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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Au16
|
Au
|
A
|
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] |
[
"Au"
] |
[
1
] | 1 | 16 |
[
[
6.052663326263428,
0,
0
],
[
2.957646608352661,
4.98290491104126,
0
],
[
0.0775517076253891,
0.059892963618040085,
9.377288818359375
]
] |
[
[
4.5612101554870605,
2.510809898376465,
4.6940598487854
],
[
4.534930229187012,
0.8509899973869324,
2.3497400283813477
],
[
6.068230152130127,
3.3683199882507324,
7.0254597663879395
],
[
3.031980037689209,
3.35479998588562,
7.0338897705078125
],
[
7.564430236816406,
2.5287299156188965,
4.697659969329834
],
[
7.613430023193359,
2.5624899864196777,
9.376059532165527
],
[
3.0001299381256104,
3.335469961166382,
2.3587799072265625
],
[
6.03164005279541,
3.3346500396728516,
2.3526499271392822
],
[
6.059810161590576,
5.030839920043945,
9.373950004577637
],
[
6.021249771118164,
5.008279800415039,
4.6907501220703125
],
[
4.592700004577637,
2.564419984817505,
9.374469757080078
],
[
0.04805999994277954,
0.03589000180363655,
4.7035698890686035
],
[
1.523569941520691,
0.8459299802780151,
2.349090099334717
],
[
9.08633041381836,
5.0413899421691895,
9.37162971496582
],
[
4.576019763946533,
0.8813400268554688,
7.0216498374938965
],
[
1.5534700155258179,
0.866349995136261,
7.0340800285339355
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9762481857019460689062322472943914577008674544885451775084175401747751388174569795240549615382710325520861143230323236008092364019595069538346485270157677
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.10656223727945134,
0.11022531921123038,
-0.044830549059425406
],
[
0.07252564391456032,
-0.08666583617914798,
-0.06119857958513788
],
[
0.009292597215108587,
-0.07382344387288081,
0.06170693597883456
],
[
0.027907979719046173,
-0.029461033655020417,
-0.004414058896447289
],
[
0.06366279041126648,
0.041344863675386506,
-0.03951226109342731
],
[
-0.009853935377896781,
-0.036809447497145986,
0.0383097426950238
],
[
0.02170069122019267,
-0.004329271847193516,
-0.02919588547559611
],
[
0.006524609704607987,
-0.06563460433231574,
-0.044283412515286384
],
[
0.01310877921462339,
0.18482792854341956,
0.01905557103795275
],
[
-0.03446101099643829,
0.1155890980836707,
-0.031109455540728196
],
[
-0.06348604454443373,
-0.05162294874288186,
0.028726790296502543
],
[
-0.01568571087343513,
-0.015587689519523044,
-0.0823861244826504
],
[
-0.016119852236903764,
-0.0709076432523099,
-0.03784426205504025
],
[
-0.028883201820772135,
0.11974978386629105,
0.062459361589211435
],
[
0.03865488433556066,
-0.08902534517721684,
0.11970257621051571
],
[
0.021734019481050963,
-0.04788372591850388,
0.0448046043079097
]
] | null |
[
[
-7.74707223571626,
0.5287215528257336,
-0.3081049018365643
],
[
0.5287215528257336,
-6.581333814040825,
-0.3177323033886826
],
[
-0.3081049018365643,
-0.3177323033886826,
-1.1034995719387428
]
] | true | null | null | -61.672559 | null | 0.100473 | 0.186269 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:07:35 |
3948928172914109773514408262317855210764696577202456429196112581898224930787388567609709537697104118760035133290234424731643459123143924722609970376171363
|
PO_3948928172914109773514408
| null | null | null |
[
"deepmd_set.000_95"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11293068899664816745355090456138744890312882194647497282915464038572690561524297207602097646830388451873341978994826652315425816848304126732912590415787731
|
CO_1129306889966481674535509
|
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 |
[
[
6.052663326263428,
0,
0
],
[
2.957646608352661,
4.98290491104126,
0
],
[
0.0775517076253891,
0.059892963618040085,
9.377288818359375
]
] |
[
[
4.5612101554870605,
2.510809898376465,
4.6940598487854
],
[
4.534930229187012,
0.8509899973869324,
2.3497400283813477
],
[
6.068230152130127,
3.3683199882507324,
7.0254597663879395
],
[
3.031980037689209,
3.35479998588562,
7.0338897705078125
],
[
7.564430236816406,
2.5287299156188965,
4.697659969329834
],
[
7.613430023193359,
2.5624899864196777,
9.376059532165527
],
[
3.0001299381256104,
3.335469961166382,
2.3587799072265625
],
[
6.03164005279541,
3.3346500396728516,
2.3526499271392822
],
[
6.059810161590576,
5.030839920043945,
9.373950004577637
],
[
6.021249771118164,
5.008279800415039,
4.6907501220703125
],
[
4.592700004577637,
2.564419984817505,
9.374469757080078
],
[
0.04805999994277954,
0.03589000180363655,
4.7035698890686035
],
[
1.523569941520691,
0.8459299802780151,
2.349090099334717
],
[
9.08633041381836,
5.0413899421691895,
9.37162971496582
],
[
4.576019763946533,
0.8813400268554688,
7.0216498374938965
],
[
1.5534700155258179,
0.866349995136261,
7.0340800285339355
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9762481857019460689062322472943914577008674544885451775084175401747751388174569795240549615382710325520861143230323236008092364019595069538346485270157677
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.12115100026130676,
0.12046600133180618,
-0.04803000018000603
],
[
0.08435799926519394,
-0.0937889963388443,
-0.06463500112295151
],
[
0.006146000232547522,
-0.07884199917316437,
0.06943400204181671
],
[
0.03292100131511688,
-0.023104000836610794,
-0.0033199999015778303
],
[
0.07203000038862228,
0.03688700124621391,
-0.044776998460292816
],
[
-0.011524000205099583,
-0.044509999454021454,
0.04157999902963638
],
[
0.023145999759435654,
-0.0029490001033991575,
-0.03749600052833557
],
[
0.0032530000898987055,
-0.06603299826383591,
-0.04935099929571152
],
[
0.014786999672651291,
0.19961899518966675,
0.022438999265432358
],
[
-0.03296399861574173,
0.12285400182008743,
-0.03233399987220764
],
[
-0.07196100056171417,
-0.059335000813007355,
0.032196998596191406
],
[
-0.02231300063431263,
-0.019646000117063522,
-0.09303600341081619
],
[
-0.01897300034761429,
-0.0733259990811348,
-0.040536001324653625
],
[
-0.02883799932897091,
0.12494400143623352,
0.0691170021891594
],
[
0.0462770015001297,
-0.09797800332307816,
0.13133999705314636
],
[
0.024865999817848206,
-0.04527200013399124,
0.04739899933338165
]
] | null |
[
[
1.5860611200332642,
0.7281626462936401,
-0.4279836416244507
],
[
0.7281626462936401,
4.320005416870117,
-0.39655056595802307
],
[
-0.4279836416244507,
-0.39655056595802307,
9.819964408874512
]
] | true | null | null | -51.206131 | null | 0.109181 | 0.20142 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:07:35 |
1881892112419996528807311706852315905106186400832085117407187059522707998405736445761050222098252898926972292474402704281257929498325790210511467827208166
|
PO_1881892112419996528807311
| null | null | null |
[
"deepmd_set.000_95"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11293068899664816745355090456138744890312882194647497282915464038572690561524297207602097646830388451873341978994826652315425816848304126732912590415787731
|
CO_1129306889966481674535509
|
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 |
[
[
9.29609203338623,
0,
0
],
[
0.17249691486358643,
9.3853759765625,
0
],
[
-0.14449088275432587,
0.14561551809310913,
9.094922065734863
]
] |
[
[
2.5104401111602783,
6.76839017868042,
0.16979999840259552
],
[
5.395480155944824,
3.199160099029541,
0.6287000179290771
],
[
2.0966899394989014,
5.240530014038086,
6.585909843444824
],
[
0.13874000310897827,
5.098480224609375,
8.423930168151855
],
[
1.867069959640503,
8.932479858398438,
2.0844199657440186
],
[
6.678440093994141,
6.443490028381348,
6.376989841461182
],
[
4.042570114135742,
9.049050331115723,
4.188340187072754
],
[
4.113609790802002,
6.4375901222229,
4.97298002243042
],
[
1.9414199590682983,
3.143399953842163,
4.9405198097229
],
[
5.726419925689697,
4.650760173797607,
4.361269950866699
],
[
2.936800003051758,
3.9801299571990967,
0.8099600076675415
],
[
3.630500078201294,
8.196000099182129,
7.19959020614624
],
[
0.6236500144004822,
3.7372899055480957,
2.127419948577881
],
[
7.4556097984313965,
8.803709983825684,
0.04820999875664711
],
[
0.6872100234031677,
0.8724700212478638,
4.5389299392700195
],
[
1.261780023574829,
2.5911900997161865,
7.863580226898193
],
[
4.340320110321045,
3.214970111846924,
6.279560089111328
],
[
6.06928014755249,
1.5966999530792236,
5.103419780731201
],
[
9.055489540100098,
7.322919845581055,
6.834969997406006
],
[
7.808060169219971,
0.8188300132751465,
2.648099899291992
],
[
0.07988999783992767,
6.496910095214844,
2.860140085220337
],
[
6.963200092315674,
8.515870094299316,
4.729249954223633
],
[
7.270219802856445,
3.6647698879241943,
7.131229877471924
],
[
1.5445899963378906,
9.336759567260742,
8.647700309753418
],
[
8.284449577331543,
1.7977399826049805,
0.34481000900268555
],
[
3.6773300170898438,
1.4788199663162231,
8.151829719543457
],
[
6.535699844360352,
7.56220006942749,
2.144929885864258
],
[
1.7385599613189697,
7.345290184020996,
4.846789836883545
],
[
7.432549953460693,
4.962170124053955,
1.7746100425720215
],
[
5.4369401931762695,
7.129549980163574,
8.751350402832031
],
[
4.283199787139893,
2.8020401000976562,
3.1713099479675293
],
[
8.459879875183105,
0.6916300058364868,
6.816800117492676
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4105673843482005131616340512360251654078263991334191019527455076242980808243824883130480525193714893580117152179964937626852864278272452415220546196278253
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.10055522389687711,
-1.1260772870208469,
0.49453477584915906
],
[
1.2295303795789667,
-0.2446913108929692,
-0.1535069934469025
],
[
0.3511277739475822,
0.11301360077912735,
0.30658586455836084
],
[
-0.5111466566097845,
-0.1672633800446753,
0.6101762121329497
],
[
0.041957360629246016,
-0.38473833469712726,
1.758260550804267
],
[
-0.9306571235735261,
-1.0731072416059986,
-0.14079701187046087
],
[
-0.035854067097662395,
0.5563506195642298,
-0.055449156233110294
],
[
0.3293458130413821,
0.65015456043869,
0.7666327360520853
],
[
0.03654395271443848,
-0.01753610743112527,
-0.525908022569421
],
[
1.9815438633836837,
-0.7989615849845842,
-0.44236893613456507
],
[
-0.4214507688300181,
0.30527228647233434,
-0.10911663610955046
],
[
-0.289960659616768,
0.47217349519658514,
-1.1348675498796552
],
[
-0.40306135846390895,
-0.037795251168579944,
0.2288128483762591
],
[
0.43977447401401554,
0.0846832922870445,
-0.813130310898149
],
[
-0.1253702631216776,
-0.7359837327181451,
-0.5675465726606046
],
[
-0.6499154699177455,
0.3582428121043985,
-0.2928799506993286
],
[
0.050782995581291415,
0.7871086616861142,
0.30583414664731967
],
[
0.3115429467689071,
0.43462825575647435,
-0.15499978494100491
],
[
0.8822632636736424,
0.40220320159716527,
0.25452636260804534
],
[
-0.33011333970798884,
-0.571844107186549,
1.3092185941813943
],
[
0.1593514071076498,
0.22356980793114672,
-0.11697174408151444
],
[
0.4566096248712227,
-0.37885302056090797,
-0.39101488676943996
],
[
-0.15303528109349934,
-0.056900851829564864,
0.2115869428782389
],
[
-0.7483695564957492,
0.6788492770423948,
-1.2587569354688966
],
[
0.5983694308811413,
1.690655223290624,
-1.0078557084917632
],
[
0.5955190776499655,
-0.4372456294899585,
0.40087737436707516
],
[
-0.13348067758018553,
-0.3823027710054239,
1.096735609588656
],
[
-1.326635330115648,
1.1738610895354544,
-0.3441811511887737
],
[
-0.42481011618697295,
-0.43956509436352137,
-0.2236955278062761
],
[
-0.03387970728685422,
-0.7912425916751188,
0.462679185254131
],
[
-0.5936665383428,
-0.5149508994679622,
-0.48422770446854563
],
[
-0.2523012857505614,
0.22829203224426772,
0.010811428367896433
]
] | null |
[
[
-30.481253604540157,
-3.5562439067039264,
-3.4417238103152887
],
[
-3.5562439067039264,
-29.80763911347951,
-1.8308340718981722
],
[
-3.4417238103152887,
-1.8308340718981722,
-35.63995693830409
]
] | true | null | null | -105.739657 | null | 0.991677 | 2.181868 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:50:16 |
7796924644487471298960316207174863621388968988977623025259858246781865195051986260211273733676783264445455720324844489834886220264742639091224416828938493
|
PO_7796924644487471298960316
| null | null | null |
[
"data.000_set.000_1"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11313944820330669849353101620581379092201818765358071567337092433095575993434755469685272279362094122330721076124260607547849983870169796396751898625617287
|
CO_1131394482033066984935310
|
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 |
[
[
9.29609203338623,
0,
0
],
[
0.17249691486358643,
9.3853759765625,
0
],
[
-0.14449088275432587,
0.14561551809310913,
9.094922065734863
]
] |
[
[
2.5104401111602783,
6.76839017868042,
0.16979999840259552
],
[
5.395480155944824,
3.199160099029541,
0.6287000179290771
],
[
2.0966899394989014,
5.240530014038086,
6.585909843444824
],
[
0.13874000310897827,
5.098480224609375,
8.423930168151855
],
[
1.867069959640503,
8.932479858398438,
2.0844199657440186
],
[
6.678440093994141,
6.443490028381348,
6.376989841461182
],
[
4.042570114135742,
9.049050331115723,
4.188340187072754
],
[
4.113609790802002,
6.4375901222229,
4.97298002243042
],
[
1.9414199590682983,
3.143399953842163,
4.9405198097229
],
[
5.726419925689697,
4.650760173797607,
4.361269950866699
],
[
2.936800003051758,
3.9801299571990967,
0.8099600076675415
],
[
3.630500078201294,
8.196000099182129,
7.19959020614624
],
[
0.6236500144004822,
3.7372899055480957,
2.127419948577881
],
[
7.4556097984313965,
8.803709983825684,
0.04820999875664711
],
[
0.6872100234031677,
0.8724700212478638,
4.5389299392700195
],
[
1.261780023574829,
2.5911900997161865,
7.863580226898193
],
[
4.340320110321045,
3.214970111846924,
6.279560089111328
],
[
6.06928014755249,
1.5966999530792236,
5.103419780731201
],
[
9.055489540100098,
7.322919845581055,
6.834969997406006
],
[
7.808060169219971,
0.8188300132751465,
2.648099899291992
],
[
0.07988999783992767,
6.496910095214844,
2.860140085220337
],
[
6.963200092315674,
8.515870094299316,
4.729249954223633
],
[
7.270219802856445,
3.6647698879241943,
7.131229877471924
],
[
1.5445899963378906,
9.336759567260742,
8.647700309753418
],
[
8.284449577331543,
1.7977399826049805,
0.34481000900268555
],
[
3.6773300170898438,
1.4788199663162231,
8.151829719543457
],
[
6.535699844360352,
7.56220006942749,
2.144929885864258
],
[
1.7385599613189697,
7.345290184020996,
4.846789836883545
],
[
7.432549953460693,
4.962170124053955,
1.7746100425720215
],
[
5.4369401931762695,
7.129549980163574,
8.751350402832031
],
[
4.283199787139893,
2.8020401000976562,
3.1713099479675293
],
[
8.459879875183105,
0.6916300058364868,
6.816800117492676
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4105673843482005131616340512360251654078263991334191019527455076242980808243824883130480525193714893580117152179964937626852864278272452415220546196278253
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.11676699668169022,
-1.1390650272369385,
0.3992280066013336
],
[
1.2930619716644287,
-0.2893590033054352,
-0.23590999841690063
],
[
0.34838199615478516,
0.19475099444389343,
0.4199010133743286
],
[
-0.46015799045562744,
-0.3083130121231079,
0.7484239935874939
],
[
-0.015514999628067017,
-0.5544589757919312,
1.9785230159759521
],
[
-0.9979599714279175,
-1.131458044052124,
-0.1383419930934906
],
[
-0.0558370016515255,
0.5384179949760437,
-0.06125999987125397
],
[
0.39372900128364563,
0.7059730291366577,
0.8832520246505737
],
[
0.041140999644994736,
-0.025717999786138535,
-0.569657027721405
],
[
2.063123941421509,
-0.9362199902534485,
-0.3382200002670288
],
[
-0.49868300557136536,
0.22846099734306335,
-0.2262589931488037
],
[
-0.35487499833106995,
0.3337239921092987,
-1.2237050533294678
],
[
-0.49604299664497375,
-0.005938999820500612,
0.1823969930410385
],
[
0.5398200154304504,
0.09830299764871597,
-0.8193420171737671
],
[
-0.08505000174045563,
-0.8300099968910217,
-0.6914060115814209
],
[
-0.675337016582489,
0.4668329954147339,
-0.35216400027275085
],
[
0.04017399996519089,
0.8724809885025024,
0.20268000662326813
],
[
0.33339399099349976,
0.5415930151939392,
-0.242808997631073
],
[
0.9215540289878845,
0.4749070107936859,
0.3240000009536743
],
[
-0.3007580041885376,
-0.7042490243911743,
1.3330090045928955
],
[
0.1440580040216446,
0.21352499723434448,
-0.19901299476623535
],
[
0.4900279939174652,
-0.33937200903892517,
-0.4016270041465759
],
[
-0.2437250018119812,
-0.19658200442790985,
0.17350800335407257
],
[
-0.8545190095901489,
0.713791012763977,
-1.2975269556045532
],
[
0.641772985458374,
1.8403650522232056,
-1.1062439680099487
],
[
0.5049960017204285,
-0.3172970116138458,
0.49170899391174316
],
[
-0.018907999619841576,
-0.3517949879169464,
1.1189290285110474
],
[
-1.217972993850708,
1.3088250160217285,
-0.4093230068683624
],
[
-0.40775901079177856,
-0.4274049997329712,
-0.2539919912815094
],
[
-0.03178900107741356,
-0.7571550011634827,
0.5909389853477478
],
[
-0.6023629903793335,
-0.5373049974441528,
-0.36223500967025757
],
[
-0.32121700048446655,
0.31975001096725464,
0.08253400027751923
]
] | null |
[
[
-15.304633140563965,
-3.5373411178588867,
-4.1891045570373535
],
[
-3.5373411178588867,
-13.681286811828613,
-2.0571372509002686
],
[
-4.1891045570373535,
-2.0571372509002686,
-20.445415496826172
]
] | true | null | null | -89.388367 | null | 1.060277 | 2.290716 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:50:16 |
9275442584739289409264798009114989899501015425966326391247221595316987876195136919342868834570690183343573524624978492282770839428677708280035852753428712
|
PO_9275442584739289409264798
| null | null | null |
[
"data.000_set.000_1"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11313944820330669849353101620581379092201818765358071567337092433095575993434755469685272279362094122330721076124260607547849983870169796396751898625617287
|
CO_1131394482033066984935310
|
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 |
[
[
2.780287504196167,
0,
0
],
[
1.3731920719146729,
2.4364709854125977,
0
],
[
0.22111442685127258,
-0.3024419844150543,
17.166589736938477
]
] |
[
[
3.121619939804077,
1.0067499876022339,
1.5447299480438232
],
[
1.984879970550537,
0.6136199831962585,
6.625919818878174
],
[
2.985640048980713,
1.992050051689148,
15.817299842834473
],
[
2.35834002494812,
0.656029999256134,
12.8149995803833
],
[
1.9429600238800049,
1.8808200359344482,
4.396850109100342
],
[
0.7137799859046936,
0.262800008058548,
9.572110176086426
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1931539338231886797283149283467400254715026573703810095820217159072345552137471205202694243688155807909441375239602677799406093173049366411311845537581156
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.012753480565922272,
0.013957021807558524,
0.1271576842071984
],
[
-0.008085320977762342,
-0.5139300812391648,
2.4355792645397063
],
[
-0.008218941716343697,
-0.02715604660727691,
-0.0032685009949199387
],
[
-0.006561908431119402,
-0.0028849207164799735,
-0.0771719126750076
],
[
0.01914958986675121,
0.5083187735598985,
-2.4559204070811234
],
[
0.016468061809167513,
0.02169422012589882,
-0.026375111457264552
]
] | null |
[
[
-0.24632305848012503,
0.47092228668095715,
0.2690851494816099
],
[
0.47092228668095715,
-0.6504142399373012,
-0.8692668239152208
],
[
0.2690851494816099,
-0.8692668239152208,
-2.1587534147753566
]
] | true | null | null | -22.130773 | null | 0.878301 | 2.508047 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:11:07 |
13001220495543545331068406910858799999969020321648664492053405037054989233835739191754906457083448997431950004428282096249112650156621347798571227800736761
|
PO_1300122049554354533106840
| null | null | null |
[
"data.039_set.000_7"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11318486069503545673464315064327357475429574359497872627034367816031688803040581306004167363035011312990643487819467187754098564405236594897924863740548656
|
CO_1131848606950354567346431
|
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 |
[
[
2.780287504196167,
0,
0
],
[
1.3731920719146729,
2.4364709854125977,
0
],
[
0.22111442685127258,
-0.3024419844150543,
17.166589736938477
]
] |
[
[
3.121619939804077,
1.0067499876022339,
1.5447299480438232
],
[
1.984879970550537,
0.6136199831962585,
6.625919818878174
],
[
2.985640048980713,
1.992050051689148,
15.817299842834473
],
[
2.35834002494812,
0.656029999256134,
12.8149995803833
],
[
1.9429600238800049,
1.8808200359344482,
4.396850109100342
],
[
0.7137799859046936,
0.262800008058548,
9.572110176086426
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1931539338231886797283149283467400254715026573703810095820217159072345552137471205202694243688155807909441375239602677799406093173049366411311845537581156
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.005611000116914511,
-0.0016759999562054873,
0.10747899860143661
],
[
0.005905999802052975,
-0.5268610119819641,
2.5361990928649902
],
[
0.0013490000274032354,
-0.006816999986767769,
0.018492000177502632
],
[
0.00910400040447712,
-0.01233300007879734,
-0.007311000023037195
],
[
-0.008169000037014484,
0.5312349796295166,
-2.5715460777282715
],
[
-0.002581000095233321,
0.016450999304652214,
-0.08331199735403061
]
] | null |
[
[
3.57649564743042,
0.4657597839832306,
0.17278550565242767
],
[
0.4657597839832306,
3.192368745803833,
-1.0896778106689453
],
[
0.17278550565242767,
-1.0896778106689453,
0.3625448942184448
]
] | true | null | null | -18.252523 | null | 0.907591 | 2.625857 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:11:07 |
4337602025855369523301648573829745194560110004695869671027019167634557069744311497470167777308474558288574377368441111453520337756537953028627805439116333
|
PO_4337602025855369523301648
| null | null | null |
[
"data.039_set.000_7"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11318486069503545673464315064327357475429574359497872627034367816031688803040581306004167363035011312990643487819467187754098564405236594897924863740548656
