0.0634550005197525
],
[
0.22428500652313232,
-0.017026999965310097,
0.1156340017914772
],
[
-0.14462000131607056,
-0.2626500129699707,
-0.07220199704170227
],
[
-0.7355960011482239,
-0.17885300517082214,
-0.522832989692688
],
[
0.15233400464057922,
-0.2956719994544983,
0.6013399958610535
],
[
0.49486199021339417,
0.22738799452781677,
-0.04712099954485893
]
]
| null | [
[
103.36697387695312,
3.750662088394165,
-1.7923989295959473
],
[
3.750662088394165,
106.8355484008789,
1.5792758464813232
],
[
-1.7923989295959473,
1.5792758464813232,
112.63763427734375
]
]
| true | null | null | -39.282242 | null | 0.582646 | 1.009132 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:36:04 | 5486293382662315779397482428214404690129094824111732872592208891848469927197326613167126734164728206126321893004008512156727121122710230852741385098506980 | PO_5486293382662315779397482 | null | null | null | [
"deepmd_set.000_614"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9473919329577059221949840308861086403610178777506919109746217900373576659438060711957665117408897258140859648522624114953080844795689422612656568255536574 | CO_9473919329577059221949840 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.518826961517334,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
12.659867286682129
]
]
| [
[
5.242800235748291,
3.8525900840759277,
2.3817501068115234
],
[
1.9334700107574463,
3.892819881439209,
12.097800254821777
],
[
3.5392000675201416,
3.8536698818206787,
5.498859882354736
],
[
2.8529200553894043,
0.10649999976158142,
2.0370399951934814
],
[
3.9553298950195312,
1.982069969177246,
0.7940899729728699
],
[
1.416599988937378,
1.8407100439071655,
3.610610008239746
],
[
0.964169979095459,
1.903480052947998,
0.8322499990463257
],
[
3.100219964981079,
0.35275998711586,
8.979269981384277
],
[
3.717180013656616,
2.030410051345825,
10.659099578857422
],
[
1.7241899967193604,
1.7956000566482544,
7.337759971618652
],
[
0.49136000871658325,
0.07473000138998032,
9.076149940490723
],
[
4.160769939422607,
2.0211799144744873,
3.909600019454956
],
[
4.755030155181885,
0.17531000077724457,
11.840299606323242
],
[
4.607639789581299,
1.5509099960327148,
7.243760108947754
],
[
0.7441700100898743,
3.757270097732544,
5.807229995727539
],
[
0.9455599784851074,
2.0291900634765625,
10.4931001663208
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3870588067967843091911961159379228184478420519533471846272906692938997113308774898767294420490318262652432119869059764673420947240368765857107562375602024 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
4.2643609046936035,
0.4105899930000305,
0.7358430027961731
],
[
1.6163749694824219,
-0.09943299740552902,
-1.234186053276062
],
[
-1.6308610439300537,
0.08023100346326828,
0.9825890064239502
],
[
-4.832253932952881,
-1.0781350135803223,
1.8902150392532349
],
[
-1.5266740322113037,
1.7383519411087036,
-0.42188701033592224
],
[
0.09402500092983246,
0.4395790100097656,
1.207406997680664
],
[
1.0933769941329956,
0.5339140295982361,
1.1607459783554077
],
[
0.28890401124954224,
-3.577471971511841,
-0.5789880156517029
],
[
-1.3862489461898804,
3.477663993835449,
-1.1184519529342651
],
[
1.1509439945220947,
1.6579699516296387,
-0.5951799750328064
],
[
-2.16831111907959,
-0.9903309941291809,
-3.013564109802246
],
[
0.15202400088310242,
-1.5341860055923462,
-0.352961003780365
],
[
1.9748749732971191,
-2.6694719791412354,
0.960910975933075
],
[
-0.21555499732494354,
2.2905869483947754,
-0.24154500663280487
],
[
0.08649200201034546,
-0.569845974445343,
-1.5528579950332642
],
[
1.038527011871338,
-0.11001300066709518,
2.171907901763916
]
]
| null | [
[
44.314327239990234,
-0.5805149674415588,
3.199903964996338
],
[
-0.5805149674415588,
53.67353439331055,
2.9823837280273438
],
[
3.199903964996338,
2.9823837280273438,
41.39316177368164
]
]
| true | null | null | -44.656933 | null | 2.738589 | 5.299619 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:06:58 | 1028743611562652077583807412491554602380504531961611146131979880514194198605709259045960600176114612183238525485357196575172427061919927344977067124840845 | PO_1028743611562652077583807 | null | null | null | [
"data.032_set.000_50"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9490172302721681167835073869374743327073956367307923470105051966040559449061957141323207027531531227134439434300798075866713603986717431834803094248116326 | CO_9490172302721681167835073 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| 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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.