|
CO_1131848606950354567346431
|
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,
14.16450023651123
]
] |
[
[
3.9462499618530273,
1.7723400592803955,
1.7098900079727173
],
[
2.093519926071167,
1.5220500230789185,
3.6728498935699463
],
[
0.2128099948167801,
2.8457601070404053,
11.114299774169922
],
[
3.9738500118255615,
3.562000036239624,
3.9059600830078125
],
[
2.1636600494384766,
3.6010499000549316,
1.2114100456237793
],
[
2.092940092086792,
2.2459399700164795,
8.698610305786133
],
[
2.0503900051116943,
0.4728200137615204,
11.15369987487793
],
[
0.134770005941391,
1.840399980545044,
6.354310035705566
],
[
3.766040086746216,
0.3408699929714203,
13.07450008392334
],
[
1.748520016670227,
2.476989984512329,
13.34179973602295
],
[
0.056609999388456345,
0.11533000320196152,
8.825349807739258
],
[
2.1506400108337402,
3.594449996948242,
6.25324010848999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12042861466891171734001777291247834567129082675240307292294485802252253436308770925779958220806864322379583330122081074522025843583285980985222354832150911
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
1.3824294181424777,
-0.9717798779694613,
-0.46677847456698457
],
[
-0.9900670351725024,
-0.2832754186933246,
0.49874747761157573
],
[
-1.2816282723817471,
-3.3419271695375596,
-1.3139368877480901
],
[
0.567639124472787,
0.21022675068292848,
0.320689290979081
],
[
-0.18975674141417348,
3.014322019536726,
3.7208136973128956
],
[
0.0013013898305537612,
-0.5951240430896577,
0.1780859622360933
],
[
0.6212664984679794,
2.2872594320492734,
-1.4240928583264558
],
[
-0.04082051280001231,
-1.1596313649714882,
0.04303621616433256
],
[
0.6686556558876614,
1.5828262258483994,
2.6265570285908137
],
[
-0.7124286313058409,
-2.82585739683481,
-3.050929744962261
],
[
-0.10039753668629503,
0.9292955417869906,
-0.880022929004248
],
[
0.07380567065834313,
1.1536654502036001,
-0.2521677463813333
]
] | null |
[
[
-4.348592413543423,
1.3245884211662724,
3.225835990680048
],
[
1.3245884211662724,
-4.559924556501651,
4.664323123133344
],
[
3.225835990680048,
4.664323123133344,
1.9505650194005764
]
] | true | null | null | -43.092812 | null | 2.213309 | 4.792348 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:18:58 |
11650228972468418714704565518533330987839154519923312713845725488163797044739634815138674651296933829740189051641999448773071428171820987362986561763721362
|
PO_1165022897246841871470456
| null | null | null |
[
"data.024_set.000_22"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11334091238971282891618662626534809622085785262326107771540120130952360852212675857121751099047264063913795913019959275762537116080118444532512433123330220
|
CO_1133409123897128289161866
|
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,
14.16450023651123
]
] |
[
[
3.9462499618530273,
1.7723400592803955,
1.7098900079727173
],
[
2.093519926071167,
1.5220500230789185,
3.6728498935699463
],
[
0.2128099948167801,
2.8457601070404053,
11.114299774169922
],
[
3.9738500118255615,
3.562000036239624,
3.9059600830078125
],
[
2.1636600494384766,
3.6010499000549316,
1.2114100456237793
],
[
2.092940092086792,
2.2459399700164795,
8.698610305786133
],
[
2.0503900051116943,
0.4728200137615204,
11.15369987487793
],
[
0.134770005941391,
1.840399980545044,
6.354310035705566
],
[
3.766040086746216,
0.3408699929714203,
13.07450008392334
],
[
1.748520016670227,
2.476989984512329,
13.34179973602295
],
[
0.056609999388456345,
0.11533000320196152,
8.825349807739258
],
[
2.1506400108337402,
3.594449996948242,
6.25324010848999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12042861466891171734001777291247834567129082675240307292294485802252253436308770925779958220806864322379583330122081074522025843583285980985222354832150911
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
1.4574379920959473,
-1.0629210472106934,
-0.5095440149307251
],
[
-1.0440959930419922,
-0.23199599981307983,
0.6067630052566528
],
[
-1.416401982307434,
-3.5656349658966064,
-1.360874056816101
],
[
0.6282640099525452,
0.25729599595069885,
0.3233500123023987
],
[
-0.2779020071029663,
3.136409044265747,
3.9664061069488525
],
[
0.013992000371217728,
-0.5806530117988586,
0.2193019986152649
],
[
0.6013010144233704,
2.300960063934326,
-1.5301100015640259
],
[
-0.07221899926662445,
-1.217756986618042,
0.023490000516176224
],
[
0.7784090042114258,
1.6641550064086914,
2.692852020263672
],
[
-0.6311100125312805,
-2.8982059955596924,
-3.1042540073394775
],
[
-0.08831299841403961,
0.9410099983215332,
-1.0128350257873535
],
[
0.05063699930906296,
1.257338047027588,
-0.31454500555992126
]
] | null |
[
[
2.341994285583496,
1.2788540124893188,
3.308633804321289
],
[
1.2788540124893188,
2.370485782623291,
4.537223815917969
],
[
3.308633804321289,
4.537223815917969,
6.100829601287842
]
] | true | null | null | -35.339836 | null | 2.32466 | 5.064254 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:18:58 |
13018665049561964740472004169051362276355393673133135239975731946002343234952403852293888079760152656804859100415012068901724326507114738736698448978247790
|
PO_1301866504956196474047200
| null | null | null |
[
"data.024_set.000_22"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11334091238971282891618662626534809622085785262326107771540120130952360852212675857121751099047264063913795913019959275762537116080118444532512433123330220
|
CO_1133409123897128289161866
|
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,
13.001911163330078
]
] |
[
[
0.8351799845695496,
0.4114699959754944,
8.975500106811523
],
[
2.158829927444458,
0.4323599934577942,
11.139699935913086
],
[
2.429500102996826,
1.7864099740982056,
6.7176899909973145
],
[
0.9881200194358826,
0.6322299838066101,
2.4614601135253906
],
[
2.398560047149658,
1.6229699850082397,
0.39779001474380493
],
[
3.8658699989318848,
2.433079957962036,
4.8135600090026855
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2310182343153051521148163635335469319884782130639889723661401102381904731752937739008910855727906052451970382264323193111258394365576205489330775046518727
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.43124382396293337,
0.9097741460110875,
-0.6245018486686372
],
[
0.300441538698143,
-0.5913362520319888,
1.1882516972853923
],
[
0.29987004211567636,
-1.680642631482014,
3.9896550207809716
],
[
0.1033151144944986,
0.6650950751219001,
2.9274002051300627
],
[
-0.005306043552371303,
0.03062814722955011,
-1.567973373444147
],
[
-0.26707682872433613,
0.6664814629974034,
-5.9128308666186165
]
] | null |
[
[
21.394912013336967,
-0.09009240948708969,
0.8657941222366328
],
[
-0.09009240948708969,
19.320277487935197,
2.9184737115073163
],
[
0.8657941222366328,
2.9184737115073163,
35.80706780715563
]
] | true | null | null | -20.38856 | null | 2.902249 | 5.956265 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:02:52 |
9329427885111766164211565004718032764448277040956317934159914742347156628853220666104206360182884372699161545013068638863568876936150864210261202947289108
|
PO_9329427885111766164211565
| null | null | null |
[
"data.036_set.000_55"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
113511928751291975180727643078611731542194259729819857171270298432992739676768402082829405025355021620023120481625912051094077709026828952080992964227035
|
CO_1135119287512919751807276
|
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,
13.001911163330078
]
] |
[
[
0.8351799845695496,
0.4114699959754944,
8.975500106811523
],
[
2.158829927444458,
0.4323599934577942,
11.139699935913086
],
[
2.429500102996826,
1.7864099740982056,
6.7176899909973145
],
[
0.9881200194358826,
0.6322299838066101,
2.4614601135253906
],
[
2.398560047149658,
1.6229699850082397,
0.39779001474380493
],
[
3.8658699989318848,
2.433079957962036,
4.8135600090026855
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2310182343153051521148163635335469319884782130639889723661401102381904731752937739008910855727906052451970382264323193111258394365576205489330775046518727
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.4665699899196625,
0.9712169766426086,
-0.5681999921798706
],
[
0.30244699120521545,
-0.6316289901733398,
1.1526540517807007
],
[
0.3177039921283722,
-1.7146070003509521,
4.0681610107421875
],
[
0.111115001142025,
0.6796479821205139,
2.9463019371032715
],
[
0.009998000226914883,
0.0688060000538826,
-1.6262379884719849
],
[
-0.2746939957141876,
0.6265649795532227,
-5.972678184509277
]
] | null |
[
[
26.79485321044922,
-0.08857392519712448,
0.8731116056442261
],
[
-0.08857392519712448,
24.434249877929688,
3.1496875286102295
],
[
0.8731116056442261,
3.1496875286102295,
41.52669143676758
]
] | true | null | null | -15.589276 | null | 2.943025 | 6.011732 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:02:52 |
6956611608307935630178111223232231492185875102270681343639336962031451452721280795687902939411676523520059430754762282035259721214975299908895896193841203
|
PO_6956611608307935630178111
| null | null | null |
[
"data.036_set.000_55"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
113511928751291975180727643078611731542194259729819857171270298432992739676768402082829405025355021620023120481625912051094077709026828952080992964227035
|
CO_1135119287512919751807276
|
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 |
[
[
7.301089286804199,
0,
0
],
[
0.08856187760829926,
7.160828590393066,
0
],
[
-0.08429087698459625,
0.20032215118408203,
7.3575119972229
]
] |
[
[
5.497779846191406,
5.432469844818115,
1.8552900552749634
],
[
1.862630009651184,
5.4344801902771,
1.8420900106430054
],
[
1.8342599868774414,
5.523359775543213,
5.5302300453186035
],
[
5.455820083618164,
1.9512399435043335,
5.542809963226318
],
[
1.8643699884414673,
1.865339994430542,
1.8570799827575684
],
[
5.487229824066162,
5.53911018371582,
5.538249969482422
],
[
7.298649787902832,
0.02419999986886978,
0.02768000029027462
],
[
3.617759943008423,
0.022579999640583992,
0.02435999922454357
],
[
3.6131300926208496,
3.651700019836426,
3.66756010055542
],
[
-0.039340000599622726,
0.1023000031709671,
3.653369903564453
],
[
3.5902700424194336,
3.7821900844573975,
7.323840141296387
],
[
0.0670199990272522,
3.586519956588745,
0.002730000065639615
],
[
3.688469886779785,
7.235720157623291,
3.665950059890747
],
[
5.496930122375488,
1.792870044708252,
1.841230034828186
],
[
1.8080099821090698,
1.9209100008010864,
5.471350193023682
],
[
0.003599999938160181,
3.6680800914764404,
3.6765599250793457
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9216384807949420603653029180441682524912040908013180903557388373683175749382469019312329810905160902818613300279349905946245359775732846636188601276349628
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.01065092071566468,
-0.006454174847962346,
0.03725577397327856
],
[
-0.019136820610984,
0.007277194261312783,
-0.0036109870144173653
],
[
0.002048058669433829,
0.0063266355829398515,
0.00921542679748196
],
[
0.023809932487697246,
0.0264541380827981,
0.018693272563830195
],
[
0.018151256157965843,
0.019136634339609767,
-0.022869249118720323
],
[
0.005753736380720219,
-0.0021312587207507686,
0.009602098106573686
],
[
-0.022632445103622903,
0.008962552151495601,
-0.008787335846338867
],
[
-0.008467326064690828,
0.006208688128600788,
-0.00038745752514230715
],
[
-0.011702329374167883,
-0.021283249529523755,
-0.025018187607383755
],
[
-0.001749219406367201,
-0.015271542706958952,
0.02186347198128799
],
[
0.012888156287490423,
0.004906224649531372,
-0.01711976823853313
],
[
-0.012955003622054736,
0.023759920516793168,
-0.005755668104772111
],
[
-0.0028816782478496812,
-0.030640001331550516,
0.008798426071488782
],
[
0.024948274035339068,
-0.010682293465644442,
-0.00427855250679577
],
[
0.024084538906231898,
-0.010134101119794727,
-0.011550790060930984
],
[
-0.02151721008083795,
-0.006892366443921596,
-0.00612447193890379
]
] | null |
[
[
-41.96518602125594,
0.2350250264500095,
-0.20965810688930656
],
[
0.2350250264500095,
-41.41966132608004,
0.6443274573586639
],
[
-0.20965810688930656,
0.6443274573586639,
-42.264125926595455
]
] | true | null | null | -53.531607 | null | 0.026065 | 0.040202 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:33:16 |
2931612463746474619644180156258613238890826918997967782775942218949403078534283109741245762417115613124623106377648830044313863131852816994695493543479861
|
PO_2931612463746474619644180
| null | null | null |
[
"deepmd_set.000_297"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
1135789482515045584382786629168915675361659279546633370196575622538582948569596082232357662000765763519432429206053354844634072815612942891269733686438174
|
CO_1135789482515045584382786
|
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 |
[
[
7.301089286804199,
0,
0
],
[
0.08856187760829926,
7.160828590393066,
0
],
[
-0.08429087698459625,
0.20032215118408203,
7.3575119972229
]
] |
[
[
5.497779846191406,
5.432469844818115,
1.8552900552749634
],
[
1.862630009651184,
5.4344801902771,
1.8420900106430054
],
[
1.8342599868774414,
5.523359775543213,
5.5302300453186035
],
[
5.455820083618164,
1.9512399435043335,
5.542809963226318
],
[
1.8643699884414673,
1.865339994430542,
1.8570799827575684
],
[
5.487229824066162,
5.53911018371582,
5.538249969482422
],
[
7.298649787902832,
0.02419999986886978,
0.02768000029027462
],
[
3.617759943008423,
0.022579999640583992,
0.02435999922454357
],
[
3.6131300926208496,
3.651700019836426,
3.66756010055542
],
[
-0.039340000599622726,
0.1023000031709671,
3.653369903564453
],
[
3.5902700424194336,
3.7821900844573975,
7.323840141296387
],
[
0.0670199990272522,
3.586519956588745,
0.002730000065639615
],
[
3.688469886779785,
7.235720157623291,
3.665950059890747
],
[
5.496930122375488,
1.792870044708252,
1.841230034828186
],
[
1.8080099821090698,
1.9209100008010864,
5.471350193023682
],
[
0.003599999938160181,
3.6680800914764404,
3.6765599250793457
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9216384807949420603653029180441682524912040908013180903557388373683175749382469019312329810905160902818613300279349905946245359775732846636188601276349628
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.010666999965906143,
0.021542999893426895,
0.028449000790715218
],
[
-0.008953999727964401,
-0.008129999972879887,
-0.010459999553859234
],
[
-0.00559900002554059,
0.020068999379873276,
0.0066109998151659966
],
[
0.012167000211775303,
0.01979999989271164,
0.02181299962103367
],
[
0.00826799962669611,
0.01701200008392334,
0.003860000055283308
],
[
0.0034630000591278076,
-0.005607000086456537,
0.005433000158518553
],
[
-0.0016029999824240804,
0.01066800020635128,
0.010200000368058681
],
[
-0.008116000331938267,
0.009941999800503254,
0.010676000267267227
],
[
-0.012807000428438187,
-0.010003999806940556,
-0.005993000231683254
],
[
0.006053999997675419,
-0.010944999754428864,
0.007681999821215868
],
[
0.001588999992236495,
-0.009291999973356724,
-0.013012999668717384
],
[
0.002366000087931752,
0.012527000159025192,
-0.00304899993352592
],
[
-0.0025470000691711903,
-0.02056499943137169,
-0.0052200001664459705
],
[
0.0012329999590292573,
-0.021491000428795815,
-0.021733999252319336
],
[
0.013469000346958637,
-0.016611000522971153,
-0.027859000489115715
],
[
0.0016749999485909939,
-0.009372999891638756,
-0.007470000069588423
]
] | null |
[
[
-39.169227600097656,
0.0533260777592659,
-0.05077873542904854
],
[
0.0533260777592659,
-39.41384506225586,
0.3069148361682892
],
[
-0.05077873542904854,
0.3069148361682892,
-39.12703323364258
]
] | true | null | null | -44.223965 | null | 0.02042 | 0.037246 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:33:16 |
7751426654529191370247636765665169279415079646918449563128259422353162269483724806960309464040407589888598812754530364207132416859064254777462590754519741
|
PO_7751426654529191370247636
| null | null | null |
[
"deepmd_set.000_297"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
1135789482515045584382786629168915675361659279546633370196575622538582948569596082232357662000765763519432429206053354844634072815612942891269733686438174
|
CO_1135789482515045584382786
|
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 |
[
[
2.930492877960205,
0,
0
],
[
1.4523037672042847,
2.572528123855591,
0
],
[
0.20205439627170563,
-0.2483793944120407,
20.70781135559082
]
] |
[
[
3.877619981765747,
2.4572699069976807,
4.65077018737793
],
[
2.8162899017333984,
0.7807499766349792,
12.191699981689453
],
[
2.8532700538635254,
2.182300090789795,
9.885160446166992
],
[
2.210170030593872,
1.8219399452209473,
20.32979965209961
],
[
3.095180034637451,
0.8798800110816956,
7.319819927215576
],
[
3.2307300567626953,
1.488800048828125,
2.089289903640747
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1841048183621591715312485156536656772674226403839790560617383164822009143338253055728451484392866688325297516022132507645312980663264265573276642865837734
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.04612499848008156,
0.047658998519182205,
0.2208700031042099
],
[
0.016346000134944916,
-0.2993740141391754,
0.6247599720954895
],
[
-0.020135000348091125,
0.34396299719810486,
-0.9379310011863708
],
[
-0.12221000343561172,
0.07161799818277359,
-0.03334600105881691
],
[
0.0031479999888688326,
-0.03500499948859215,
-0.1110140010714531
],
[
0.07672599703073502,
-0.1288599967956543,
0.23666100203990936
]
] | null |
[
[
-5.156137943267822,
0.04255763068795204,
0.44364309310913086
],
[
0.04255763068795204,
-5.547135829925537,
-0.5804848074913025
],
[
0.44364309310913086,
-0.5804848074913025,
-0.9295359253883362
]
] | true | null | null | -18.338404 | null | 0.410825 | 0.999215 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:38:04 |
12741263727231447247336467164591977171367049046981596369768795423721585028273924351758169259371976441065034493356016555562570711276393855856476034856699370
|
PO_1274126372723144724733646
| null | null | null |
[
"data.039_set.000_13"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11358232622649812161553993503116596766091040382725232235738491492523582643966766438392773430310088723720041740631635651410120874836609608531213239911916965
|
CO_1135823262264981216155399
|
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 |
[
[
2.930492877960205,
0,
0
],
[
1.4523037672042847,
2.572528123855591,
0
],
[
0.20205439627170563,
-0.2483793944120407,
20.70781135559082
]
] |
[
[
3.877619981765747,
2.4572699069976807,
4.65077018737793
],
[
2.8162899017333984,
0.7807499766349792,
12.191699981689453
],
[
2.8532700538635254,
2.182300090789795,
9.885160446166992
],
[
2.210170030593872,
1.8219399452209473,
20.32979965209961
],
[
3.095180034637451,
0.8798800110816956,
7.319819927215576
],
[
3.2307300567626953,
1.488800048828125,
2.089289903640747
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1841048183621591715312485156536656772674226403839790560617383164822009143338253055728451484392866688325297516022132507645312980663264265573276642865837734
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.03911132041059632,
0.039507807206291885,
0.22465012975760285
],
[
0.011620298963490419,
-0.2530332193712885,
0.5081114606354743
],
[
-0.03751005544245864,
0.24159622059861108,
-0.9620081298836797
],
[
-0.08186807685398813,
0.03157325781873243,
0.03942353178824373
],
[
-0.0060120206437400785,
-0.0011020252385570486,
-0.11648102877060695
],
[
0.07465852541702737,
-0.05854105753715362,
0.3063040103959339
]
] | null |
[
[
-7.625565143863692,
0.005230985284397922,
0.09503502246990436
],
[
0.005230985284397922,
-7.893429733028981,
-0.6551155618605715
],
[
0.09503502246990436,
-0.6551155618605715,
-2.738022727907926
]
] | true | null | null | -21.520183 | null | 0.387544 | 0.99259 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:38:04 |
5778448098842567582892803014347042941186242306668037744375603953462834033889031551410697047428687796517168375237622886513663096036640364892477139422418675
|
PO_5778448098842567582892803
| null | null | null |
[
"data.039_set.000_13"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11358232622649812161553993503116596766091040382725232235738491492523582643966766438392773430310088723720041740631635651410120874836609608531213239911916965
|
CO_1135823262264981216155399
|
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 |
[
[
8.688094139099121,
0,
0
],
[
0.15286509692668915,
8.687955856323242,
0
],
[
0.09826558828353882,
0.10977646708488464,
9.031627655029297
]
] |
[
[
5.0866899490356445,
5.610410213470459,
5.026090145111084
],
[
7.036379814147949,
8.243149757385254,
2.3329999446868896
],
[
0.8843299746513367,
7.053390026092529,
7.421060085296631
],
[
5.321010112762451,
6.38886022567749,
7.824570178985596
],
[
7.465879917144775,
5.010159969329834,
6.200250148773193
],
[
7.753129959106445,
7.318709850311279,
5.028950214385986
],
[
4.552909851074219,
0.2031099945306778,
8.913370132446289
],
[
0.7018499970436096,
2.974179983139038,
4.367889881134033
],
[
0.9142199754714966,
4.765210151672363,
0.11254999786615372
],
[
2.9346699714660645,
0.8406599760055542,
4.072959899902344
],
[
5.52524995803833,
3.267359972000122,
6.763589859008789
],
[
3.5827200412750244,
3.3418500423431396,
4.8539299964904785
],
[
1.5963200330734253,
5.537499904632568,
4.993490219116211
],
[
0.13681000471115112,
5.107210159301758,
2.451849937438965
],
[
3.6245999336242676,
7.898940086364746,
6.117740154266357
],
[
2.903049945831299,
1.990380048751831,
6.976729869842529
],
[
2.240309953689575,
7.353330135345459,
0.5905799865722656
],
[
1.583359956741333,
2.2179200649261475,
1.7675800323486328
],
[
3.1867098808288574,
5.520430088043213,
2.635550022125244
],
[
3.959009885787964,
2.6925699710845947,
0.2292100042104721
],
[
7.583189964294434,
6.599949836730957,
0.35670000314712524
],
[
4.36421012878418,
7.870930194854736,
2.4707798957824707
],
[
5.7044501304626465,
0.5341600179672241,
4.924449920654297
],
[
7.004280090332031,
3.706480026245117,
8.967120170593262
],
[
6.788410186767578,
4.174600124359131,
3.743730068206787
],
[
7.465929985046387,
0.3909899890422821,
7.7631402015686035
],
[
0.831849992275238,
8.466469764709473,
2.6939098834991455
],
[
3.1098599433898926,
5.327690124511719,
7.808440208435059
],
[
5.421219825744629,
5.558619976043701,
1.6345499753952026
],
[
0.6878799796104431,
0.4208199977874756,
5.536980152130127
],
[
5.619949817657471,
2.2121400833129883,
2.2544898986816406
],
[
8.772680282592773,
2.1753499507904053,
7.666629791259766
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13012712035924014849514537238819104923482633791472467950758440748191742920079297423886656257058600889624966268155330194399623543897731788148753544239708039
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.4584501513333197,
1.5047212753929977,
0.253674907015027
],
[
-1.3388991020973369,
0.6183693789358522,
0.5242904579482738
],
[
-0.03857273721191027,
0.014014714899606262,
-1.0261742417166912
],
[
2.5632990510420752,
1.2895022094348383,
0.033024009502012536
],
[
1.2973054358215086,
-0.4742523350665088,
1.3326175436764904
],
[
-0.4028326941758925,
-0.2857258994162404,
-0.845142269829797
],
[
0.25760702316964185,
-0.2488793821447097,
-0.5581266122044005
],
[
-0.09271133314400175,
0.019737018890423237,
-0.1606090693116996
],
[
-0.28529530066719483,
-1.8638123266099873,
-1.0635365061490472
],
[
-0.13640513237800117,
0.5347942300426227,
-0.6781230000113588
],
[
-0.45352392513356066,
-0.8315454419098163,
0.15702670110885847
],
[
-0.14179780678272416,
0.899904711050051,
-1.1533053662140151
],
[
-0.15024871805063061,
0.2767769467634522,
0.11857012028805416
],
[
0.4597868261802368,
0.5655637315608111,
1.8083050734586301
],
[
0.14108367916190756,
-0.5403540658769349,
0.5338621323725835
],
[
-0.5925338715254082,
-0.7638099398159383,
0.6112657683916699
],
[
0.29466996170309506,
0.19864094761132098,
0.44022568443876714
],
[
0.3009057400297002,
0.27869925121839245,
-0.2589244373826824
],
[
-2.908304068638307,
-1.1375370905084148,
1.4714331737843338
],
[
-0.40905654495100596,
0.8670049423336199,
0.04889346038250776
],
[
-0.15504012418590374,
0.07062986513600195,
-0.5549986142878871
],
[
0.060039602610348866,
0.8643896854451626,
0.09310222058643872
],
[
-0.2780348068203454,
0.3976488229900296,
-0.2290535155201362
],
[
-0.14913920821565294,
0.30643724711099957,
0.8658327163924641
],
[
-0.016792319747143868,
-1.4045311354216439,
-0.6060632917886016
],
[
-5.634980692507296,
-6.993504451106831,
0.5434328253936735
],
[
1.4741101204414182,
0.05306687055465745,
0.346420861115592
],
[
-0.9158139845106534,
-1.1107758413669948,
-0.9299127870226779
],
[
2.370444842334064,
-0.882326316573228,
-1.3254578497320415
],
[
0.5222116805458694,
0.9886865378320707,
0.2564040728152053
],
[
0.252928559080364,
-0.3446099277728829,
0.3268500050778323
],
[
5.564041452062563,
7.133077894459298,
-0.37580210783523327
]
] | null |
[
[
1.0007937884914995,
14.586690312215207,
-8.000882159917786
],
[
14.586690312215207,
-8.398830742999078,
0.670954620582568
],
[
-8.000882159917786,
0.670954620582568,
-17.412545455399744
]
] | true | null | null | -110.375155 | null | 1.772671 | 9.054313 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:14:47 |
550966153669799630656201477341351600738079840223141111302923557537336546755214722559733120576987510065099845523806692561987708051536377659849690961150996
|
PO_5509661536697996306562014
| null | null | null |
[
"data.004_set.000_3"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11374097937910111329281675058756939803627103247858687251982315536629850560198818206768063362594042329286690824338711244121683351988072924715719992524133994
|
CO_1137409793791011132928167
|
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 |
[
[
8.688094139099121,
0,
0
],
[
0.15286509692668915,
8.687955856323242,
0
],
[
0.09826558828353882,
0.10977646708488464,
9.031627655029297
]
] |
[
[
5.0866899490356445,
5.610410213470459,
5.026090145111084
],
[
7.036379814147949,
8.243149757385254,
2.3329999446868896
],
[
0.8843299746513367,
7.053390026092529,
7.421060085296631
],
[
5.321010112762451,
6.38886022567749,
7.824570178985596
],
[
7.465879917144775,
5.010159969329834,
6.200250148773193
],
[
7.753129959106445,
7.318709850311279,
5.028950214385986
],
[
4.552909851074219,
0.2031099945306778,
8.913370132446289
],
[
0.7018499970436096,
2.974179983139038,
4.367889881134033
],
[
0.9142199754714966,
4.765210151672363,
0.11254999786615372
],
[
2.9346699714660645,
0.8406599760055542,
4.072959899902344
],
[
5.52524995803833,
3.267359972000122,
6.763589859008789
],
[
3.5827200412750244,
3.3418500423431396,
4.8539299964904785
],
[
1.5963200330734253,
5.537499904632568,
4.993490219116211
],
[
0.13681000471115112,
5.107210159301758,
2.451849937438965
],
[
3.6245999336242676,
7.898940086364746,
6.117740154266357
],
[
2.903049945831299,
1.990380048751831,
6.976729869842529
],
[
2.240309953689575,
7.353330135345459,
0.5905799865722656
],
[
1.583359956741333,
2.2179200649261475,
1.7675800323486328
],
[
3.1867098808288574,
5.520430088043213,
2.635550022125244
],
[
3.959009885787964,
2.6925699710845947,
0.2292100042104721
],
[
7.583189964294434,
6.599949836730957,
0.35670000314712524
],
[
4.36421012878418,
7.870930194854736,
2.4707798957824707
],
[
5.7044501304626465,
0.5341600179672241,
4.924449920654297
],
[
7.004280090332031,
3.706480026245117,
8.967120170593262
],
[
6.788410186767578,
4.174600124359131,
3.743730068206787
],
[
7.465929985046387,
0.3909899890422821,
7.7631402015686035
],
[
0.831849992275238,
8.466469764709473,
2.6939098834991455
],
[
3.1098599433898926,
5.327690124511719,
7.808440208435059
],
[
5.421219825744629,
5.558619976043701,
1.6345499753952026
],
[
0.6878799796104431,
0.4208199977874756,
5.536980152130127
],
[
5.619949817657471,
2.2121400833129883,
2.2544898986816406
],
[
8.772680282592773,
2.1753499507904053,
7.666629791259766
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13012712035924014849514537238819104923482633791472467950758440748191742920079297423886656257058600889624966268155330194399623543897731788148753544239708039
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.5469770431518555,
1.5329509973526,
0.2607269883155823
],
[
-1.487468957901001,
0.5920569896697998,
0.5348719954490662
],
[
-0.06194299831986427,
-0.05546699836850166,
-1.154860019683838
],
[
2.670391082763672,
1.1822459697723389,
0.012942000292241573
],
[
1.3940540552139282,
-0.5355169773101807,
1.4285110235214233
],
[
-0.31073498725891113,
-0.3369089961051941,
-0.8797370195388794
],
[
0.3322319984436035,
-0.23066699504852295,
-0.5324320197105408
],
[
-0.0007869999972172081,
0.0015610000118613243,
-0.10203299671411514
],
[
-0.2996070086956024,
-1.9122389554977417,
-1.0020849704742432
],
[
-0.19163000583648682,
0.7058640122413635,
-0.621321976184845
],
[
-0.4983139932155609,
-0.7283639907836914,
0.1351509988307953
],
[
-0.07892599701881409,
0.9555400013923645,
-1.2130340337753296
],
[
-0.12652699649333954,
0.3148239850997925,
0.19356100261211395
],
[
0.5145249962806702,
0.6069160103797913,
1.7909409999847412
],
[
0.02081100083887577,
-0.5994809865951538,
0.6545850038528442
],
[
-0.5612720251083374,
-0.8103960156440735,
0.47252801060676575
],
[
0.28722700476646423,
-0.00855099968612194,
0.4745219945907593
],
[
0.23465700447559357,
0.3983759880065918,
-0.22828400135040283
],
[
-3.036386013031006,
-1.152703046798706,
1.5263010263442993
],
[
-0.33695700764656067,
0.9668580293655396,
-0.01962899975478649
],
[
-0.03985999897122383,
0.024184999987483025,
-0.576479971408844
],
[
0.08872699737548828,
0.936614990234375,
0.17025600373744965
],
[
-0.394214004278183,
0.4443410038948059,
-0.3565729856491089
],
[
-0.19936099648475647,
0.4540959894657135,
0.8537129759788513
],
[
-0.07222999632358551,
-1.4021610021591187,
-0.46879398822784424
],
[
-5.734862804412842,
-7.066371917724609,
0.38662201166152954
],
[
1.4949140548706055,
0.02668599970638752,
0.4353800117969513
],
[
-0.8656970262527466,
-1.1701879501342773,
-1.1560180187225342
],
[
2.5111429691314697,
-0.9617260098457336,
-1.2894560098648071
],
[
0.5998139977455139,
1.0033210515975952,
0.35238900780677795
],
[
0.13658300042152405,
-0.4801560044288635,
0.3512760102748871
],
[
5.558678150177002,
7.30446195602417,
-0.4335379898548126
]
] | null |
[
[
17.522541046142578,
15.01370906829834,
-8.780075073242188
],
[
15.01370906829834,
7.633042335510254,
0.08387846499681473
],
[
-8.780075073242188,
0.08387846499681473,
-1.1772812604904175
]
] | true | null | null | -91.015732 | null | 1.831377 | 9.189234 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:14:47 |
12379323712594496519069302859363023469769674870374454907563134377288042515255501044076006706963179628332142934953259593704619830234957502491941692257869719
|
PO_1237932371259449651906930
| null | null | null |
[
"data.004_set.000_3"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11374097937910111329281675058756939803627103247858687251982315536629850560198818206768063362594042329286690824338711244121683351988072924715719992524133994
|
CO_1137409793791011132928167
|
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 |
[
[
5.300652503967285,
0,
0
],
[
2.599031448364258,
4.701318740844727,
0
],
[
0.03138308972120285,
-0.1039557084441185,
8.994463920593262
]
] |
[
[
5.279640197753906,
3.0999999046325684,
2.226480007171631
],
[
6.599870204925537,
2.3101298809051514,
4.511109828948975
],
[
3.9638500213623047,
2.312390089035034,
4.465159893035889
],
[
2.6193699836730957,
3.1117799282073975,
2.2482500076293945
],
[
2.6402299404144287,
3.0344700813293457,
6.7448601722717285
],
[
4.0147600173950195,
0.7150999903678894,
6.775700092315674
],
[
3.9111099243164062,
2.3560400009155273,
0.008030000142753124
],
[
2.6066699028015137,
4.632050037384033,
4.470069885253906
],
[
1.3195199966430664,
0.702430009841919,
6.733180046081543
],
[
2.623110055923462,
4.692540168762207,
0.02215000055730343
],
[
5.297979831695557,
3.0564799308776855,
6.73838996887207
],
[
6.604300022125244,
2.26213002204895,
8.98701000213623
],
[
2.671489953994751,
-0.04540000110864639,
4.481989860534668
],
[
2.6646299362182617,
-0.0002099999983329326,
0.018209999427199364
],
[
1.3603099584579468,
0.715939998626709,
2.2554800510406494
],
[
3.9886300563812256,
0.7789499759674072,
2.2537899017333984
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10501047017303053382230339345434616955323956145213885304358572355855554044316514346151226071188367454752674761224621468034825915685301304797935281533646792
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.3989740014076233,
-0.12427899986505508,
0.2821049988269806
],
[
0.09584800153970718,
-0.4843890070915222,
-0.4015290141105652
],
[
-0.0709569975733757,
-0.3256700038909912,
0.5978440046310425
],
[
-0.28699299693107605,
-0.19912199676036835,
-0.029805999249219894
],
[
0.18748199939727783,
0.319907009601593,
-0.09032899886369705
],
[
-0.5517809987068176,
-0.2526080012321472,
-0.4967249929904938
],
[
0.4341470003128052,
-0.23555000126361847,
-0.1885329931974411
],
[
0.05877799913287163,
0.3698219954967499,
0.5683919787406921
],
[
0.6835500001907349,
-0.25029200315475464,
0.13505999743938446
],
[
-0.29429900646209717,
0.2973569929599762,
-0.28374698758125305
],
[
-0.263604998588562,
0.5066840052604675,
0.12200900167226791
],
[
0.0187780000269413,
-0.49807101488113403,
0.0005830000154674053
],
[
-0.10487700253725052,
0.10772299766540527,
0.5130059719085693
],
[
-0.15795999765396118,
0.06859699636697769,
-0.5321580171585083
],
[
-0.38005900382995605,
0.914093017578125,
0.0029849999118596315
],
[
0.23299099504947662,
-0.21422100067138672,
-0.19914600253105164
]
] | null |
[
[
106.58901977539062,
1.047706127166748,
-0.4269668757915497
],
[
1.047706127166748,
97.99488067626953,
1.1095582246780396
],
[
-0.4269668757915497,
1.1095582246780396,
96.74980926513672
]
] | true | null | null | -40.560242 | null | 0.583565 | 0.989959 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:26:21 |
9304028893548351154050339184275997921129375314678596628022584778927614348403443117390014629035812494468296791708842543379747724810222738935376914365174234
|
PO_9304028893548351154050339
| null | null | null |
[
"deepmd_set.000_535"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11383091628801075701990749573315264872328288128770073902856967383300515933292200007352750298867843148655098257452763639113865462339929550366714827201733531
|
CO_1138309162880107570199074
|
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 |
[
[
5.300652503967285,
0,
0
],
[
2.599031448364258,
4.701318740844727,
0
],
[
0.03138308972120285,
-0.1039557084441185,
8.994463920593262
]
] |
[
[
5.279640197753906,
3.0999999046325684,
2.226480007171631
],
[
6.599870204925537,
2.3101298809051514,
4.511109828948975
],
[
3.9638500213623047,
2.312390089035034,
4.465159893035889
],
[
2.6193699836730957,
3.1117799282073975,
2.2482500076293945
],
[
2.6402299404144287,
3.0344700813293457,
6.7448601722717285
],
[
4.0147600173950195,
0.7150999903678894,
6.775700092315674
],
[
3.9111099243164062,
2.3560400009155273,
0.008030000142753124
],
[
2.6066699028015137,
4.632050037384033,
4.470069885253906
],
[
1.3195199966430664,
0.702430009841919,
6.733180046081543
],
[
2.623110055923462,
4.692540168762207,
0.02215000055730343
],
[
5.297979831695557,
3.0564799308776855,
6.73838996887207
],
[
6.604300022125244,
2.26213002204895,
8.98701000213623
],
[
2.671489953994751,
-0.04540000110864639,
4.481989860534668
],
[
2.6646299362182617,
-0.0002099999983329326,
0.018209999427199364
],
[
1.3603099584579468,
0.715939998626709,
2.2554800510406494
],
[
3.9886300563812256,
0.7789499759674072,
2.2537899017333984
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10501047017303053382230339345434616955323956145213885304358572355855554044316514346151226071188367454752674761224621468034825915685301304797935281533646792
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.3921135845351922,
-0.1432526631695727,
0.27316612936204154
],
[
0.10524002485165453,
-0.45841581535476267,
-0.38814740698947264
],
[
-0.06203902595882164,
-0.31451537204350566,
0.5839740281994935
],
[
-0.29058707838567654,
-0.2084220782436398,
-0.029568039866184767
],
[
0.18651820131823166,
0.3012318808443705,
-0.08821470630430431
],
[
-0.5601964628514406,
-0.25917945053672675,
-0.4835672495838663
],
[
0.4295066966766384,
-0.2273541307810059,
-0.18494041321393093
],
[
0.06550271031486687,
0.3752346876046765,
0.5507662463564879
],
[
0.6616995303437012,
-0.25823631258869184,
0.12550527787296414
],
[
-0.27799196699813694,
0.30437928090750593,
-0.2784218975752136
],
[
-0.2616062784380639,
0.4874276452065837,
0.11922812766446751
],
[
0.0272136421489603,
-0.4676824594439307,
0.009431907275371222
],
[
-0.0996151222703747,
0.11869307115591396,
0.5051488570941137
],
[
-0.14788773436515015,
0.0773129455072481,
-0.520907344831777
],
[
-0.3855863790658775,
0.8875398983560436,
0.0024151302475634573
],
[
0.21773265291863816,
-0.2147801413021876,
-0.19585769824372007
]
] | null |
[
[
89.05475237787951,
1.065339683046308,
-0.42053625749524026
],
[
1.065339683046308,
80.77215117209612,
1.1296987950380923
],
[
-0.42053625749524026,
1.1296987950380923,
79.91230056567306
]
] | true | null | null | -54.286308 | null | 0.57075 | 0.967683 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:26:21 |
4348814745529953699028053597226475949165804108237702881337697210208653921319408403037996211696670580841339727382488907608401080646805431675728202089759350
|
PO_4348814745529953699028053
| null | null | null |
[
"deepmd_set.000_535"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11383091628801075701990749573315264872328288128770073902856967383300515933292200007352750298867843148655098257452763639113865462339929550366714827201733531
|
CO_1138309162880107570199074
|
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 |
[
[
4.009994029998779,
0,
0
],
[
0.030155276879668236,
3.968942165374756,
0
],
[
-0.23111125826835632,
0.24216635525226593,
10.158180236816406
]
] |
[
[
-0.029009999707341194,
2.0389299392700195,
2.2075700759887695
],
[
3.814340114593506,
0.2868100106716156,
7.425290107727051
],
[
1.7399200201034546,
4.176670074462891,
9.154879570007324
],
[
3.8920199871063232,
2.2300000190734863,
5.803750038146973
],
[
-0.048900000751018524,
0.2267100065946579,
4.054830074310303
],
[
2.060029983520508,
1.9622100591659546,
0.47161000967025757
],
[
1.8507599830627441,
4.02754020690918,
5.724319934844971
],
[
1.8927099704742432,
2.160749912261963,
7.505380153656006
],
[
3.917949914932251,
0.01104000024497509,
0.4396899938583374
],
[
2.022890090942383,
3.862380027770996,
2.1891000270843506
],
[
-0.16231000423431396,
2.2098801136016846,
9.184160232543945
],
[
1.9953299760818481,
2.005539894104004,
3.885629892349243
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8439822162643396048758248685109064128051081065463543639443606711022496323127682883130715622462098726780882603763369092553753802590506354226074114789969364
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
1.2633320093154907,
-0.23614999651908875,
0.2161179929971695
],
[
-0.3711540102958679,
-1.2656220197677612,
0.4468500018119812
],
[
0.43966400623321533,
-0.17635799944400787,
-3.8697540760040283
],
[
0.17073200643062592,
-0.49600300192832947,
-1.884740948677063
],
[
-0.715146005153656,
-1.5121899843215942,
-1.2622179985046387
],
[
-0.9993450045585632,
-0.8585190176963806,
4.322318077087402
],
[
1.3110400438308716,
1.1998909711837769,
-0.2888979911804199
],
[
-0.7057290077209473,
0.052382998168468475,
-0.9790700078010559
],
[
1.4866570234298706,
-0.3193010091781616,
5.284401893615723
],
[
-1.085644006729126,
2.5272700786590576,
0.6910009980201721
],
[
-0.021794000640511513,
1.0796170234680176,
-4.633739948272705
],
[
-0.7726119756698608,
0.004982000216841698,
1.9577319622039795
]
] | null |
[
[
100.02581024169922,
-0.7139204740524292,
4.396901607513428
],
[
-0.7139204740524292,
102.4963607788086,
-5.931001663208008
],
[
4.396901607513428,
-5.931001663208008,
100.48362731933594
]
] | true | null | null | -24.856895 | null | 2.780925 | 5.498819 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:57:09 |
9495220408285314569659268985711516566480748910159964983600742553638200629555681548550598085112958806212697371626481728539665546713697167186248614240320560
|
PO_9495220408285314569659268
| null | null | null |
[
"data.025_set.000_1"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11397236682798490605132038981820788073396711634706048369454629138305707079782426226400744484341177648827536103131817916456317284110387288216274000730546574
|
CO_1139723668279849060513203
|
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 |
[
[
4.009994029998779,
0,
0
],
[
0.030155276879668236,
3.968942165374756,
0
],
[
-0.23111125826835632,
0.24216635525226593,
10.158180236816406
]
] |
[
[
-0.029009999707341194,
2.0389299392700195,
2.2075700759887695
],
[
3.814340114593506,
0.2868100106716156,
7.425290107727051
],
[
1.7399200201034546,
4.176670074462891,
9.154879570007324
],
[
3.8920199871063232,
2.2300000190734863,
5.803750038146973
],
[
-0.048900000751018524,
0.2267100065946579,
4.054830074310303
],
[
2.060029983520508,
1.9622100591659546,
0.47161000967025757
],
[
1.8507599830627441,
4.02754020690918,
5.724319934844971
],
[
1.8927099704742432,
2.160749912261963,
7.505380153656006
],
[
3.917949914932251,
0.01104000024497509,
0.4396899938583374
],
[
2.022890090942383,
3.862380027770996,
2.1891000270843506
],
[
-0.16231000423431396,
2.2098801136016846,
9.184160232543945
],
[
1.9953299760818481,
2.005539894104004,
3.885629892349243
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8439822162643396048758248685109064128051081065463543639443606711022496323127682883130715622462098726780882603763369092553753802590506354226074114789969364
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
1.2474146381255928,
-0.20360327927630223,
0.2087778657340301
],
[
-0.38547874863245235,
-1.1993101515540583,
0.4783915661579908
],
[
0.3740726179063545,
-0.18085310779020222,
-3.832469213313327
],
[
0.1684234376660923,
-0.42358614761027213,
-1.842433192768188
],
[
-0.6981596247248797,
-1.4022842281337025,
-1.273694448505749
],
[
-0.9477333014079312,
-0.8639806219821187,
4.238953455667528
],
[
1.2682372471502465,
1.1138254690812925,
-0.2820949474652649
],
[
-0.6651512266826355,
0.027388422399930334,
-0.9499958276922627
],
[
1.420784588785209,
-0.3074378088570619,
5.237783890642122
],
[
-1.0614960831205549,
2.4216317881913123,
0.6502678080288293
],
[
0.01900169324649227,
1.0772991491533443,
-4.5629435670494125
],
[
-0.7399141598399949,
-0.05908944078132525,
1.9294565658602185
]
] | null |
[
[
86.10094581425835,
-0.6467592136292707,
4.128186027475692
],
[
-0.6467592136292707,
88.55463482579303,
-5.661078461397616
],
[
4.128186027475692,
-5.661078461397616,
88.88434061408552
]
] | true | null | null | -35.530002 | null | 2.717902 | 5.435764 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:57:09 |
5720057579386322297633877759537347910322156626758097633491088736207936607149891666706192040877398798891336105649895407057396842127434260794330535275077113
|
PO_5720057579386322297633877
| null | null | null |
[
"data.025_set.000_1"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11397236682798490605132038981820788073396711634706048369454629138305707079782426226400744484341177648827536103131817916456317284110387288216274000730546574
|
CO_1139723668279849060513203
|
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 |
[
[
2.907853841781616,
0,
0
],
[
1.4077531099319458,
2.600801706314087,
0
],
[
0.15941445529460907,
0.2572247385978699,
13.785941123962402
]
] |
[
[
1.4141900539398193,
0.925279974937439,
2.8494598865509033
],
[
1.6897200345993042,
1.3151600360870361,
11.817000389099121
],
[
1.4448100328445435,
2.6093900203704834,
5.120719909667969
],
[
0.19438999891281128,
0.19855999946594238,
9.416230201721191
],
[
1.5039700269699097,
0.9318100214004517,
7.10290002822876
],
[
4.218080043792725,
2.5192298889160156,
0.4417499899864197
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1466777861269401540290314659788416968602217188653536289414701472209491595963085488547815650418934156143277410312833479438599391820215342286416307025788813
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.06468766094148953,
-0.0008331519552534604,
-0.5709212188132171
],
[
0.03287962648785447,
-0.12746331442552294,
0.021248417066358365
],
[
-0.030975294437727487,
0.045379393774005336,
-2.5908422661133117
],
[
-0.1296067190707705,
-0.032814031482302795,
0.3888956232319949
],
[
0.09168647667570097,
0.04438220001242435,
2.6951156008310964
],
[
-0.028671748093617454,
0.07134790942413988,
0.05650379536830483
]
] | null |
[
[
0.18482519623071259,
0.059987299409058684,
-0.462027753294306
],
[
0.059987299409058684,
0.30508360038593985,
-0.46722935573303614
],
[
-0.462027753294306,
-0.46722935573303614,
5.610742003650671
]
] | true | null | null | -22.649937 | null | 1.083839 | 2.69704 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:22:53 |
12371122154495334030411575163118912597306463922039283110555094388801992448184382970624404626019394565787404699415599744187188947072340939271863459435005032
|
PO_1237112215449533403041157
| null | null | null |
[
"data.037_set.000_11"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11401957649744153096171497008467148425769526299673085955337755810562777493467607036001857743309886627577462035412646653673968674871255945849935287172281545
|
CO_1140195764974415309617149
|
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 |
[
[
2.907853841781616,
0,
0
],
[
1.4077531099319458,
2.600801706314087,
0
],
[
0.15941445529460907,
0.2572247385978699,
13.785941123962402
]
] |
[
[
1.4141900539398193,
0.925279974937439,
2.8494598865509033
],
[
1.6897200345993042,
1.3151600360870361,
11.817000389099121
],
[
1.4448100328445435,
2.6093900203704834,
5.120719909667969
],
[
0.19438999891281128,
0.19855999946594238,
9.416230201721191
],
[
1.5039700269699097,
0.9318100214004517,
7.10290002822876
],
[
4.218080043792725,
2.5192298889160156,
0.4417499899864197
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1466777861269401540290314659788416968602217188653536289414701472209491595963085488547815650418934156143277410312833479438599391820215342286416307025788813
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.06369899958372116,
-0.029516000300645828,
-0.6708430051803589
],
[
0.007348000071942806,
-0.2063239961862564,
0.04247799888253212
],
[
-0.04423600062727928,
0.049288999289274216,
-2.6736419200897217
],
[
-0.14365999400615692,
-0.014038000255823135,
0.4731149971485138
],
[
0.11604999750852585,
0.06780000030994415,
2.7971038818359375
],
[
0.0007989999721758068,
0.13278800249099731,
0.03178799897432327
]
] | null |
[
[
4.201862335205078,
0.11208563297986984,
-0.5079976320266724
],
[
0.11208563297986984,
4.026864528656006,
-0.5501595139503479
],
[
-0.5079976320266724,
-0.5501595139503479,
9.985005378723145
]
] | true | null | null | -18.605555 | null | 1.165211 | 2.800331 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:22:53 |
3826764030855279303813503634858298815682679777530126586533252440634368528168804997106025494922469143969484918291994436768038062355418107338595178680999015
|
PO_3826764030855279303813503
| null | null | null |
[
"data.037_set.000_11"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11401957649744153096171497008467148425769526299673085955337755810562777493467607036001857743309886627577462035412646653673968674871255945849935287172281545
|
CO_1140195764974415309617149
|
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 |
[
[
7.642199993133545,
0,
0
],
[
0,
7.642199993133545,
0
],
[
0,
0,
7.642199993133545
]
] |
[
[
7.638070106506348,
3.838249921798706,
3.815850019454956
],
[
1.894700050354004,
5.724299907684326,
5.696080207824707
],
[
5.767189979553223,
5.731659889221191,
5.735020160675049
],
[
5.723490238189697,
5.718639850616455,
1.9278199672698975
],
[
3.8666000366210938,
3.7994399070739746,
3.760550022125244
],
[
0.001930000027641654,
3.804919958114624,
0.07565999776124954
],
[
1.8798199892044067,
1.911910057067871,
5.722859859466553
],
[
3.8310000896453857,
3.8452999591827393,
7.6298699378967285
],
[
1.9032200574874878,
5.732180118560791,
1.916509985923767
],
[
5.728549957275391,
1.9386999607086182,
1.9229799509048462
],
[
3.8153998851776123,
7.629489898681641,
3.866219997406006
],
[
0.01696999929845333,
7.628459930419922,
0.004029999952763319
],
[
7.621530055999756,
0.052570000290870667,
3.790179967880249
],
[
1.9158300161361694,
1.9016599655151367,
1.9232300519943237
],
[
3.8259899616241455,
7.634079933166504,
0.005690000019967556
],
[
5.707310199737549,
1.888260006904602,
5.702849864959717
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4525496327078242896130944611624963305584457301799623444939635041855349411265658923596820880127168299452343768642572638659665542495677300187806824150194310
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.009165778893573513,
0.04145884316775621,
0.016250256391435586
],
[
0.00006088280717793729,
0.004455787241227544,
-0.029624143700004917
],
[
0.010865294823767127,
0.010349590660922763,
0.007809686095149839
],
[
-0.009722416933936195,
-0.04314937448597972,
0.012714548705753297
],
[
0.05955881401852189,
-0.030006024045348967,
-0.08540750770907839
],
[
0.010302945103322305,
-0.008744915612647362,
0.0772240832976232
],
[
-0.036324993608594765,
-0.022470075747449275,
-0.011022740992238302
],
[
0.023994189395940196,
0.016461474301570952,
-0.0006234603526955387
],
[
-0.015712392340329888,
-0.0051833594763738885,
-0.016660919712829816
],
[
0.014996225989449948,
0.05813896163530752,
0.033079465101955606
],
[
-0.008897526256539704,
-0.003629506654859814,
0.047743019910080425
],
[
0.022398963951684735,
-0.019777498360327928,
-0.0008900131923029473
],
[
-0.01357580746670553,
0.058795864718489486,
-0.013828394209282287
],
[
-0.03134233496071161,
-0.007418647805477293,
0.004461472974024364
],
[
0.012188077939467468,
-0.002899650222181121,
0.012807307693143888
],
[
-0.047621697415862696,
-0.045915467279670004,
-0.05421366109688123
]
] | null |
[
[
-46.5588748062262,
-0.012606346314052,
0.001246360461286431
],
[
-0.012606346314052,
-46.5538743790386,
-0.005068954794767501
],
[
0.001246360461286431,
-0.005068954794767501,
-46.52161017513251
]
] | true | null | null | -46.867522 | null | 0.047927 | 0.108361 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:21:06 |
5773097031202222722519415521062105941039094440261214299476010675787081190138869432753289754286957503837956011282978943999295939585634866840277628091781467
|
PO_5773097031202222722519415
| null | null | null |
[
"deepmd_set.000_519"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11405407401009832764669662251817391066188419275663155583023079362223725805925530229230834921681302160805520019988109853087097688745345646551715478907772159
|
CO_1140540740100983276466966
|
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 |
[
[
7.642199993133545,
0,
0
],
[
0,
7.642199993133545,
0
],
[
0,
0,
7.642199993133545
]
] |
[
[
7.638070106506348,
3.838249921798706,
3.815850019454956
],
[
1.894700050354004,
5.724299907684326,
5.696080207824707
],
[
5.767189979553223,
5.731659889221191,
5.735020160675049
],
[
5.723490238189697,
5.718639850616455,
1.9278199672698975
],
[
3.8666000366210938,
3.7994399070739746,
3.760550022125244
],
[
0.001930000027641654,
3.804919958114624,
0.07565999776124954
],
[
1.8798199892044067,
1.911910057067871,
5.722859859466553
],
[
3.8310000896453857,
3.8452999591827393,
7.6298699378967285
],
[
1.9032200574874878,
5.732180118560791,
1.916509985923767
],
[
5.728549957275391,
1.9386999607086182,
1.9229799509048462
],
[
3.8153998851776123,
7.629489898681641,
3.866219997406006
],
[
0.01696999929845333,
7.628459930419922,
0.004029999952763319
],
[
7.621530055999756,
0.052570000290870667,
3.790179967880249
],
[
1.9158300161361694,
1.9016599655151367,
1.9232300519943237
],
[
3.8259899616241455,
7.634079933166504,
0.005690000019967556
],
[
5.707310199737549,
1.888260006904602,
5.702849864959717
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4525496327078242896130944611624963305584457301799623444939635041855349411265658923596820880127168299452343768642572638659665542495677300187806824150194310
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.006552999839186668,
0.029820000752806664,
-0.008390000090003014
],
[
-0.0115130003541708,
0.008125999942421913,
-0.03581099957227707
],
[
0.0208979994058609,
0.021764000877738,
0.005648000165820122
],
[
-0.00829899962991476,
-0.06083400174975395,
0.012946000322699547
],
[
0.07193700224161148,
-0.032370999455451965,
-0.09936200082302094
],
[
0.0095210000872612,
-0.0052269999869167805,
0.1002350002527237
],
[
-0.03667699918150902,
-0.026119999587535858,
-0.0156870000064373
],
[
0.027143999934196472,
0.025669999420642853,
0.018025999888777733
],
[
-0.014852000400424004,
-0.0032999999821186066,
-0.008456000126898289
],
[
0.017474999651312828,
0.07494600117206573,
0.04692300036549568
],
[
-0.00623599998652935,
0.0008430000161752105,
0.059668999165296555
],
[
0.02793700061738491,
-0.020589999854564667,
0.006136000156402588
],
[
-0.015665000304579735,
0.06585299968719482,
-0.01843000017106533
],
[
-0.033271998167037964,
-0.009105999954044819,
0.008822999894618988
],
[
0.007263000123202801,
-0.01283199992030859,
-0.001908999984152615
],
[
-0.04877400025725365,
-0.05617599934339523,
-0.07054200023412704
]
] | null |
[
[
-43.76095962524414,
-0.0056467498652637005,
-0.005861253943294287
],
[
-0.0056467498652637005,
-43.7532844543457,
-0.004184222314506769
],
[
-0.005861253943294287,
-0.004184222314506769,
-43.754554748535156
]
] | true | null | null | -37.950829 | null | 0.056649 | 0.126869 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:21:06 |
12520886838583070525040764707270723506688937329669293378361046857797432312262684078973385764969518657889936173494351526023295076571255494499118831880667142
|
PO_1252088683858307052504076
| null | null | null |
[
"deepmd_set.000_519"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11405407401009832764669662251817391066188419275663155583023079362223725805925530229230834921681302160805520019988109853087097688745345646551715478907772159
|
CO_1140540740100983276466966
|
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 |
[
[
7.3152055740356445,
0,
0
],
[
-0.13147404789924622,
7.298037052154541,
0
],
[
0.1151694729924202,
0.16730189323425293,
7.191915988922119
]
] |
[
[
5.472660064697266,
1.8772599697113037,
1.7752100229263306
],
[
0.06347999721765518,
0.10935000330209732,
3.6071701049804688
],
[
1.844059944152832,
5.573949813842773,
5.39277982711792
],
[
1.832509994506836,
1.8554799556732178,
1.8341699838638306
],
[
7.315810203552246,
3.851449966430664,
7.167699813842773
],
[
5.515920162200928,
1.9475500583648682,
5.375450134277344
],
[
7.306290149688721,
3.6990299224853516,
3.570470094680786
],
[
3.658979892730713,
7.43228006362915,
7.152279853820801
],
[
3.6158199310302734,
3.6689999103546143,
0.00925000011920929
],
[
1.8572800159454346,
1.967960000038147,
5.363279819488525
],
[
3.666800022125244,
3.717060089111328,
3.6134700775146484
],
[
3.580049991607666,
7.3562397956848145,
3.6181299686431885
],
[
5.474339962005615,
5.587530136108398,
5.417150020599365
],
[
1.7464100122451782,
5.5346198081970215,
1.8048499822616577
],
[
7.3126301765441895,
0.019899999722838402,
0.029999999329447746
],
[
5.443059921264648,
5.5146098136901855,
1.8018100261688232
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7978446207965572696072903421102958995850732030909225634301269477010255629906502660326166985678252475228293748184237707346650901670907844119950309182216079
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.01001258753427272,
0.012276223793153268,
-0.018206508772453594
],
[
-0.005233245873079309,
-0.013261787356596208,
0.011556332130362876
],
[
0.01950426962799466,
-0.007286321596576727,
0.0156592434412797
],
[
0.006433636701779051,
0.005039668965645302,
-0.0004832885220707392
],
[
-0.0020523538305166344,
0.03084915436156138,
-0.02975876032908156
],
[
-0.009519876694106165,
-0.018530206537508736,
-0.01580794885185719
],
[
0.012374087107912648,
0.005279621781406528,
-0.013041755583428514
],
[
-0.00018354710279342595,
0.003283086364505545,
0.002130989078421925
],
[
-0.02213293489051604,
-0.024032782862675364,
0.02559960738524867
],
[
-0.037311870713534416,
-0.009575846456324736,
0.0028744185588718482
],
[
0.001252763593966786,
-0.01867955986630066,
-0.004706842768099044
],
[
0.011819681657028038,
-0.01779958188145997,
-0.010503861481448256
],
[
0.0051853725475079476,
0.01531555157544472,
-0.005775433044268696
],
[
0.00847474143150976,
0.012728706619002859,
-0.0028503221535347988
],
[
0.011199021280456578,
0.030511873179869444,
0.022018206699887903
],
[
0.010160839926133536,
-0.006115800533582573,
0.021117923846320504
]
] | null |
[
[
-41.94088575932192,
-0.3756382330232507,
0.30336710201869715
],
[
-0.3756382330232507,
-41.861216276494915,
0.48807787186150453
],
[
0.30336710201869715,
0.48807787186150453,
-41.44394897156129
]
] | true | null | null | -53.612169 | null | 0.024243 | 0.042912 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:37:49 |
6305254244146670269610692762116034587293966092297784532529724976667549327158587936573986809136722327152327151040581112882906040057553203758043200566158151
|
PO_6305254244146670269610692
| null | null | null |
[
"deepmd_set.000_377"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
1140657984846148105402751556090377089841414982049801442036887135605842919857878568564056572243314483501971352856665366817948819945619468806462967605651590
|
CO_1140657984846148105402751
|
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 |
[
[
7.3152055740356445,
0,
0
],
[
-0.13147404789924622,
7.298037052154541,
0
],
[
0.1151694729924202,
0.16730189323425293,
7.191915988922119
]
] |
[
[
5.472660064697266,
1.8772599697113037,
1.7752100229263306
],
[
0.06347999721765518,
0.10935000330209732,
3.6071701049804688
],
[
1.844059944152832,
5.573949813842773,
5.39277982711792
],
[
1.832509994506836,
1.8554799556732178,
1.8341699838638306
],
[
7.315810203552246,
3.851449966430664,
7.167699813842773
],
[
5.515920162200928,
1.9475500583648682,
5.375450134277344
],
[
7.306290149688721,
3.6990299224853516,
3.570470094680786
],
[
3.658979892730713,
7.43228006362915,
7.152279853820801
],
[
3.6158199310302734,
3.6689999103546143,
0.00925000011920929
],
[
1.8572800159454346,
1.967960000038147,
5.363279819488525
],
[
3.666800022125244,
3.717060089111328,
3.6134700775146484
],
[
3.580049991607666,
7.3562397956848145,
3.6181299686431885
],
[
5.474339962005615,
5.587530136108398,
5.417150020599365
],
[
1.7464100122451782,
5.5346198081970215,
1.8048499822616577
],
[
7.3126301765441895,
0.019899999722838402,
0.029999999329447746
],
[
5.443059921264648,
5.5146098136901855,
1.8018100261688232
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7978446207965572696072903421102958995850732030909225634301269477010255629906502660326166985678252475228293748184237707346650901670907844119950309182216079
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.018292000517249107,
0.012316999956965446,
-0.010495999827980995
],
[
-0.003771000076085329,
0.008442999795079231,
-0.004197999835014343
],
[
0.02312299981713295,
-0.024265000596642494,
0.012264999561011791
],
[
0.016791999340057373,
-0.006634999997913837,
0.021547000855207443
],
[
-0.021341999992728233,
0.02477099932730198,
-0.017853999510407448
],
[
0.002122000092640519,
-0.01282500009983778,
-0.004747000057250261
],
[
0.002520000096410513,
-0.014089999720454216,
-0.0047900001518428326
],
[
0.001728000002913177,
-0.015314999967813492,
-0.01527199987322092
],
[
0.005338999908417463,
-0.0039519998244941235,
0.019509999081492424
],
[
-0.02891400083899498,
0.005570000037550926,
-0.021421000361442566
],
[
0.0036609999369829893,
-0.0059009999968111515,
-0.010975000448524952
],
[
0.009568000212311745,
-0.011838999576866627,
0.015220999717712402
],
[
-0.008740000426769257,
0.017611000686883926,
-0.007747000083327293
],
[
-0.007666000165045261,
0.023041000589728355,
-0.0004670000053010881
],
[
0.0022789998911321163,
0.016085999086499214,
0.01974800042808056
],
[
0.021550999954342842,
-0.013015000149607658,
0.009498000144958496
]
] | null |
[
[
-39.031517028808594,
-0.139729306101799,
0.07424893975257874
],
[
-0.139729306101799,
-39.03887939453125,
0.15886248648166656
],
[
0.07424893975257874,
0.15886248648166656,
-39.208560943603516
]
] | true | null | null | -44.29628 | null | 0.023481 | 0.037254 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:37:49 |
1462140069379250805064347824179745558250377171166783248129029610133612185467754732145402530250147782750830534940218033381443382114421924692256691176217700
|
PO_1462140069379250805064347
| null | null | null |
[
"deepmd_set.000_377"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
1140657984846148105402751556090377089841414982049801442036887135605842919857878568564056572243314483501971352856665366817948819945619468806462967605651590
|
CO_1140657984846148105402751
|
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 |
[
[
6.925741672515869,
0,
0
],
[
3.4628729820251465,
5.997868061065674,
0
],
[
-0.000003127999889329658,
1.7600000035145058e-7,
11.326494216918945
]
] |
[
[
6.647649765014648,
0.8977900147438049,
0.7686499953269958
],
[
5.567629814147949,
2.9028899669647217,
10.680500030517578
],
[
2.736959934234619,
0.33294999599456787,
1.1665899753570557
],
[
8.283869743347168,
3.9734699726104736,
4.984869956970215
],
[
6.976880073547363,
4.603280067443848,
9.100379943847656
],
[
7.455249786376953,
3.840970039367676,
1.5120199918746948
],
[
4.314479827880859,
4.558279991149902,
1.4673800468444824
],
[
1.0215200185775757,
1.1526800394058228,
5.0487799644470215
],
[
7.899179935455322,
2.3174901008605957,
7.059599876403809
],
[
3.320420026779175,
1.465090036392212,
9.6351900100708
],
[
3.7242400646209717,
3.214430093765259,
3.7422900199890137
],
[
4.902929782867432,
5.708889961242676,
9.967960357666016
],
[
5.925680160522461,
5.221290111541748,
3.930840015411377
],
[
2.804689884185791,
3.9907400608062744,
8.972860336303711
],
[
9.182999610900879,
5.180500030517578,
2.923530101776123
],
[
5.807449817657471,
0.6214799880981445,
9.650540351867676
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2283913581613569209359363734917210517794790534169594658127259353903536517188375775020723960092937983384662131981559989905641674424375474698222717007992009
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.4148899221810306,
0.4510475398835588,
1.341978397342054
],
[
-0.4781799191196402,
2.044859030482756,
0.9950194984982879
],
[
0.7942325817877651,
0.7491016487187446,
-0.0648642209162811
],
[
-0.7754234480699869,
-0.4425085047026717,
0.5903925703167833
],
[
2.1404280622109373,
-0.7281595614993208,
-0.7479707797490927
],
[
-0.9101890338224623,
-0.6587181214069806,
-0.6406310978374448
],
[
0.6296987878303063,
-1.2979081475584016,
-0.6699358663965339
],
[
0.0879266087417559,
-2.323690683899813,
-4.146009842048568
],
[
0.04855720599063197,
2.603310435519604,
4.889180731122423
],
[
-0.08981109416001298,
0.5688228574403057,
0.13150955843980788
],
[
0.8190967584985277,
-1.0612889078385122,
0.43660403926278013
],
[
-2.1683127315830095,
-0.07311477823441631,
0.577199429801946
],
[
0.30283863874641376,
-0.35711299867152646,
-0.4388115414216203
],
[
-0.2967691671463246,
0.15877150756853378,
0.06314007890054353
],
[
-0.7368137338642213,
2.357035250218651,
-0.5129520826137964
],
[
0.2178325920615123,
-1.990445329224132,
-1.8038472913155503
]
] | null |
[
[
-7.598393484062728,
-3.3577532454466317,
-2.99568405296899
],
[
-3.3577532454466317,
-3.4845886934680825,
2.8781755757640544
],
[
-2.99568405296899,
2.8781755757640544,
-1.647206041260592
]
] | true | null | null | -47.708404 | null | 1.998026 | 5.539284 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:34:50 |
8914497960679805822771136945907952537796230874596861843531905972357474347712544870587204191940905437458064768487305684740124215038956936711999034300111107
|
PO_8914497960679805822771136
| null | null | null |
[
"data.008_set.000_23"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1140767104129805899061934966194378850575826945030424352028472803908871028896484156840047159282223591636799992076078649933247511576793523758481235066582294
|
CO_1140767104129805899061934
|
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 |
[
[
6.925741672515869,
0,
0
],
[
3.4628729820251465,
5.997868061065674,
0
],
[
-0.000003127999889329658,
1.7600000035145058e-7,
11.326494216918945
]
] |
[
[
6.647649765014648,
0.8977900147438049,
0.7686499953269958
],
[
5.567629814147949,
2.9028899669647217,
10.680500030517578
],
[
2.736959934234619,
0.33294999599456787,
1.1665899753570557
],
[
8.283869743347168,
3.9734699726104736,
4.984869956970215
],
[
6.976880073547363,
4.603280067443848,
9.100379943847656
],
[
7.455249786376953,
3.840970039367676,
1.5120199918746948
],
[
4.314479827880859,
4.558279991149902,
1.4673800468444824
],
[
1.0215200185775757,
1.1526800394058228,
5.0487799644470215
],
[
7.899179935455322,
2.3174901008605957,
7.059599876403809
],
[
3.320420026779175,
1.465090036392212,
9.6351900100708
],
[
3.7242400646209717,
3.214430093765259,
3.7422900199890137
],
[
4.902929782867432,
5.708889961242676,
9.967960357666016
],
[
5.925680160522461,
5.221290111541748,
3.930840015411377
],
[
2.804689884185791,
3.9907400608062744,
8.972860336303711
],
[
9.182999610900879,
5.180500030517578,
2.923530101776123
],
[
5.807449817657471,
0.6214799880981445,
9.650540351867676
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2283913581613569209359363734917210517794790534169594658127259353903536517188375775020723960092937983384662131981559989905641674424375474698222717007992009
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.5830000042915344,
0.4629580080509186,
1.334967017173767
],
[
-0.5696629881858826,
2.141719102859497,
0.9530720114707947
],
[
0.6763309836387634,
0.6156200170516968,
-0.08257400244474411
],
[
-0.8040480017662048,
-0.5340279936790466,
0.5256779789924622
],
[
2.2668490409851074,
-0.6639930009841919,
-0.852545976638794
],
[
-1.172747015953064,
-0.6199849843978882,
-0.4988979995250702
],
[
0.8172739744186401,
-1.2361609935760498,
-0.5974060297012329
],
[
0.14183199405670166,
-2.2478420734405518,
-4.069659233093262
],
[
0.11351799964904785,
2.746103048324585,
4.921825885772705
],
[
-0.055149998515844345,
0.5015990138053894,
0.07874099910259247
],
[
0.7848330140113831,
-0.9233589768409729,
0.5292159914970398
],
[
-2.2263879776000977,
-0.17281599342823029,
0.6973639726638794
],
[
0.3742150068283081,
-0.458965003490448,
-0.5797730088233948
],
[
-0.2949039936065674,
0.13320299983024597,
-0.02084599994122982
],
[
-0.8005480170249939,
2.3270699977874756,
-0.44894999265670776
],
[
0.16559800505638123,
-2.07112193107605,
-1.8902100324630737
]
] | null |
[
[
-0.7864631414413452,
-3.3000664710998535,
-3.372166395187378
],
[
-3.3000664710998535,
3.8253374099731445,
2.6239821910858154
],
[
-3.372166395187378,
2.6239821910858154,
5.321967124938965
]
] | true | null | null | -41.054409 | null | 2.025571 | 5.637228 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:34:50 |
7353507712178395904476028501832635627851537931756114613133413948370492998794664459772098551461992222493103386801106080168377326296810515370487834762815620
|
PO_7353507712178395904476028
| null | null | null |
[
"data.008_set.000_23"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1140767104129805899061934966194378850575826945030424352028472803908871028896484156840047159282223591636799992076078649933247511576793523758481235066582294
|
CO_1140767104129805899061934
|
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 |
[
[
7.4619574546813965,
0,
0
],
[
0.10600453615188599,
7.487470626831055,
0
],
[
-0.10373982042074203,
0.17022106051445007,
7.495334148406982
]
] |
[
[
5.638969898223877,
1.8697199821472168,
0.037539999932050705
],
[
1.9080499410629272,
5.668560028076172,
3.7876598834991455
],
[
7.439350128173828,
3.8163599967956543,
3.7492499351501465
],
[
5.61299991607666,
5.685910224914551,
3.7445099353790283
],
[
5.565499782562256,
0.1401900053024292,
5.57213020324707
],
[
1.7872799634933472,
2.0500199794769287,
7.493030071258545
],
[
0.054430000483989716,
3.7614099979400635,
0.022379999980330467
],
[
7.4027299880981445,
1.9925199747085571,
5.618750095367432
],
[
5.561220169067383,
1.983240008354187,
3.724250078201294
],
[
3.7677199840545654,
5.6536102294921875,
1.8758599758148193
],
[
3.6905601024627686,
1.9317400455474854,
1.8526599407196045
],
[
3.682339906692505,
3.926870107650757,
7.482329845428467
],
[
1.953719973564148,
7.529699802398682,
1.8928500413894653
],
[
3.6956400871276855,
3.806580066680908,
3.7434499263763428
],
[
5.607510089874268,
3.8742098808288574,
5.657750129699707
],
[
3.6923398971557617,
0.10121999680995941,
3.730570077896118
],
[
7.450560092926025,
5.73613977432251,
5.630650043487549
],
[
5.619349956512451,
3.797489881515503,
1.8588600158691406
],
[
0.08917000144720078,
5.638390064239502,
1.8926000595092773
],
[
1.8394099473953247,
5.812620162963867,
7.4693098068237305
],
[
7.439189910888672,
1.9385000467300415,
1.85971999168396
],
[
7.512040138244629,
7.55502986907959,
3.721060037612915
],
[
1.8494700193405151,
3.8675200939178467,
5.615340232849121
],
[
1.8027499914169312,
1.967919945716858,
3.754499912261963
],
[
3.731980085372925,
2.0009799003601074,
5.59991979598999
],
[
5.680369853973389,
7.479909896850586,
1.8781499862670898
],
[
1.794909954071045,
0.12867000699043274,
5.6273698806762695
],
[
3.841710090637207,
7.458690166473389,
0.017570000141859055
],
[
1.8601000308990479,
3.7867801189422607,
1.8613500595092773
],
[
7.453929901123047,
0.006930000148713589,
0.03813000023365021
],
[
3.739269971847534,
5.738029956817627,
5.603059768676758
],
[
5.6699700355529785,
5.630849838256836,
0.003269999986514449
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9889882065281423828481024725009995852691915818084834721953165362140691854540000900022996455129322184607609577393552637558883242114160365174346670521694483
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.856669008731842,
-0.3474999964237213,
-0.6838060021400452
],
[
-0.4762040078639984,
0.874455988407135,
-0.6677330136299133
],
[
0.2001200020313263,
0.3595449924468994,
0.21394400298595428
],
[
-0.08454100042581558,
-0.38306599855422974,
0.14321599900722504
],
[
-0.7939419746398926,
-0.25820600986480713,
1.018017053604126
],
[
0.08914899826049805,
-0.36067500710487366,
-0.513418972492218
],
[
0.21742600202560425,
-0.046236999332904816,
-0.701304018497467
],
[
0.25854501128196716,
-0.03778199851512909,
0.3539409935474396
],
[
0.1253719925880432,
-0.3441750109195709,
-0.3071039915084839
],
[
-0.2244659960269928,
-0.4518429934978485,
0.22063200175762177
],
[
0.7808499932289124,
-0.35768499970436096,
0.25435900688171387
],
[
-0.15816600620746613,
-0.15162800252437592,
0.02501099929213524
],
[
-0.3039200007915497,
0.08179499953985214,
-0.03003299981355667
],
[
0.9173510074615479,
0.2173510044813156,
-0.135452002286911
],
[
-0.8058949708938599,
-0.05920099839568138,
-0.5564619898796082
],
[
-0.3658980131149292,
-0.01851700060069561,
0.2694630026817322
],
[
0.3598169982433319,
0.2967039942741394,
-0.18720300495624542
],
[
-0.5076599717140198,
0.26416099071502686,
0.26050201058387756
],
[
-0.41518399119377136,
0.40533900260925293,
-0.13713400065898895
],
[
0.016183000057935715,
-0.5160049796104431,
0.3851870000362396
],
[
0.5173109769821167,
-0.8082889914512634,
0.6020849943161011
],
[
0.4432240128517151,
0.213018000125885,
0.2324409931898117
],
[
-0.39335399866104126,
-0.4270009994506836,
0.6345270276069641
],
[
0.44150298833847046,
-0.5477229952812195,
0.0062859999015927315
],
[
-0.7034839987754822,
-0.3692219853401184,
0.873354971408844
],
[
-0.273171991109848,
0.9783740043640137,
0.11170600354671478
],
[
-0.05203299969434738,
0.43740901350975037,
-0.34282898902893066
],
[
0.18304400146007538,
1.0530790090560913,
-0.8263339996337891
],
[
0.7980080246925354,
0.11687199771404266,
0.10713700205087662
],
[
0.2657780051231384,
-0.14169099926948547,
-0.6002659797668457
],
[
0.5583419799804688,
0.33375799655914307,
0.2348710000514984
],
[
0.242590993642807,
-0.005491999909281731,
-0.2574720084667206
]
] | null |
[
[
289.68560791015625,
-6.404544830322266,
6.2490644454956055
],
[
-6.404544830322266,
289.3106384277344,
-10.223471641540527
],
[
6.2490644454956055,
-10.223471641540527,
289.4508056640625
]
] | true | null | null | -64.734421 | null | 0.733125 | 1.35104 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:18:50 |
13345768257850646093267131840593384354289008732140132885128699587374576369386174150109928886717252277050489479593909367420390118198411356156746751183066898
|
PO_1334576825785064609326713
| null | null | null |
[
"deepmd_set.000_599"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11409674764891157584982537882311776563091835178138071996489374300764188460861451835151438755481089231367269816135102413239752237341359258482537877959808696
|
CO_1140967476489115758498253
|
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 |
[
[
7.4619574546813965,
0,
0
],
[
0.10600453615188599,
7.487470626831055,
0
],
[
-0.10373982042074203,
0.17022106051445007,
7.495334148406982
]
] |
[
[
5.638969898223877,
1.8697199821472168,
0.037539999932050705
],
[
1.9080499410629272,
5.668560028076172,
3.7876598834991455
],
[
7.439350128173828,
3.8163599967956543,
3.7492499351501465
],
[
5.61299991607666,
5.685910224914551,
3.7445099353790283
],
[
5.565499782562256,
0.1401900053024292,
5.57213020324707
],
[
1.7872799634933472,
2.0500199794769287,
7.493030071258545
],
[
0.054430000483989716,
3.7614099979400635,
0.022379999980330467
],
[
7.4027299880981445,
1.9925199747085571,
5.618750095367432
],
[
5.561220169067383,
1.983240008354187,
3.724250078201294
],
[
3.7677199840545654,
5.6536102294921875,
1.8758599758148193
],
[
3.6905601024627686,
1.9317400455474854,
1.8526599407196045
],
[
3.682339906692505,
3.926870107650757,
7.482329845428467
],
[
1.953719973564148,
7.529699802398682,
1.8928500413894653
],
[
3.6956400871276855,
3.806580066680908,
3.7434499263763428
],
[
5.607510089874268,
3.8742098808288574,
5.657750129699707
],
[
3.6923398971557617,
0.10121999680995941,
3.730570077896118
],
[
7.450560092926025,
5.73613977432251,
5.630650043487549
],
[
5.619349956512451,
3.797489881515503,
1.8588600158691406
],
[
0.08917000144720078,
5.638390064239502,
1.8926000595092773
],
[
1.8394099473953247,
5.812620162963867,
7.4693098068237305
],
[
7.439189910888672,
1.9385000467300415,
1.85971999168396
],
[
7.512040138244629,
7.55502986907959,
3.721060037612915
],
[
1.8494700193405151,
3.8675200939178467,
5.615340232849121
],
[
1.8027499914169312,
1.967919945716858,
3.754499912261963
],
[
3.731980085372925,
2.0009799003601074,
5.59991979598999
],
[
5.680369853973389,
7.479909896850586,
1.8781499862670898
],
[
1.794909954071045,
0.12867000699043274,
5.6273698806762695
],
[
3.841710090637207,
7.458690166473389,
0.017570000141859055
],
[
1.8601000308990479,
3.7867801189422607,
1.8613500595092773
],
[
7.453929901123047,
0.006930000148713589,
0.03813000023365021
],
[
3.739269971847534,
5.738029956817627,
5.603059768676758
],
[
5.6699700355529785,
5.630849838256836,
0.003269999986514449
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9889882065281423828481024725009995852691915818084834721953165362140691854540000900022996455129322184607609577393552637558883242114160365174346670521694483
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.8520856242588554,
-0.33754454652927895,
-0.6865192305267988
],
[
-0.479568315116631,
0.8737450319466229,
-0.6772687553028883
],
[
0.18095130778991883,
0.35083297134499647,
0.22065327524023573
],
[
-0.07593729133459783,
-0.3680788607041193,
0.14405492703542633
],
[
-0.785718085711531,
-0.2552622803057701,
1.011677684426835
],
[
0.0940298269283607,
-0.34329881860636274,
-0.5058429562118509
],
[
0.2178799633821782,
-0.04206304509318588,
-0.6955148216643086
],
[
0.2837723350356225,
-0.04045922851405809,
0.3438878576343417
],
[
0.10683868374448798,
-0.3446723812777815,
-0.28789242347613786
],
[
-0.20200062312484818,
-0.4425296282354858,
0.21184289051158878
],
[
0.7679277935713025,
-0.3545890993543817,
0.24310429303555062
],
[
-0.15652184092840146,
-0.16423921486434576,
0.02507324525995181
],
[
-0.30040648779436324,
0.08047709816693069,
-0.025296784717776723
],
[
0.9022012070782927,
0.2261264362340586,
-0.143155071645313
],
[
-0.7936570203058199,
-0.05150928475555813,
-0.5578855170693381
],
[
-0.36578809417200847,
-0.02812353453667659,
0.2757394434291021
],
[
0.35864021187030254,
0.287887941857178,
-0.17844946750567175
],
[
-0.5164983924047077,
0.23967473403313844,
0.2769596245726098
],
[
-0.41851959900345986,
0.41304301580030583,
-0.13161014570424936
],
[
0.008775906605348962,
-0.511173067390726,
0.40107464969777495
],
[
0.4959675343001291,
-0.8103437506154364,
0.5969947575033847
],
[
0.44764427795369416,
0.2067603769204946,
0.24570162006067156
],
[
-0.3740259115662173,
-0.42299239367970903,
0.6248310371082751
],
[
0.4329058405040112,
-0.557622879607399,
0.004764273048003842
],
[
-0.703601054340908,
-0.3689875960293452,
0.8589857585531979
],
[
-0.2628659431500439,
0.974714176920293,
0.08773567615218782
],
[
-0.03084242551112623,
0.43271334042374243,
-0.33157152145059493
],
[
0.17598085930586688,
1.050409254882488,
-0.824759811375655
],
[
0.7941389985804348,
0.1171831266416602,
0.10321133886390281
],
[
0.2641636710258369,
-0.1332393429876998,
-0.6071899087029865
],
[
0.5466461589248863,
0.33094064135377876,
0.23483768466682056
],
[
0.23959819052848597,
-0.00785616538651694,
-0.25804453175554704
]
] | null |
[
[
252.75287850016184,
-6.025842042331329,
5.8801198072843395
],
[
-6.025842042331329,
252.1208959677595,
-9.618002101238329
],
[
5.8801198072843395,
-9.618002101238329,
252.17343402952162
]
] | true | null | null | -94.615232 | null | 0.727674 | 1.347055 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:18:50 |
11152401381574023446732060919801580340541910320973144563829350915681703548948595748395296920243790320276542964745828241192990032661752849906893703596419149
|
PO_1115240138157402344673206
| null | null | null |
[
"deepmd_set.000_599"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11409674764891157584982537882311776563091835178138071996489374300764188460861451835151438755481089231367269816135102413239752237341359258482537877959808696
|
CO_1140967476489115758498253
|
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 |
[
[
11.28154182434082,
0,
0
],
[
5.506616115570068,
9.714942932128906,
0
],
[
0.20942357182502747,
0.3428794741630554,
18.029178619384766
]
] |
[
[
7.7116899490356445,
8.761630058288574,
13.574790000915527
],
[
3.252429962158203,
2.2177999019622803,
12.226969718933105
],
[
10.92074966430664,
2.067310094833374,
10.49038028717041
],
[
5.940460205078125,
4.796350002288818,
0.8612300157546997
],
[
2.047100067138672,
1.422279953956604,
0.47328001260757446
],
[
7.540110111236572,
2.0451500415802,
7.650239944458008
],
[
4.860270023345947,
0.95278000831604,
0.4072999954223633
],
[
15.41232967376709,
8.854789733886719,
15.566410064697266
],
[
7.450009822845459,
1.2211099863052368,
2.6956698894500732
],
[
12.303230285644531,
6.234469890594482,
13.503069877624512
],
[
10.117870330810547,
5.814499855041504,
17.21830940246582
],
[
4.79502010345459,
4.762629985809326,
8.348259925842285
],
[
9.789569854736328,
7.5421600341796875,
8.604399681091309
],
[
14.305529594421387,
6.978129863739014,
2.7217400074005127
],
[
6.475480079650879,
5.6173601150512695,
5.334360122680664
],
[
12.93163013458252,
4.347879886627197,
6.4870100021362305
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2702589047180040388435833853219947666954459648913283771115080049469546027269168107404051069773124793863804826437828986989431204106950661787606987643024163
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.1392180432264303,
0.80380016546804,
-0.0876089630047332
],
[
-0.7761639575333904,
-0.7078014596534089,
0.07693651317346178
],
[
0.2694791767058072,
0.07533331806293603,
-0.03918891335356101
],
[
-0.044672929163245036,
-0.14182212383518433,
0.35896912479378057
],
[
1.4393401706542055,
-0.25249402893818607,
-0.09433742751255926
],
[
-0.11307113064870372,
0.48129118850527897,
0.14879371689978618
],
[
-0.8626274057696985,
0.5602268034985202,
0.5630245340796581
],
[
0.2880856718299648,
-0.18695161161031332,
-0.28741121362255306
],
[
-0.4702725174790608,
-0.23391895627289863,
-0.5243862372038668
],
[
-0.05176047836116151,
0.012182193036643297,
0.43535843356609655
],
[
-0.058500392215283886,
0.02797721029812831,
-0.26520161291935684
],
[
0.013782584274895381,
-0.26227086682635,
-1.15368111972616
],
[
0.04596174428000735,
-0.09829693923055721,
-0.07210635286140302
],
[
0.3150571390488384,
0.08591561641062417,
-0.09555638498731299
],
[
-0.4539663154626061,
-0.37497031802708164,
0.5738215695942696
],
[
0.5985456297400285,
0.21179978583074582,
0.4625733682342682
]
] | null |
[
[
-21.061765754769006,
1.1930785477019996,
-0.3905050820553156
],
[
1.1930785477019996,
-12.736296828550197,
1.1654990251070225
],
[
-0.3905050820553156,
1.1654990251070225,
-13.691740354499183
]
] | true | null | null | -11.361761 | null | 0.678821 | 1.464361 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:22:20 |
7235499607005723173167868039192578007883724484974132056527657678344767412681437563276774257319806098540036170280023131845892669183394358689051524776916284
|
PO_7235499607005723173167868
| null | null | null |
[
"data.008_set.000_0"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1141974673181994459763141373425426542355143959770546243627813403132711699985982357818991968328278186994216608982184626313455936596773260084915588754984190
|
CO_1141974673181994459763141
|
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 |
[
[
11.28154182434082,
0,
0
],
[
5.506616115570068,
9.714942932128906,
0
],
[
0.20942357182502747,
0.3428794741630554,
18.029178619384766
]
] |
[
[
7.7116899490356445,
8.761630058288574,
13.574790000915527
],
[
3.252429962158203,
2.2177999019622803,
12.226969718933105
],
[
10.92074966430664,
2.067310094833374,
10.49038028717041
],
[
5.940460205078125,
4.796350002288818,
0.8612300157546997
],
[
2.047100067138672,
1.422279953956604,
0.47328001260757446
],
[
7.540110111236572,
2.0451500415802,
7.650239944458008
],
[
4.860270023345947,
0.95278000831604,
0.4072999954223633
],
[
15.41232967376709,
8.854789733886719,
15.566410064697266
],
[
7.450009822845459,
1.2211099863052368,
2.6956698894500732
],
[
12.303230285644531,
6.234469890594482,
13.503069877624512
],
[
10.117870330810547,
5.814499855041504,
17.21830940246582
],
[
4.79502010345459,
4.762629985809326,
8.348259925842285
],
[
9.789569854736328,
7.5421600341796875,
8.604399681091309
],
[
14.305529594421387,
6.978129863739014,
2.7217400074005127
],
[
6.475480079650879,
5.6173601150512695,
5.334360122680664
],
[
12.93163013458252,
4.347879886627197,
6.4870100021362305
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2702589047180040388435833853219947666954459648913283771115080049469546027269168107404051069773124793863804826437828986989431204106950661787606987643024163
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.10485000163316727,
0.8247969746589661,
-0.12313000112771988
],
[
-0.7344059944152832,
-0.7545549869537354,
0.12262099981307983
],
[
0.22696399688720703,
0.061142999678850174,
-0.04256900027394295
],
[
-0.030998000875115395,
-0.10051699727773666,
0.31812000274658203
],
[
1.4977149963378906,
-0.2703309953212738,
-0.08119100332260132
],
[
-0.09274899959564209,
0.4238069951534271,
0.1559160053730011
],
[
-0.8926560282707214,
0.5463169813156128,
0.6079360246658325
],
[
0.2576889991760254,
-0.16834400594234467,
-0.2796970009803772
],
[
-0.512952983379364,
-0.24966399371623993,
-0.566290020942688
],
[
-0.045180998742580414,
0.02238300070166588,
0.4095659852027893
],
[
-0.048055000603199005,
0.014568000100553036,
-0.24946099519729614
],
[
0.005007999949157238,
-0.21185800433158875,
-1.197909951210022
],
[
0.046987999230623245,
-0.07949099689722061,
-0.0710659995675087
],
[
0.28229600191116333,
0.09304799884557724,
-0.0927639976143837
],
[
-0.4534670114517212,
-0.34431299567222595,
0.6301519870758057
],
[
0.5986539721488953,
0.19301000237464905,
0.4597660005092621
]
] | null |
[
[
-18.701284408569336,
0.9561280012130737,
-0.42976120114326477
],
[
0.9561280012130737,
-10.311246871948242,
1.1396946907043457
],
[
-0.42976120114326477,
1.1396946907043457,
-11.509364128112793
]
] | true | null | null | -9.659084 | null | 0.676848 | 1.52408 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:22:20 |
9884755422204573078207765784857073262456464334972188918809253017372952944238907519573167580413440834590421042252101622050991155846359941849588056709424604
|
PO_9884755422204573078207765
| null | null | null |
[
"data.008_set.000_0"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1141974673181994459763141373425426542355143959770546243627813403132711699985982357818991968328278186994216608982184626313455936596773260084915588754984190
|
CO_1141974673181994459763141
|
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 |
[
[
3.94500732421875,
0,
0
],
[
-0.046358924359083176,
4.027284145355225,
0
],
[
0.38550853729248047,
0.35820022225379944,
18.46503257751465
]
] |
[
[
2.2969300746917725,
4.215670108795166,
10.840100288391113
],
[
3.9715399742126465,
0.09798000007867813,
3.9416399002075195
],
[
0.32620999217033386,
4.192299842834473,
8.793009757995605
],
[
0.3961600065231323,
0.5389699935913086,
17.871200561523438
],
[
2.309030055999756,
2.4820199012756348,
17.537900924682617
],
[
2.3479199409484863,
2.2123100757598877,
8.561180114746094
],
[
3.804189920425415,
2.0057499408721924,
1.7742199897766113
],
[
1.9330300092697144,
3.969870090484619,
6.429510116577148
],
[
1.784190058708191,
4.0583600997924805,
1.606909990310669
],
[
1.8366299867630005,
2.0677499771118164,
4.441279888153076
],
[
0.4568600058555603,
2.245229959487915,
10.766599655151367
],
[
3.9363698959350586,
2.0376598834991455,
6.368780136108398
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10170629942937161715293556112094722048864096146789757528283278375251601794446902369916861694318476442080815892620303343995947785405155432697740981718547840
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.5622252001226555,
0.3348386963004548,
0.19938948428248154
],
[
-0.5518995331694387,
-0.3064676722128673,
-0.40648532616808286
],
[
-0.024980007404226984,
0.4224612377464604,
-0.7576108815494288
],
[
-0.2910869661190155,
-0.29281794523432714,
0.18335373941967895
],
[
0.20093472960934422,
0.3125392848639022,
0.494655842228633
],
[
-0.2410815814662951,
-0.41412665805043314,
0.23168145295487375
],
[
-0.21172937219730034,
0.3174377473962322,
0.16049173166339584
],
[
0.11672454452112149,
0.9016169212538252,
0.1282269101632516
],
[
0.2936817495233852,
-0.2627107088648659,
0.18919633623335075
],
[
0.8615940707429066,
-0.02064959539563655,
-1.154503056329987
],
[
-0.4888460849545652,
-0.43600869352241356,
0.40507856316705704
],
[
-0.22553475990355001,
-0.5561146427009025,
0.3265252337370991
]
] | null |
[
[
-6.252062708923838,
1.3420026651583907,
-0.4033672123666012
],
[
1.3420026651583907,
-6.316550146000477,
0.08966245862818534
],
[
-0.4033672123666012,
0.08966245862818534,
-2.901896063009062
]
] | true | null | null | -42.70659 | null | 0.714055 | 1.440711 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:58:59 |
8363401086373062087144702183704742320009068244284375795315561478264109026783000573668361243330466054111567661549854179060957556926562845854437511979187542
|
PO_8363401086373062087144702
| null | null | null |
[
"data.027_set.000_41"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11428319204174224419618477479397749800100269404333261896028272194923795807762126389902819496023724451246677261332559394927077343299361463457511072150341177
|
CO_1142831920417422441961847
|
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 |
[
[
3.94500732421875,
0,
0
],
[
-0.046358924359083176,
4.027284145355225,
0
],
[
0.38550853729248047,
0.35820022225379944,
18.46503257751465
]
] |
[
[
2.2969300746917725,
4.215670108795166,
10.840100288391113
],
[
3.9715399742126465,
0.09798000007867813,
3.9416399002075195
],
[
0.32620999217033386,
4.192299842834473,
8.793009757995605
],
[
0.3961600065231323,
0.5389699935913086,
17.871200561523438
],
[
2.309030055999756,
2.4820199012756348,
17.537900924682617
],
[
2.3479199409484863,
2.2123100757598877,
8.561180114746094
],
[
3.804189920425415,
2.0057499408721924,
1.7742199897766113
],
[
1.9330300092697144,
3.969870090484619,
6.429510116577148
],
[
1.784190058708191,
4.0583600997924805,
1.606909990310669
],
[
1.8366299867630005,
2.0677499771118164,
4.441279888153076
],
[
0.4568600058555603,
2.245229959487915,
10.766599655151367
],
[
3.9363698959350586,
2.0376598834991455,
6.368780136108398
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10170629942937161715293556112094722048864096146789757528283278375251601794446902369916861694318476442080815892620303343995947785405155432697740981718547840
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.5910369753837585,
0.3444969952106476,
0.2453410029411316
],
[
-0.6190490126609802,
-0.35676300525665283,
-0.33668598532676697
],
[
-0.07214800268411636,
0.41179001331329346,
-0.7295860052108765
],
[
-0.3300800025463104,
-0.3408440053462982,
0.17343200743198395
],
[
0.2021699994802475,
0.31698501110076904,
0.6044260263442993
],
[
-0.31495600938796997,
-0.466048002243042,
0.41672301292419434
],
[
-0.1967960000038147,
0.372963011264801,
0.016750000417232513
],
[
0.17368200421333313,
0.9993299841880798,
0.0897819995880127
],
[
0.3493489921092987,
-0.25297001004219055,
0.07958199828863144
],
[
0.9181960225105286,
-0.029037000611424446,
-1.3868340253829956
],
[
-0.5341029763221741,
-0.4574269950389862,
0.4865249991416931
],
[
-0.1673000007867813,
-0.5424780249595642,
0.34054499864578247
]
] | null |
[
[
0.33074405789375305,
1.410460114479065,
-0.7637009024620056
],
[
1.410460114479065,
0.24331150949001312,
0.04351302981376648
],
[
-0.7637009024620056,
0.04351302981376648,
-0.2145768702030182
]
] | true | null | null | -36.048042 | null | 0.777837 | 1.663501 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:58:59 |
12063911048835595465616315195069889434098778958151516156423313077892631014253510526552198303378737507934183313519995124921288804153555114104560540102866600
|
PO_1206391104883559546561631
| null | null | null |
[
"data.027_set.000_41"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11428319204174224419618477479397749800100269404333261896028272194923795807762126389902819496023724451246677261332559394927077343299361463457511072150341177
|
CO_1142831920417422441961847
|
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 |
[
[
3.8742125034332275,
0,
0
],
[
-0.08110305666923523,
4.01790189743042,
0
],
[
-0.20691676437854767,
-0.2537975609302521,
10.281678199768066
]
] |
[
[
3.729490041732788,
1.8899400234222412,
2.124069929122925
],
[
-0.11226999759674072,
1.832990050315857,
5.906829833984375
],
[
1.8857699632644653,
2.050230026245117,
0.5117800235748291
],
[
1.5958900451660156,
3.783629894256592,
9.230690002441406
],
[
1.743630051612854,
1.9108500480651855,
7.6449198722839355
],
[
0.0004199999966658652,
0.018869999796152115,
0.5942800045013428
],
[
1.91211998462677,
-0.08239000290632248,
5.832409858703613
],
[
3.701479911804199,
-0.17816999554634094,
7.698440074920654
],
[
-0.1287900060415268,
3.9080400466918945,
3.882740020751953
],
[
1.8099600076675415,
1.8993799686431885,
3.957360029220581
],
[
1.7782000303268433,
3.9066100120544434,
2.112950086593628
],
[
-0.20619000494480133,
1.7253199815750122,
9.198559761047363
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8358775471796266096180187251340797296037277029854926538227000405529123591594109935444824288038858747462979253504258928258673010745494205646026201484960186
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
1.1388744315386965,
1.7666844615218693,
4.149984875242128
],
[
-0.23685111954046714,
0.7742898630420515,
-2.245987199964217
],
[
-0.14546452234480617,
-1.7658612592216831,
-0.025838770469754586
],
[
2.5136808980303185,
1.550660676507417,
1.3025979586676502
],
[
0.46644134166144435,
-1.5813660394754718,
-3.708469957235338
],
[
-1.9593320076442136,
-1.9437145091735144,
-2.356209373741411
],
[
-1.1188547521468066,
-0.7254394893648771,
-1.2737897372900182
],
[
-0.6145484517574548,
-1.0794336658458488,
-5.2141890558321515
],
[
-0.2938772090848463,
-0.359228089011039,
2.137892049229438
],
[
0.10667624131128611,
0.1865850104681339,
1.0811801494601454
],
[
1.33409779656599,
1.3006047549537747,
4.540073387470418
],
[
-1.1908427583478522,
1.876217376628356,
1.6127554751600768
]
] | null |
[
[
97.75938742082357,
-0.008407263010472787,
7.165637624005983
],
[
-0.008407263010472787,
87.83379474637442,
6.941419928049019
],
[
7.165637624005983,
6.941419928049019,
97.43740891884265
]
] | true | null | null | -34.041605 | null | 3.156188 | 5.360095 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:08:18 |
404811049950723029582210347897607840836495502703401541460161748226624944563873822743578930113458985536092797772341468040877713888757991959707388098539112
|
PO_4048110499507230295822103
| null | null | null |
[
"data.027_set.000_34"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11431367961524916222025391622337462053746894243875647498880964329473235154704358780328270784043638261748810514351028504967765640546919173733844872850897986
|
CO_1143136796152491622202539
|
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 |
[
[
3.8742125034332275,
0,
0
],
[
-0.08110305666923523,
4.01790189743042,
0
],
[
-0.20691676437854767,
-0.2537975609302521,
10.281678199768066
]
] |
[
[
3.729490041732788,
1.8899400234222412,
2.124069929122925
],
[
-0.11226999759674072,
1.832990050315857,
5.906829833984375
],
[
1.8857699632644653,
2.050230026245117,
0.5117800235748291
],
[
1.5958900451660156,
3.783629894256592,
9.230690002441406
],
[
1.743630051612854,
1.9108500480651855,
7.6449198722839355
],
[
0.0004199999966658652,
0.018869999796152115,
0.5942800045013428
],
[
1.91211998462677,
-0.08239000290632248,
5.832409858703613
],
[
3.701479911804199,
-0.17816999554634094,
7.698440074920654
],
[
-0.1287900060415268,
3.9080400466918945,
3.882740020751953
],
[
1.8099600076675415,
1.8993799686431885,
3.957360029220581
],
[
1.7782000303268433,
3.9066100120544434,
2.112950086593628
],
[
-0.20619000494480133,
1.7253199815750122,
9.198559761047363
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8358775471796266096180187251340797296037277029854926538227000405529123591594109935444824288038858747462979253504258928258673010745494205646026201484960186
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
1.1754430532455444,
1.8001940250396729,
4.185594081878662
],
[
-0.248198002576828,
0.8107110261917114,
-2.265381097793579
],
[
-0.1558690071105957,
-1.8073769807815552,
0.025918999686837196
],
[
2.5698719024658203,
1.5571620464324951,
1.2729909420013428
],
[
0.4677959978580475,
-1.638828992843628,
-3.758758068084717
],
[
-1.9801039695739746,
-1.9690300226211548,
-2.3397409915924072
],
[
-1.1733460426330566,
-0.7702029943466187,
-1.2600090503692627
],
[
-0.5941410064697266,
-1.0685570240020752,
-5.273151874542236
],
[
-0.3080750107765198,
-0.35943201184272766,
2.1436851024627686
],
[
0.12388599663972855,
0.19015200436115265,
1.0796740055084229
],
[
1.3450850248336792,
1.3309149742126465,
4.599055767059326
],
[
-1.2223490476608276,
1.924293041229248,
1.5901219844818115
]
] | null |
[
[
111.96734619140625,
0.18047724664211273,
7.405766487121582
],
[
0.18047724664211273,
102.04974365234375,
7.244363784790039
],
[
7.405766487121582,
7.244363784790039,
109.66661834716797
]
] | true | null | null | -23.214928 | null | 3.193546 | 5.413035 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:08:18 |
11170975518876623580066890812464624894813794601231368066049519221204143375473393721152823845994032650055642886790769515473967116869251628334432371595414023
|
PO_1117097551887662358006689
| null | null | null |
[
"data.027_set.000_34"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11431367961524916222025391622337462053746894243875647498880964329473235154704358780328270784043638261748810514351028504967765640546919173733844872850897986
|
CO_1143136796152491622202539
|
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 |
[
[
5.651364326477051,
0,
0
],
[
2.830503225326538,
4.841334819793701,
0
],
[
-0.1836327314376831,
0.049547381699085236,
9.140878677368164
]
] |
[
[
6.974559783935547,
2.4509599208831787,
4.575719833374023
],
[
1.2944899797439575,
0.8528900146484375,
6.8391499519348145
],
[
4.253200054168701,
2.412339925765991,
0.0049600000493228436
],
[
5.5386199951171875,
3.276750087738037,
6.8577799797058105
],
[
4.153500080108643,
2.4614200592041016,
4.532090187072754
],
[
8.375940322875977,
4.853250026702881,
4.570559978485107
],
[
2.6629600524902344,
3.2937099933624268,
6.860400199890137
],
[
0.0040699997916817665,
0.0022499999031424522,
0.020190000534057617
],
[
4.077539920806885,
0.8547199964523315,
6.868810176849365
],
[
5.61053991317749,
3.250760078430176,
2.2960801124572754
],
[
5.567870140075684,
4.857260227203369,
4.573890209197998
],
[
2.7951300144195557,
3.1983399391174316,
2.2810299396514893
],
[
4.192570209503174,
0.8118600249290466,
2.281480073928833
],
[
5.476449966430664,
4.884309768676758,
9.138460159301758
],
[
1.3742200136184692,
0.8241000175476074,
2.2856500148773193
],
[
6.86283016204834,
2.447000026702881,
9.122030258178711
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2555333015440900900070110323542825852864586359793892432928347516912857712593401034919607146875635053981650376611256717248189052093836933755265365281590535
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.009621471154760707,
-0.21263669827264722,
-0.0849705820480102
],
[
-0.3125772025723943,
-0.16864758184494827,
0.07111414602533354
],
[
-0.21701085838836157,
0.1685411093806793,
-0.1340725519929368
],
[
-0.5223662300094033,
-0.2511536266003475,
-0.13764118776827447
],
[
0.002389553315138606,
-0.23307326652897695,
0.6118310221366211
],
[
0.11234412208471033,
0.2650601242134266,
-0.0460964974751821
],
[
0.5046077406612225,
-0.08622790271563566,
0.060364717683102836
],
[
-0.014789414008791517,
-0.25349718532787374,
-0.15512606055835762
],
[
0.32077760097414865,
0.33280183986351436,
-0.18922659317603263
],
[
0.12785154178975522,
-0.09310139943262571,
-0.22535400044898626
],
[
-0.056500186080219665,
0.2612256184666996,
-0.03127332046449394
],
[
-0.20839618330256018,
0.39411230066582587,
-0.1876745683603481
],
[
0.20216130561166507,
-0.20311732007783959,
0.037371106200784425
],
[
-0.04157262996656818,
0.00638346448690776,
0.07030108363814985
],
[
-0.19313153982192197,
-0.13367060831109798,
0.10679138644283503
],
[
0.2865728814134008,
0.2070021257561254,
0.23360587552499673
]
] | null |
[
[
28.668141618112745,
-0.07641604649594282,
1.354189977994178
],
[
-0.07641604649594282,
30.32373675022226,
-0.4072696284316704
],
[
1.354189977994178,
-0.4072696284316704,
35.485105357495705
]
] | true | null | null | -60.359396 | null | 0.364527 | 0.654726 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:13:36 |
8883008547323463170014471002793230119845712494737900869097632648676129413527963916668408555713386265250088389045909936520415403555235132819464551056528377
|
PO_8883008547323463170014471
| null | null | null |
[
"deepmd_set.000_572"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11436012668726724871029563313696947664512662212232869777107718654351176871552674851233728098919702040514982472233700691414450348317794813039875133138030366
|
CO_1143601266872672487102956
|
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 |
[
[
5.651364326477051,
0,
0
],
[
2.830503225326538,
4.841334819793701,
0
],
[
-0.1836327314376831,
0.049547381699085236,
9.140878677368164
]
] |
[
[
6.974559783935547,
2.4509599208831787,
4.575719833374023
],
[
1.2944899797439575,
0.8528900146484375,
6.8391499519348145
],
[
4.253200054168701,
2.412339925765991,
0.0049600000493228436
],
[
5.5386199951171875,
3.276750087738037,
6.8577799797058105
],
[
4.153500080108643,
2.4614200592041016,
4.532090187072754
],
[
8.375940322875977,
4.853250026702881,
4.570559978485107
],
[
2.6629600524902344,
3.2937099933624268,
6.860400199890137
],
[
0.0040699997916817665,
0.0022499999031424522,
0.020190000534057617
],
[
4.077539920806885,
0.8547199964523315,
6.868810176849365
],
[
5.61053991317749,
3.250760078430176,
2.2960801124572754
],
[
5.567870140075684,
4.857260227203369,
4.573890209197998
],
[
2.7951300144195557,
3.1983399391174316,
2.2810299396514893
],
[
4.192570209503174,
0.8118600249290466,
2.281480073928833
],
[
5.476449966430664,
4.884309768676758,
9.138460159301758
],
[
1.3742200136184692,
0.8241000175476074,
2.2856500148773193
],
[
6.86283016204834,
2.447000026702881,
9.122030258178711
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2555333015440900900070110323542825852864586359793892432928347516912857712593401034919607146875635053981650376611256717248189052093836933755265365281590535
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.01317100040614605,
-0.2155809998512268,
-0.0897509977221489
],
[
-0.32999899983406067,
-0.1740970015525818,
0.08329299837350845
],
[
-0.2269590049982071,
0.17275600135326385,
-0.13786600530147552
],
[
-0.5410580039024353,
-0.2571209967136383,
-0.1422249972820282
],
[
-0.003909999970346689,
-0.24041999876499176,
0.6386399865150452
],
[
0.11801499873399734,
0.2749919891357422,
-0.0489020012319088
],
[
0.5223580002784729,
-0.09740400314331055,
0.05538700148463249
],
[
-0.017413999885320663,
-0.2602280080318451,
-0.16994300484657288
],
[
0.3387199938297272,
0.3361490070819855,
-0.1982560008764267
],
[
0.13066500425338745,
-0.10476899892091751,
-0.23625700175762177
],
[
-0.0556039996445179,
0.27285298705101013,
-0.03361700102686882
],
[
-0.21623900532722473,
0.41334301233291626,
-0.18730799853801727
],
[
0.2082590013742447,
-0.20627500116825104,
0.04092799872159958
],
[
-0.04241500049829483,
0.011621999554336071,
0.07182800024747849
],
[
-0.19975200295448303,
-0.14599399268627167,
0.11089800298213959
],
[
0.30214399099349976,
0.22017499804496765,
0.24309499561786652
]
] | null |
[
[
42.91582107543945,
-0.08605500310659409,
1.482373833656311
],
[
-0.08605500310659409,
44.811580657958984,
-0.4382344186306
],
[
1.482373833656311,
-0.4382344186306,
49.9749755859375
]
] | true | null | null | -48.377357 | null | 0.379164 | 0.682406 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:13:36 |
12089050104235604765032791388207250863843191447079306482940655230724912509755001451893530568230593843198873487587612231715003884405212462504711539367896458
|
PO_1208905010423560476503279
| null | null | null |
[
"deepmd_set.000_572"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11436012668726724871029563313696947664512662212232869777107718654351176871552674851233728098919702040514982472233700691414450348317794813039875133138030366
|
CO_1143601266872672487102956
|
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 |
[
[
3.03647518157959,
0,
0
],
[
1.4728059768676758,
2.696084499359131,
0
],
[
0.12016329169273376,
0.4422093629837036,
15.199688911437988
]
] |
[
[
1.7682299613952637,
1.8951599597930908,
7.735249996185303
],
[
1.9351799488067627,
2.7510199546813965,
12.303999900817871
],
[
1.4463800191879272,
0.44277000427246094,
15.141599655151367
],
[
2.1250500679016113,
0.9385300278663635,
2.198899984359741
],
[
1.5806599855422974,
2.2783401012420654,
4.436960220336914
],
[
2.0422000885009766,
1.296679973602295,
10.119099617004395
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12472034697903156830219835807089972589692672223899089160658703837726960354626773226299220622379678001260780938218708396212671870952733995014231201021575719
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.31239399313926697,
0.6703400015830994,
-2.591073989868164
],
[
-0.02213199995458126,
0.518979012966156,
1.4134379625320435
],
[
-0.44485700130462646,
-0.47153499722480774,
-1.6177940368652344
],
[
0.4814029932022095,
0.2014950066804886,
0.39089900255203247
],
[
-0.03617800027132034,
0.2571139931678772,
1.1581809520721436
],
[
0.3341580033302307,
-1.1763930320739746,
1.2463500499725342
]
] | null |
[
[
-7.593874931335449,
-0.1932726502418518,
1.4855952262878418
],
[
-0.1932726502418518,
-5.311738014221191,
1.391101360321045
],
[
1.4855952262878418,
1.391101360321045,
7.3375444412231445
]
] | true | null | null | -17.473114 | null | 1.588058 | 2.694552 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:14:12 |
10590630827788196671139989963024117542049605989001008770583360108209659219046490279509061818201053522076885272536655190643937378607207379196569440322096855
|
PO_1059063082778819667113998
| null | null | null |
[
"data.038_set.000_5"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11436314988396801578195251312527906062981319918689224995316280846524512638699351664684615249129620461820522982953727950276102442108218512399940236501467987
|
CO_1143631498839680157819525
|
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 |
[
[
3.03647518157959,
0,
0
],
[
1.4728059768676758,
2.696084499359131,
0
],
[
0.12016329169273376,
0.4422093629837036,
15.199688911437988
]
] |
[
[
1.7682299613952637,
1.8951599597930908,
7.735249996185303
],
[
1.9351799488067627,
2.7510199546813965,
12.303999900817871
],
[
1.4463800191879272,
0.44277000427246094,
15.141599655151367
],
[
2.1250500679016113,
0.9385300278663635,
2.198899984359741
],
[
1.5806599855422974,
2.2783401012420654,
4.436960220336914
],
[
2.0422000885009766,
1.296679973602295,
10.119099617004395
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12472034697903156830219835807089972589692672223899089160658703837726960354626773226299220622379678001260780938218708396212671870952733995014231201021575719
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.26212092217098065,
0.5618893190279198,
-2.583958950735693
],
[
-0.006186198362770436,
0.4734597944374772,
1.3862789577092887
],
[
-0.40086850264144885,
-0.4544947951244822,
-1.6218906007948874
],
[
0.4295803940956194,
0.2128542651117871,
0.34723033640108764
],
[
-0.058877508639125414,
0.24126093415804611,
1.2097466286866652
],
[
0.29847273958134907,
-1.034969532511907,
1.2625935691288976
]
] | null |
[
[
-9.666653259941214,
-0.20456558627946653,
1.165185926792145
],
[
-0.20456558627946653,
-7.378348369450762,
1.2915265879553515
],
[
1.165185926792145,
1.2915265879553515,
4.191243869230663
]
] | true | null | null | -21.114211 | null | 1.5567 | 2.657305 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:14:12 |
5923629925472504841290971637177442038317334196743386000217926196074300597201486229740588654179545658866746016088938562742338779883193056745327632447458478
|
PO_5923629925472504841290971
| null | null | null |
[
"data.038_set.000_5"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11436314988396801578195251312527906062981319918689224995316280846524512638699351664684615249129620461820522982953727950276102442108218512399940236501467987
|
CO_1143631498839680157819525
|
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 |
[
[
6.329135894775391,
0,
0
],
[
3.2382678985595703,
5.682308673858643,
0
],
[
-0.0512533076107502,
-0.31210771203041077,
10.467034339904785
]
] |
[
[
5.013440132141113,
2.936850070953369,
10.3052396774292
],
[
5.457129955291748,
0.6803299784660339,
5.8387298583984375
],
[
5.959129810333252,
2.9052999019622803,
7.466460227966309
],
[
6.0190300941467285,
5.007979869842529,
6.090799808502197
],
[
1.4176900386810303,
1.7459299564361572,
5.4910101890563965
],
[
6.364880084991455,
5.442930221557617,
0.889989972114563
],
[
6.108069896697998,
1.4307399988174438,
2.1405599117279053
],
[
4.981900215148926,
5.017189979553223,
8.511529922485352
],
[
1.902400016784668,
2.3216300010681152,
9.667329788208008
],
[
9.20641040802002,
5.278140068054199,
10.23468017578125
],
[
2.5442099571228027,
3.1562600135803223,
1.9495899677276611
],
[
3.8119699954986572,
5.297840118408203,
3.7735300064086914
],
[
3.681119918823242,
0.8221399784088135,
2.8759400844573975
],
[
6.732560157775879,
3.7410500049591064,
3.756809949874878
],
[
4.177289962768555,
0.7117900252342224,
7.968329906463623
],
[
2.807490110397339,
3.718179941177368,
7.252729892730713
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6507746314412120369566366167220860387549572139645373626929614229941961339356617916843524579123334156702923641238101350879198190616023649686696743045242130
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.03123593536457432,
-0.6708646727419826,
0.42405332741530755
],
[
-0.4149975388319094,
-1.0622557720325576,
-1.5521345921129381
],
[
0.7701520382303865,
-2.86900579509377,
0.5785485915268372
],
[
0.11759927652709339,
1.5256570584988087,
-2.3501947279073327
],
[
1.5414787598125563,
0.8518648783378648,
-0.11282859160445757
],
[
-1.175718752291439,
-2.3176229009948184,
-4.610382673809981
],
[
0.530078886012759,
1.3920295834501144,
-1.3077207734918657
],
[
-0.7950149545233398,
1.9031098139038214,
1.432265493952476
],
[
0.0629445612346491,
-0.014184095546055854,
-0.11556820819462243
],
[
-0.45815412124893656,
-0.0621356341921869,
0.16797524443848372
],
[
-0.0743930574060982,
0.2846408843966503,
-0.09986644065739653
],
[
0.7019444190023543,
-1.1012842107290746,
0.4267194117549264
],
[
0.3475537549141705,
1.865890266834081,
4.814118865043285
],
[
0.12171309548132947,
0.05102466164894463,
-0.2521122446418348
],
[
-0.8837883965712339,
0.5082287727040804,
2.528012341428343
],
[
-0.36016298865208113,
-0.2850937921182345,
0.029113963581809205
]
] | null |
[
[
-18.010339489862268,
1.7398921522407753,
-2.5972559554570815
],
[
1.7398921522407753,
-14.584439343062266,
3.403090590979004
],
[
-2.5972559554570815,
3.403090590979004,
-6.8534538312465045
]
] | true | null | null | -52.469267 | null | 1.940989 | 5.292383 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:12:35 |
4567088172720035280597767239169143258418222884365315176836657212647221140661025200369404950736550804164092311271229876340301692784974409444727148683448497
|
PO_4567088172720035280597767
| null | null | null |
[
"data.011_set.000_13"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11453822841535126475810507565891842765146719639495342325101647675792746257687111769094392078331611431588486156379777992277342451921583925174572258151387638
|
CO_1145382284153512647581050
|
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 |
[
[
6.329135894775391,
0,
0
],
[
3.2382678985595703,
5.682308673858643,
0
],
[
-0.0512533076107502,
-0.31210771203041077,
10.467034339904785
]
] |
[
[
5.013440132141113,
2.936850070953369,
10.3052396774292
],
[
5.457129955291748,
0.6803299784660339,
5.8387298583984375
],
[
5.959129810333252,
2.9052999019622803,
7.466460227966309
],
[
6.0190300941467285,
5.007979869842529,
6.090799808502197
],
[
1.4176900386810303,
1.7459299564361572,
5.4910101890563965
],
[
6.364880084991455,
5.442930221557617,
0.889989972114563
],
[
6.108069896697998,
1.4307399988174438,
2.1405599117279053
],
[
4.981900215148926,
5.017189979553223,
8.511529922485352
],
[
1.902400016784668,
2.3216300010681152,
9.667329788208008
],
[
9.20641040802002,
5.278140068054199,
10.23468017578125
],
[
2.5442099571228027,
3.1562600135803223,
1.9495899677276611
],
[
3.8119699954986572,
5.297840118408203,
3.7735300064086914
],
[
3.681119918823242,
0.8221399784088135,
2.8759400844573975
],
[
6.732560157775879,
3.7410500049591064,
3.756809949874878
],
[
4.177289962768555,
0.7117900252342224,
7.968329906463623
],
[
2.807490110397339,
3.718179941177368,
7.252729892730713
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6507746314412120369566366167220860387549572139645373626929614229941961339356617916843524579123334156702923641238101350879198190616023649686696743045242130
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.11301299929618835,
-0.7345799803733826,
0.3319849967956543
],
[
-0.45519301295280457,
-1.1434279680252075,
-1.5886369943618774
],
[
0.7799479961395264,
-2.884690999984741,
0.6218770146369934
],
[
0.16423000395298004,
1.5667589902877808,
-2.4211390018463135
],
[
1.4681529998779297,
0.8590180277824402,
-0.16975000500679016
],
[
-1.1142469644546509,
-2.3163540363311768,
-4.640574932098389
],
[
0.5205569863319397,
1.4782840013504028,
-1.3374650478363037
],
[
-0.722665011882782,
1.9055249691009521,
1.5666170120239258
],
[
0.1273210048675537,
-0.05820000171661377,
-0.1342190057039261
],
[
-0.45788198709487915,
-0.20329000055789948,
0.134661003947258
],
[
-0.1138399988412857,
0.3032419979572296,
-0.2195650041103363
],
[
0.8200269937515259,
-1.0605859756469727,
0.46954599022865295
],
[
0.33166399598121643,
1.7719810009002686,
4.989675045013428
],
[
0.09160000085830688,
0.16050000488758087,
-0.38589298725128174
],
[
-0.9081599712371826,
0.5930330157279968,
2.6051928997039795
],
[
-0.41850098967552185,
-0.23721399903297424,
0.17768800258636475
]
] | null |
[
[
-11.276833534240723,
1.9443203210830688,
-2.9538135528564453
],
[
1.9443203210830688,
-6.987072944641113,
3.1424202919006348
],
[
-2.9538135528564453,
3.1424202919006348,
1.1944252252578735
]
] | true | null | null | -43.350006 | null | 2.000133 | 5.305353 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:12:35 |
9214344043416425829094752034308937323031707806154258470288688046678742071760609930130898216431254695819630459988764602248368142166382286133382564028880272
|
PO_9214344043416425829094752
| null | null | null |
[
"data.011_set.000_13"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11453822841535126475810507565891842765146719639495342325101647675792746257687111769094392078331611431588486156379777992277342451921583925174572258151387638
|
CO_1145382284153512647581050
|
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 |
[
[
6.811436653137207,
0,
0
],
[
-0.18650276958942413,
6.847805976867676,
0
],
[
0.1100783497095108,
-0.053794827312231064,
6.9289870262146
]
] |
[
[
3.394479990005493,
1.7001299858093262,
1.7393100261688232
],
[
3.280829906463623,
6.820839881896973,
3.464740037918091
],
[
-0.18299999833106995,
6.841340065002441,
0.002369999885559082
],
[
1.6188000440597534,
5.117730140686035,
3.455940008163452
],
[
3.324090003967285,
6.785580158233643,
6.928979873657227
],
[
1.5684900283813477,
5.145289897918701,
0.001769999973475933
],
[
3.311150074005127,
3.4066500663757324,
0.0034000000450760126
],
[
1.730080008506775,
-0.008100000210106373,
1.7241899967193604
],
[
1.778190016746521,
-0.03909999877214432,
5.194270133972168
],
[
-0.10634999722242355,
5.123239994049072,
1.7270400524139404
],
[
5.122759819030762,
1.681839942932129,
3.463710069656372
],
[
-0.01706000044941902,
1.6967300176620483,
1.718019962310791
],
[
5.20058012008667,
-0.03976000100374222,
5.197579860687256
],
[
1.653439998626709,
1.7078800201416016,
0.001829999964684248
],
[
3.3728699684143066,
3.401900053024292,
3.466900110244751
],
[
5.0403900146484375,
3.415980100631714,
1.7376199960708618
],
[
1.6359399557113647,
3.409179925918579,
1.7233500480651855
],
[
3.3044800758361816,
5.1234002113342285,
1.7373199462890625
],
[
6.752689838409424,
5.102270126342773,
5.195119857788086
],
[
4.968430042266846,
5.1307501792907715,
0.0007399999885819852
],
[
5.129980087280273,
-0.008170000277459621,
1.7252600193023682
],
[
5.101250171661377,
3.3735198974609375,
5.1958699226379395
],
[
6.86536979675293,
-0.023900000378489494,
3.4628500938415527
],
[
5.179989814758301,
1.6483099460601807,
6.9156999588012695
],
[
5.019889831542969,
5.11076021194458,
3.4652299880981445
],
[
3.3478400707244873,
5.10515022277832,
5.1991801261901855
],
[
1.6870800256729126,
3.386470079421997,
5.19612979888916
],
[
1.7209399938583374,
1.678879976272583,
3.4666099548339844
],
[
6.766089916229248,
3.402240037918091,
3.4743099212646484
],
[
6.7156500816345215,
3.4212400913238525,
0.001019999966956675
],
[
6.841670036315918,
1.665869951248169,
5.197010040283203
],
[
3.4497499465942383,
1.6755000352859497,
5.203489780426025
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
128053817082261671663367125782653541540093259195906629862075529027166276954792769018897560272875426804772547098673961887777159038925273780068884559479907
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.1551779955625534,
-0.07569500058889389,
-0.4339179992675781
],
[
-0.2569260001182556,
0.17472699284553528,
0.25355398654937744
],
[
-0.25477999448776245,
-0.06294900178909302,
-0.0982469990849495
],
[
-0.004472999833524227,
-0.4893749952316284,
0.16809099912643433
],
[
0.4916830062866211,
0.7668079733848572,
-0.09724599868059158
],
[
-0.1279820054769516,
-1.0435659885406494,
-0.19219399988651276
],
[
0.18931099772453308,
0.966841995716095,
-0.1877959966659546
],
[
0.29908299446105957,
-0.043303001672029495,
0.6684550046920776
],
[
0.5343090295791626,
0.24570100009441376,
-0.07156100124120712
],
[
-0.43975400924682617,
-0.059856999665498734,
0.44335800409317017
],
[
-0.04103200137615204,
0.11548300087451935,
-0.2345529943704605
],
[
-0.2616389989852905,
0.3772929906845093,
1.0979199409484863
],
[
-0.6404299736022949,
-0.3987700045108795,
-0.003091000020503998
],
[
0.27440300583839417,
0.07357800006866455,
-0.5294489860534668
],
[
-0.6448339819908142,
-0.21841999888420105,
0.24743400514125824
],
[
0.4831880033016205,
-0.5244690179824829,
-0.4159669876098633
],
[
0.07091899961233139,
0.11931200325489044,
0.856158971786499
],
[
-0.7303270101547241,
-0.25059598684310913,
-0.3852890133857727
],
[
0.053495001047849655,
-0.4950360059738159,
0.13613100349903107
],
[
-0.13161200284957886,
-0.14070899784564972,
-0.24268800020217896
],
[
0.5323209762573242,
-0.2245039939880371,
0.13357000052928925
],
[
-0.2739750146865845,
0.945451021194458,
0.24707700312137604
],
[
0.013017999939620495,
-0.09125900268554688,
-0.5890719890594482
],
[
-0.5374720096588135,
0.3127889931201935,
1.0423619747161865
],
[
0.5280200242996216,
0.22247600555419922,
0.07419800013303757
],
[
0.04407000169157982,
-0.7615479826927185,
-0.02051899954676628
],
[
0.2525469958782196,
0.03382999822497368,
-0.02098499983549118
],
[
-0.5006740093231201,
0.6509799957275391,
-0.11339399963617325
],
[
0.8054749965667725,
-0.35208699107170105,
-0.852325975894928
],
[
0.14308099448680878,
0.40731799602508545,
-0.235166996717453
],
[
0.9368399977684021,
0.39163100719451904,
-0.21422100067138672
],
[
-0.6505849957466125,
-0.5720360279083252,
-0.430637001991272
]
] | null |
[
[
826.6292724609375,
31.097414016723633,
-17.237590789794922
],
[
31.097414016723633,
825.1751098632812,
8.351971626281738
],
[
-17.237590789794922,
8.351971626281738,
817.0890502929688
]
] | true | null | null | 71.467613 | null | 0.721494 | 1.224424 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:17:46 |
4357407371805470360047038506655492904949269787275902956568873625814762182518164707447273228866980425949745619265740120054901818253927428110843114427598901
|
PO_4357407371805470360047038
| null | null | null |
[
"deepmd_set.000_144"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11454364914808207604901583830903558631190910188424589831718444768675690199496681713712259416895175078186088590001132944590249315863448951889511645922057437
|
CO_1145436491480820760490158
|
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 |
[
[
6.811436653137207,
0,
0
],
[
-0.18650276958942413,
6.847805976867676,
0
],
[
0.1100783497095108,
-0.053794827312231064,
6.9289870262146
]
] |
[
[
3.394479990005493,
1.7001299858093262,
1.7393100261688232
],
[
3.280829906463623,
6.820839881896973,
3.464740037918091
],
[
-0.18299999833106995,
6.841340065002441,
0.002369999885559082
],
[
1.6188000440597534,
5.117730140686035,
3.455940008163452
],
[
3.324090003967285,
6.785580158233643,
6.928979873657227
],
[
1.5684900283813477,
5.145289897918701,
0.001769999973475933
],
[
3.311150074005127,
3.4066500663757324,
0.0034000000450760126
],
[
1.730080008506775,
-0.008100000210106373,
1.7241899967193604
],
[
1.778190016746521,
-0.03909999877214432,
5.194270133972168
],
[
-0.10634999722242355,
5.123239994049072,
1.7270400524139404
],
[
5.122759819030762,
1.681839942932129,
3.463710069656372
],
[
-0.01706000044941902,
1.6967300176620483,
1.718019962310791
],
[
5.20058012008667,
-0.03976000100374222,
5.197579860687256
],
[
1.653439998626709,
1.7078800201416016,
0.001829999964684248
],
[
3.3728699684143066,
3.401900053024292,
3.466900110244751
],
[
5.0403900146484375,
3.415980100631714,
1.7376199960708618
],
[
1.6359399557113647,
3.409179925918579,
1.7233500480651855
],
[
3.3044800758361816,
5.1234002113342285,
1.7373199462890625
],
[
6.752689838409424,
5.102270126342773,
5.195119857788086
],
[
4.968430042266846,
5.1307501792907715,
0.0007399999885819852
],
[
5.129980087280273,
-0.008170000277459621,
1.7252600193023682
],
[
5.101250171661377,
3.3735198974609375,
5.1958699226379395
],
[
6.86536979675293,
-0.023900000378489494,
3.4628500938415527
],
[
5.179989814758301,
1.6483099460601807,
6.9156999588012695
],
[
5.019889831542969,
5.11076021194458,
3.4652299880981445
],
[
3.3478400707244873,
5.10515022277832,
5.1991801261901855
],
[
1.6870800256729126,
3.386470079421997,
5.19612979888916
],
[
1.7209399938583374,
1.678879976272583,
3.4666099548339844
],
[
6.766089916229248,
3.402240037918091,
3.4743099212646484
],
[
6.7156500816345215,
3.4212400913238525,
0.001019999966956675
],
[
6.841670036315918,
1.665869951248169,
5.197010040283203
],
[
3.4497499465942383,
1.6755000352859497,
5.203489780426025
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
128053817082261671663367125782653541540093259195906629862075529027166276954792769018897560272875426804772547098673961887777159038925273780068884559479907
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.15247633698526028,
-0.07606892816959965,
-0.4282818842605478
],
[
-0.25532118644929563,
0.17580699994061025,
0.2537338512507086
],
[
-0.2564460418278428,
-0.06481019247343225,
-0.09733597287479726
],
[
-0.007217912211824015,
-0.4895693351608342,
0.16678601619165767
],
[
0.4906175943947969,
0.7580167512712349,
-0.09722753181798775
],
[
-0.1270833648376765,
-1.0398733612649615,
-0.19554185892133108
],
[
0.1884846754499449,
0.9573162312303608,
-0.18581988925391593
],
[
0.2950220032992296,
-0.042579978552640466,
0.6652432314872685
],
[
0.5338964111199244,
0.24731155817222536,
-0.07479390760428968
],
[
-0.4342218672468307,
-0.05965591041722497,
0.44146828998586113
],
[
-0.036450938000750506,
0.11416675274312806,
-0.24110036566020493
],
[
-0.2596800115511122,
0.3752544842165451,
1.0936499899512193
],
[
-0.6397491732887935,
-0.40165179668616097,
-0.0051285045587019795
],
[
0.27474245147783544,
0.07580686511329005,
-0.5270229215242411
],
[
-0.6455889713598193,
-0.21719168765585026,
0.248515131255875
],
[
0.4806613429184914,
-0.5189031721445182,
-0.4145409827438442
],
[
0.06819325098481109,
0.12077206319838044,
0.8520652094939172
],
[
-0.724193683085739,
-0.24866225925991603,
-0.38276524184323185
],
[
0.05136508738192286,
-0.4939524214457563,
0.13444240927977744
],
[
-0.12941385117591347,
-0.14475095901847707,
-0.24203504150724836
],
[
0.528098239017655,
-0.2194871051898676,
0.13244920498133975
],
[
-0.27486973105433954,
0.9418006946457149,
0.24965247624911485
],
[
0.013258824577369897,
-0.08789550150174309,
-0.5863196344622297
],
[
-0.5356034297219644,
0.3076509993812296,
1.037845361898043
],
[
0.5261751452551097,
0.2217762790624245,
0.07520151671065887
],
[
0.04303275778065694,
-0.7550659377894684,
-0.01687512458547435
],
[
0.25148635669299296,
0.03537010544485453,
-0.02457877268359859
],
[
-0.4955119993584293,
0.6499921417392368,
-0.11075606430577437
],
[
0.8028496070124297,
-0.3497831719449231,
-0.8476491658914839
],
[
0.140421512368725,
0.4044178989590811,
-0.2297475147009661
],
[
0.9356105138526205,
0.3915197629927184,
-0.2193817746391968
],
[
-0.649997253788862,
-0.5670378933454754,
-0.4241615803821084
]
] | null |
[
[
775.9646725040385,
30.207479865439996,
-16.709806000717954
],
[
30.207479865439996,
774.3396974095917,
8.07527083841763
],
[
-16.709806000717954,
8.07527083841763,
765.8365867838714
]
] | true | null | null | 30.395251 | null | 0.718306 | 1.21878 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:17:46 |
7836408028578769008899829658850233519583480252652941008372371891207010329839700204998934510520677764755005587386034074813343611996877366786122498721917377
|
PO_7836408028578769008899829
| null | null | null |
[
"deepmd_set.000_144"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11454364914808207604901583830903558631190910188424589831718444768675690199496681713712259416895175078186088590001132944590249315863448951889511645922057437
|
CO_1145436491480820760490158
|
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
]
] |
[
[
0.14271999895572662,
1.8186800479888916,
5.098559856414795
],
[
5.280839920043945,
0.06633999943733215,
1.697450041770935
],
[
1.8414499759674072,
3.3902900218963623,
1.6990300416946411
],
[
1.900149941444397,
5.107560157775879,
3.4028100967407227
],
[
5.319910049438477,
1.78288996219635,
3.406670093536377
],
[
7.080830097198486,
5.077310085296631,
1.6982500553131104
],
[
7.100890159606934,
3.4411699771881104,
3.3966400623321533
],
[
3.5976200103759766,
5.058119773864746,
1.7090599536895752
],
[
5.424580097198486,
1.8531800508499146,
6.7946600914001465
],
[
1.9617899656295776,
6.814589977264404,
5.097599983215332
],
[
5.408279895782471,
3.502419948577881,
5.09807014465332
],
[
5.456920146942139,
5.20904016494751,
6.803009986877441
],
[
3.6888999938964844,
5.14346981048584,
5.103559970855713
],
[
3.68818998336792,
3.5343899726867676,
6.802249908447266
],
[
3.609179973602295,
3.437999963760376,
3.4132399559020996
],
[
7.044789791107178,
1.724179983139038,
1.7067500352859497
],
[
3.534019947052002,
1.7134900093078613,
1.6998599767684937
],
[
1.7914600372314453,
0.054409999400377274,
1.6885900497436523
],
[
3.6497600078582764,
6.766769886016846,
3.416069984436035
],
[
0.17816999554634094,
6.7764201164245605,
3.4156301021575928
],
[
0.059780001640319824,
3.3339500427246094,
0.0014299999456852674
],
[
5.441349983215332,
6.81358003616333,
5.095190048217773
],
[
0.16794000566005707,
0.1996999979019165,
6.801750183105469
],
[
5.374820232391357,
5.124760150909424,
3.388159990310669
],
[
1.8418899774551392,
1.7585999965667725,
3.4033799171447754
],
[
3.6377499103546143,
1.8164499998092651,
5.1123199462890625
],
[
7.167459964752197,
5.1645002365112305,
5.135779857635498
],
[
1.8099100589752197,
5.014579772949219,
0.010089999996125698
],
[
3.656440019607544,
0.20159000158309937,
6.804190158843994
],
[
1.9293700456619263,
1.865630030632019,
6.781740188598633
],
[
5.316919803619385,
3.394700050354004,
1.7051899433135986
],
[
1.8981900215148926,
3.490760087966919,
5.096560001373291
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6163361872510725959372771997878196894337148414368393525092558501889819157897139148875582310677442639656869710625821917755126439045825224655795308722058500
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.507054422340421,
-0.3379026524424957,
-0.2186746334791092
],
[
-0.46614137936830824,
-0.13729379209009906,
0.5368843716382252
],
[
-0.993038230372172,
-0.01955417601799638,
0.43005615547609166
],
[
-1.284895437308228,
-0.05605567602852078,
-0.3146236985481775
],
[
0.6943606461491336,
-1.2336098638674275,
-0.09100741916976678
],
[
0.5294389815948484,
-0.73805137702823,
0.2379568137481504
],
[
0.33059539035848573,
0.8020461920221114,
0.02023993866426767
],
[
0.21494466371426457,
0.5190441023982129,
-0.7550152379217951
],
[
-0.21044100819786496,
1.3246718599446572,
0.14263835808782085
],
[
-0.013391402904646434,
0.2858749574822121,
0.6729911883446864
],
[
0.1881504202482879,
-0.6564646931540755,
0.46588839921317815
],
[
0.16545119376517503,
-0.25130244796353884,
0.9516301665754382
],
[
-0.9171441897485682,
0.3927289879797935,
0.7059024730124657
],
[
0.7368533139014194,
-0.20233437326311832,
0.17370348387007853
],
[
0.02724924555769639,
-0.32238918544549255,
-0.4429008301280919
],
[
0.13121924614363778,
-0.2494284366634306,
0.04427314212799395
],
[
1.1801313569443006,
0.28499647283327556,
0.22406578789235085
],
[
-0.553558261792486,
-0.29517957704688386,
0.5947161136859398
],
[
0.6201307119224282,
1.188994400495357,
-0.9816171414175477
],
[
-0.5797539891295348,
0.16487134327220765,
-0.5920468865014413
],
[
-1.1280031375715767,
0.21788719501897036,
0.7294891103151618
],
[
0.3651634766881134,
1.0297044681658294,
-0.06692951180537192
],
[
-0.36153540869342116,
0.32555616635637624,
0.09830732309456179
],
[
0.9012351609570256,
-0.6484884365261391,
0.32213432429736405
],
[
0.2529604163433373,
0.4937652922595433,
0.09687226087475945
],
[
-0.140658970873419,
0.15718641080167536,
-0.6131232559737845
],
[
0.21129838766590575,
-0.4172227366032257,
-1.8014002856671056
],
[
0.7996705113276812,
0.004363964496311131,
-0.38574206075406947
],
[
-0.2843412074056823,
-1.0103526688474802,
0.016803989880479778
],
[
-0.2925888467882703,
-0.23775681251760225,
0.7727754887437926
],
[
-0.007930658564524812,
-0.5059988769961833,
-0.8833219871677362
],
[
0.39163842672744603,
0.12777700336785336,
-0.09098592097658546
]
] | null |
[
[
806.6437196044059,
-16.47093058332272,
-20.631141396939853
],
[
-16.47093058332272,
828.9516061498224,
-36.64514763515082
],
[
-20.631141396939853,
-36.64514763515082,
829.1314557808738
]
] | true | null | null | 44.826969 | null | 0.959762 | 1.861119 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:38:05 |
200726298023898839943970961254956893487604068829816080989767547557360443337467790055173865808212616039010131612114326323120580144109614460498725533776733
|
PO_2007262980238988399439709
| null | null | null |
[
"deepmd_set.000_88"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11472828076008882671273188360997710504836009747631624483953438917500079354259652437350680859772064631045744517634339040962160528676993025070208686478338620
|
CO_1147282807600888267127318
|
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
]
] |
[
[
0.14271999895572662,
1.8186800479888916,
5.098559856414795
],
[
5.280839920043945,
0.06633999943733215,
1.697450041770935
],
[
1.8414499759674072,
3.3902900218963623,
1.6990300416946411
],
[
1.900149941444397,
5.107560157775879,
3.4028100967407227
],
[
5.319910049438477,
1.78288996219635,
3.406670093536377
],
[
7.080830097198486,
5.077310085296631,
1.6982500553131104
],
[
7.100890159606934,
3.4411699771881104,
3.3966400623321533
],
[
3.5976200103759766,
5.058119773864746,
1.7090599536895752
],
[
5.424580097198486,
1.8531800508499146,
6.7946600914001465
],
[
1.9617899656295776,
6.814589977264404,
5.097599983215332
],
[
5.408279895782471,
3.502419948577881,
5.09807014465332
],
[
5.456920146942139,
5.20904016494751,
6.803009986877441
],
[
3.6888999938964844,
5.14346981048584,
5.103559970855713
],
[
3.68818998336792,
3.5343899726867676,
6.802249908447266
],
[
3.609179973602295,
3.437999963760376,
3.4132399559020996
],
[
7.044789791107178,
1.724179983139038,
1.7067500352859497
],
[
3.534019947052002,
1.7134900093078613,
1.6998599767684937
],
[
1.7914600372314453,
0.054409999400377274,
1.6885900497436523
],
[
3.6497600078582764,
6.766769886016846,
3.416069984436035
],
[
0.17816999554634094,
6.7764201164245605,
3.4156301021575928
],
[
0.059780001640319824,
3.3339500427246094,
0.0014299999456852674
],
[
5.441349983215332,
6.81358003616333,
5.095190048217773
],
[
0.16794000566005707,
0.1996999979019165,
6.801750183105469
],
[
5.374820232391357,
5.124760150909424,
3.388159990310669
],
[
1.8418899774551392,
1.7585999965667725,
3.4033799171447754
],
[
3.6377499103546143,
1.8164499998092651,
5.1123199462890625
],
[
7.167459964752197,
5.1645002365112305,
5.135779857635498
],
[
1.8099100589752197,
5.014579772949219,
0.010089999996125698
],
[
3.656440019607544,
0.20159000158309937,
6.804190158843994
],
[
1.9293700456619263,
1.865630030632019,
6.781740188598633
],
[
5.316919803619385,
3.394700050354004,
1.7051899433135986
],
[
1.8981900215148926,
3.490760087966919,
5.096560001373291
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6163361872510725959372771997878196894337148414368393525092558501889819157897139148875582310677442639656869710625821917755126439045825224655795308722058500
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.5118430256843567,
-0.3400779962539673,
-0.21909199655056
],
[
-0.4714210033416748,
-0.14382100105285645,
0.541608989238739
],
[
-0.9963269829750061,
-0.020889999344944954,
0.4332660138607025
],
[
-1.2842639684677124,
-0.05316400155425072,
-0.31936898827552795
],
[
0.7010939717292786,
-1.2432010173797607,
-0.09053000062704086
],
[
0.5308769941329956,
-0.744763970375061,
0.227851003408432
],
[
0.3343749940395355,
0.8034570217132568,
0.021619999781250954
],
[
0.220537006855011,
0.5219519734382629,
-0.7580339908599854
],
[
-0.21324700117111206,
1.331961989402771,
0.14424000680446625
],
[
-0.012728000059723854,
0.2901099920272827,
0.6792140007019043
],
[
0.1927649974822998,
-0.6590110063552856,
0.4648570120334625
],
[
0.17119599878787994,
-0.2475380003452301,
0.9600449800491333
],
[
-0.9175770282745361,
0.39725399017333984,
0.7059000134468079
],
[
0.7314850091934204,
-0.20586200058460236,
0.1716890037059784
],
[
0.02983199991285801,
-0.3194330036640167,
-0.4463390111923218
],
[
0.13956999778747559,
-0.2537600100040436,
0.043177999556064606
],
[
1.1857420206069946,
0.28964701294898987,
0.22185400128364563
],
[
-0.5576800107955933,
-0.29635098576545715,
0.6022740006446838
],
[
0.6179220080375671,
1.195520043373108,
-0.9861950278282166
],
[
-0.5775399804115295,
0.16757500171661377,
-0.5969520211219788
],
[
-1.1288679838180542,
0.22081400454044342,
0.7325050234794617
],
[
0.36515700817108154,
1.0347709655761719,
-0.06268399953842163
],
[
-0.36675500869750977,
0.32611700892448425,
0.09496600180864334
],
[
0.898730993270874,
-0.6577649712562561,
0.32741600275039673
],
[
0.2626180052757263,
0.49904999136924744,
0.1045290008187294
],
[
-0.1423559933900833,
0.1595039963722229,
-0.6169019937515259
],
[
0.20409199595451355,
-0.4216560125350952,
-1.8124949932098389
],
[
0.8047099709510803,
0.0026199999265372753,
-0.38857701420783997
],
[
-0.29073798656463623,
-1.0146119594573975,
0.011575999669730663
],
[
-0.29666998982429504,
-0.23794199526309967,
0.7801120281219482
],
[
-0.012597999535501003,
-0.5106760263442993,
-0.8831980228424072
],
[
0.38992398977279663,
0.13025400042533875,
-0.08839400112628937
]
] | null |
[
[
859.6790161132812,
-16.93035316467285,
-21.4040584564209
],
[
-16.93035316467285,
880.8301391601562,
-37.49335479736328
],
[
-21.4040584564209,
-37.49335479736328,
881.2297973632812
]
] | true | null | null | 86.795372 | null | 0.9647 | 1.872054 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:38:05 |
8340139864834420314369343761864604441869137588007333548145940985597484092949944904971388213769939461341507337913129957860356125203015155060646202014725406
|
PO_8340139864834420314369343
| null | null | null |
[
"deepmd_set.000_88"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11472828076008882671273188360997710504836009747631624483953438917500079354259652437350680859772064631045744517634339040962160528676993025070208686478338620
|
CO_1147282807600888267127318
|
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 |
[
[
7.465010166168213,
0,
0
],
[
-0.18456092476844788,
7.338957786560059,
0
],
[
0.18584603071212769,
0.163619264960289,
7.318288326263428
]
] |
[
[
2.8128299713134766,
5.593490123748779,
3.7887399196624756
],
[
5.917379856109619,
1.3179500102996826,
2.773289918899536
],
[
5.3650898933410645,
3.3666200637817383,
5.05256986618042
],
[
1.125,
1.5139100551605225,
0.46285998821258545
],
[
0.2960300147533417,
3.6849799156188965,
3.527669906616211
],
[
7.277120113372803,
6.392710208892822,
1.3853700160980225
],
[
1.4243799448013306,
6.534709930419922,
6.230740070343018
],
[
5.794400215148926,
5.864719867706299,
6.250539779663086
],
[
4.180019855499268,
6.131340026855469,
1.5005799531936646
],
[
6.750150203704834,
0.9985799789428711,
5.728759765625
],
[
1.7734400033950806,
4.528989791870117,
1.3929699659347534
],
[
4.1979498863220215,
2.000880002975464,
0.2765899896621704
],
[
3.7862401008605957,
7.290949821472168,
5.50206995010376
],
[
0.5494999885559082,
3.7908599376678467,
6.228119850158691
],
[
3.2662301063537598,
4.472189903259277,
6.240310192108154
],
[
5.024370193481445,
3.8895599842071533,
2.2004001140594482
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12976356005469530324480407429430549162125419531728494294998684764153584959449869508276631380718013687734238892521039129612545543759640105642331248020466596
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.7187960147857666,
-0.7470369935035706,
-0.7751200199127197
],
[
0.008582999929785728,
-0.07753799855709076,
-0.1338610053062439
],
[
0.6326289772987366,
-0.5947980284690857,
-0.44297000765800476
],
[
0.13717199862003326,
-0.173553004860878,
-0.08358599990606308
],
[
-0.44468098878860474,
0.01980300061404705,
-0.43611499667167664
],
[
-0.7744860053062439,
0.43076300621032715,
-0.019418999552726746
],
[
-1.550771951675415,
0.1564359962940216,
0.3155519962310791
],
[
1.2488210201263428,
-1.2858840227127075,
0.6976699829101562
],
[
0.00865199975669384,
2.1117970943450928,
-0.7441800236701965
],
[
0.20618799328804016,
0.7728959918022156,
-0.011889000423252583
],
[
0.2335589975118637,
-0.5346400141716003,
-0.07348299771547318
],
[
-0.08723700046539307,
-0.2566080093383789,
-0.15801799297332764
],
[
0.6795780062675476,
2.1215500831604004,
0.24744699895381927
],
[
-0.2555040121078491,
0.12634700536727905,
0.2387309968471527
],
[
0.014986000023782253,
-0.4188250005245209,
0.6810370087623596
],
[
0.661309003829956,
-1.6507090330123901,
0.6982049942016602
]
] | null |
[
[
-9.02257251739502,
-3.8455166816711426,
-0.7867075204849243
],
[
-3.8455166816711426,
-8.268624305725098,
-3.1795594692230225
],
[
-0.7867075204849243,
-3.1795594692230225,
-10.915616989135742
]
] | true | null | null | -45.237179 | null | 1.059261 | 2.241435 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:21:43 |
450095197645343137204446600073346024267433298277439936501887332671830805834021613834509463773161792024049536208510005850031766395974300427285916607660818
|
PO_4500951976453431372044466
| null | null | null |
[
"data.016_set.000_59"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
1148271983830971375783921910604835051137468141203446804401794228647740956708454988705408942786587554175109328135248692863141442913183886422644699427324399
|
CO_1148271983830971375783921
|
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 |
[
[
7.465010166168213,
0,
0
],
[
-0.18456092476844788,
7.338957786560059,
0
],
[
0.18584603071212769,
0.163619264960289,
7.318288326263428
]
] |
[
[
2.8128299713134766,
5.593490123748779,
3.7887399196624756
],
[
5.917379856109619,
1.3179500102996826,
2.773289918899536
],
[
5.3650898933410645,
3.3666200637817383,
5.05256986618042
],
[
1.125,
1.5139100551605225,
0.46285998821258545
],
[
0.2960300147533417,
3.6849799156188965,
3.527669906616211
],
[
7.277120113372803,
6.392710208892822,
1.3853700160980225
],
[
1.4243799448013306,
6.534709930419922,
6.230740070343018
],
[
5.794400215148926,
5.864719867706299,
6.250539779663086
],
[
4.180019855499268,
6.131340026855469,
1.5005799531936646
],
[
6.750150203704834,
0.9985799789428711,
5.728759765625
],
[
1.7734400033950806,
4.528989791870117,
1.3929699659347534
],
[
4.1979498863220215,
2.000880002975464,
0.2765899896621704
],
[
3.7862401008605957,
7.290949821472168,
5.50206995010376
],
[
0.5494999885559082,
3.7908599376678467,
6.228119850158691
],
[
3.2662301063537598,
4.472189903259277,
6.240310192108154
],
[
5.024370193481445,
3.8895599842071533,
2.2004001140594482
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12976356005469530324480407429430549162125419531728494294998684764153584959449869508276631380718013687734238892521039129612545543759640105642331248020466596
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.7135387595028225,
-0.6192224824386698,
-0.7726206393255082
],
[
-0.013613614709738226,
-0.14256040966179778,
-0.1536252393195635
],
[
0.5364108634298093,
-0.49866008553749225,
-0.3649031650578829
],
[
0.14291074937282455,
-0.18986170441602634,
-0.06105975369622386
],
[
-0.3313549077917425,
0.044043360599860415,
-0.3744687176483641
],
[
-0.6224001414328757,
0.4342074501207886,
0.06674222087220091
],
[
-1.4382405987820368,
0.21049052701101664,
0.24227776718703295
],
[
1.1548040205145444,
-1.2821330342775568,
0.5928485897346203
],
[
-0.06289200821164422,
2.0475196737381847,
-0.6264178144651694
],
[
0.22745556726494823,
0.6570622636529891,
-0.035028591435178925
],
[
0.14369803721804508,
-0.49022348995693665,
0.0020085799961395145
],
[
-0.06877036449307303,
-0.16542844345141117,
-0.13237690270784355
],
[
0.587016002161584,
2.1210983154389953,
0.15709387291873245
],
[
-0.24827245727563652,
0.1031725707995248,
0.27881324428354476
],
[
-0.009804212151004708,
-0.5572567529141044,
0.5976592492382722
],
[
0.716592847912325,
-1.6722476860642186,
0.5830582335417307
]
] | null |
[
[
-15.759598560537572,
-3.367588030148736,
-0.5504548936305341
],
[
-3.367588030148736,
-14.77249252471064,
-3.1268078477229233
],
[
-0.5504548936305341,
-3.1268078477229233,
-17.886928897245735
]
] | true | null | null | -53.099396 | null | 0.996836 | 2.206428 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:21:43 |
12750812250636047538072129624554201304524985315827075275267259800064857064090583719559132203656816749893087119858475359505761463647086870552898429364973991
|
PO_1275081225063604753807212
| null | null | null |
[
"data.016_set.000_59"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
1148271983830971375783921910604835051137468141203446804401794228647740956708454988705408942786587554175109328135248692863141442913183886422644699427324399
|
CO_1148271983830971375783921
|
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 |
[
[
7.9481024742126465,
0,
0
],
[
-0.06350546330213547,
8.152719497680664,
0
],
[
0.09391117841005325,
0.13454371690750122,
7.948954105377197
]
] |
[
[
6.038740158081055,
2.1734399795532227,
7.94428014755249
],
[
1.9739899635314941,
2.032870054244995,
0.0005200000014156103
],
[
7.874070167541504,
8.140560150146484,
0.000750000006519258
],
[
0.059700001031160355,
2.143749952316284,
5.961850166320801
],
[
6.004350185394287,
4.1767401695251465,
5.9578399658203125
],
[
7.913010120391846,
4.075230121612549,
0.004689999856054783
],
[
0.027809999883174896,
6.224390029907227,
5.97776985168457
],
[
7.9237799644470215,
8.218689918518066,
3.9613099098205566
],
[
3.988379955291748,
4.154829978942871,
3.983259916305542
],
[
1.9772900342941284,
4.107570171356201,
1.9884599447250366
],
[
1.94691002368927,
6.11407995223999,
0.0008200000156648457
],
[
6.032350063323975,
0.10470999777317047,
5.965559959411621
],
[
2.0278499126434326,
4.174890041351318,
5.967840194702148
],
[
7.955259799957275,
4.153480052947998,
3.9705300331115723
],
[
7.955120086669922,
2.0669000148773193,
2.00039005279541
],
[
6.004479885101318,
6.236070156097412,
7.945219993591309
],
[
4.040989875793457,
4.203859806060791,
7.948659896850586
],
[
4.026810169219971,
0.08184999972581863,
3.9715800285339355
],
[
3.9790899753570557,
2.074510097503662,
1.9904099702835083
],
[
2.026560068130493,
2.097990036010742,
3.9797699451446533
],
[
3.944000005722046,
6.145440101623535,
1.9859700202941895
],
[
3.9948599338531494,
6.215290069580078,
5.956180095672607
],
[
4.009260177612305,
8.27610969543457,
7.942019939422607
],
[
1.9806100130081177,
8.249130249023438,
5.963620185852051
],
[
5.946280002593994,
4.112170219421387,
1.9861600399017334
],
[
2.011960029602051,
0.03531999886035919,
1.9914900064468384
],
[
5.92864990234375,
8.18136978149414,
1.9854199886322021
],
[
5.9587202072143555,
6.180039882659912,
3.973520040512085
],
[
7.9159698486328125,
6.161409854888916,
1.9837100505828857
],
[
2.001729965209961,
6.174980163574219,
3.9732799530029297
],
[
4.026199817657471,
2.14739990234375,
5.964069843292236
],
[
5.990260124206543,
2.1164700984954834,
3.9757299423217773
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
715620553598209222283074342227391652326014022244972067780794396767907949286800628330430039604722238552065546431668017736354002923733761929576844105895441
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.02129130974206335,
-0.03730685273127308,
0.077086442953945
],
[
-0.06531803261105176,
-0.03113313865869979,
0.04941618700149131
],
[
0.08876932521917613,
0.16068882752229283,
0.00585388919474812
],
[
-0.015553948402614093,
-0.038071389825578575,
-0.020230960213875413
],
[
0.015632924649148172,
0.03175479168714469,
0.03200141659363306
],
[
0.05924444918523586,
-0.02942098475788227,
0.03202278025544391
],
[
-0.00927717510614641,
-0.08710206702603966,
-0.19576208945184154
],
[
0.055260145371293624,
-0.03688841570898565,
0.18488015800597518
],
[
-0.00033628646047335496,
-0.09856012632619682,
-0.070953210762526
],
[
-0.04815131868134017,
-0.006883858216073582,
0.001681078047910105
],
[
-0.03723518863835133,
-0.03663955135581715,
0.04637491329418241
],
[
0.00015666514548408447,
-0.004238189248032065,
-0.09198746754742061
],
[
-0.08847900314052191,
0.02620346885779006,
-0.02624234346439945
],
[
0.13023489512822228,
0.001510455318789107,
0.026805889255435856
],
[
0.022408307399435962,
0.07565711223308788,
-0.1336721993116434
],
[
-0.05663335341455426,
0.03682760679176109,
0.003896793923328595
],
[
-0.0479932659068657,
0.03452197103686437,
0.0025838066095474716
],
[
0.0049010154186570586,
-0.10135836016788807,
0.05916089711218997
],
[
0.053491525259947416,
-0.027156608350554546,
-0.05741378516508969
],
[
-0.08856479759389944,
0.08955209992230641,
0.0007736152851627535
],
[
0.06708285654675504,
0.049228215387190105,
-0.016125531121695583
],
[
0.03667702816789663,
0.04883867167064874,
0.03489991502537731
],
[
-0.027590424144530216,
0.08587343295918587,
0.05687260963149787
],
[
0.09634227187161422,
0.03949523816080709,
-0.05305723967582113
],
[
0.03326287588340311,
-0.03216050509167868,
0.011999206188037303
],
[
0.02246976442607993,
-0.021638556779103004,
-0.06805953044678753
],
[
-0.17399863302215873,
0.06716434122049711,
-0.02544081815710638
],
[
0.00851336927957553,
0.06315781804718154,
0.05030693337557082
],
[
0.12418827106846146,
-0.15115096751614154,
0.03438877863040488
],
[
-0.19192766089935653,
0.07696145816176349,
0.027951953430504054
],
[
0.010603843610052737,
-0.09842466196210868,
0.002978774130268617
],
[
0.0005302381453340167,
-0.049338261567155865,
0.0169851374236361
]
] | null |
[
[
41.621374307426905,
1.1630970110780698,
-2.333702517098271
],
[
1.1630970110780698,
38.64283883786469,
-2.600917712159784
],
[
-2.333702517098271,
-2.600917712159784,
42.18643587770555
]
] | true | null | null | -122.684689 | null | 0.107381 | 0.214466 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:31:48 |
6835539009259139828358437906354849208951356564810119577215137501003346333374734174542669378656925556709933499391878488747928906442841988301663080788339496
|
PO_6835539009259139828358437
| null | null | null |
[
"deepmd_set.000_764"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11493973946120236707324014923819652969792152698939778393206762799749675568747387769694311131305287175337510798367639389215140493962508287351152584865447293
|
CO_1149397394612023670732401
|
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 |
[
[
7.9481024742126465,
0,
0
],
[
-0.06350546330213547,
8.152719497680664,
0
],
[
0.09391117841005325,
0.13454371690750122,
7.948954105377197
]
] |
[
[
6.038740158081055,
2.1734399795532227,
7.94428014755249
],
[
1.9739899635314941,
2.032870054244995,
0.0005200000014156103
],
[
7.874070167541504,
8.140560150146484,
0.000750000006519258
],
[
0.059700001031160355,
2.143749952316284,
5.961850166320801
],
[
6.004350185394287,
4.1767401695251465,
5.9578399658203125
],
[
7.913010120391846,
4.075230121612549,
0.004689999856054783
],
[
0.027809999883174896,
6.224390029907227,
5.97776985168457
],
[
7.9237799644470215,
8.218689918518066,
3.9613099098205566
],
[
3.988379955291748,
4.154829978942871,
3.983259916305542
],
[
1.9772900342941284,
4.107570171356201,
1.9884599447250366
],
[
1.94691002368927,
6.11407995223999,
0.0008200000156648457
],
[
6.032350063323975,
0.10470999777317047,
5.965559959411621
],
[
2.0278499126434326,
4.174890041351318,
5.967840194702148
],
[
7.955259799957275,
4.153480052947998,
3.9705300331115723
],
[
7.955120086669922,
2.0669000148773193,
2.00039005279541
],
[
6.004479885101318,
6.236070156097412,
7.945219993591309
],
[
4.040989875793457,
4.203859806060791,
7.948659896850586
],
[
4.026810169219971,
0.08184999972581863,
3.9715800285339355
],
[
3.9790899753570557,
2.074510097503662,
1.9904099702835083
],
[
2.026560068130493,
2.097990036010742,
3.9797699451446533
],
[
3.944000005722046,
6.145440101623535,
1.9859700202941895
],
[
3.9948599338531494,
6.215290069580078,
5.956180095672607
],
[
4.009260177612305,
8.27610969543457,
7.942019939422607
],
[
1.9806100130081177,
8.249130249023438,
5.963620185852051
],
[
5.946280002593994,
4.112170219421387,
1.9861600399017334
],
[
2.011960029602051,
0.03531999886035919,
1.9914900064468384
],
[
5.92864990234375,
8.18136978149414,
1.9854199886322021
],
[
5.9587202072143555,
6.180039882659912,
3.973520040512085
],
[
7.9159698486328125,
6.161409854888916,
1.9837100505828857
],
[
2.001729965209961,
6.174980163574219,
3.9732799530029297
],
[
4.026199817657471,
2.14739990234375,
5.964069843292236
],
[
5.990260124206543,
2.1164700984954834,
3.9757299423217773
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
715620553598209222283074342227391652326014022244972067780794396767907949286800628330430039604722238552065546431668017736354002923733761929576844105895441
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.02202099934220314,
-0.03901899978518486,
0.0806640014052391
],
[
-0.06846500188112259,
-0.03014799952507019,
0.050655998289585114
],
[
0.09440899640321732,
0.17038500308990479,
0.008302999660372734
],
[
-0.018230000510811806,
-0.04168599843978882,
-0.022359000518918037
],
[
0.014689000323414803,
0.0333079993724823,
0.03457900136709213
],
[
0.06207599863409996,
-0.030066000297665596,
0.032148998230695724
],
[
-0.01147099956870079,
-0.09457500278949738,
-0.20567700266838074
],
[
0.05982400104403496,
-0.03603300079703331,
0.19469000399112701
],
[
0.00031999999191612005,
-0.10645899921655655,
-0.07571499794721603
],
[
-0.04792200028896332,
-0.006231999956071377,
0.0016710000345483422
],
[
-0.041648998856544495,
-0.037404999136924744,
0.04759100079536438
],
[
0.0011769999982789159,
-0.0054709999822080135,
-0.09543299674987793
],
[
-0.09099899977445602,
0.028246000409126282,
-0.02820800058543682
],
[
0.13733799755573273,
-0.0031640001107007265,
0.02967900037765503
],
[
0.022763000801205635,
0.07893600314855576,
-0.14099900424480438
],
[
-0.05727199837565422,
0.04406299814581871,
0.0053369998931884766
],
[
-0.05147299915552139,
0.03763499855995178,
0.001927000004798174
],
[
0.0033839999232441187,
-0.11045599728822708,
0.0623369999229908
],
[
0.055776000022888184,
-0.029566999524831772,
-0.05997199937701225
],
[
-0.09490399807691574,
0.09654799848794937,
-0.000775999971665442
],
[
0.07173600047826767,
0.05114300176501274,
-0.014791999943554401
],
[
0.03780499845743179,
0.0497249998152256,
0.037641000002622604
],
[
-0.02949400059878826,
0.09332200139760971,
0.0607450008392334
],
[
0.10426799952983856,
0.04227200150489807,
-0.055330999195575714
],
[
0.036315999925136566,
-0.0337119996547699,
0.01370299980044365
],
[
0.021922999992966652,
-0.023173000663518906,
-0.07083199918270111
],
[
-0.1812870055437088,
0.07138700038194656,
-0.026048000901937485
],
[
0.007499999832361937,
0.06774800270795822,
0.05180199816823006
],
[
0.13032500445842743,
-0.16204899549484253,
0.03435099869966507
],
[
-0.20274800062179565,
0.08412099629640579,
0.02876799926161766
],
[
0.01128700003027916,
-0.10523200035095215,
0.0025110000278800726
],
[
0.0009790000040084124,
-0.05442899838089943,
0.017014000564813614
]
] | null |
[
[
68.83621978759766,
1.3683775663375854,
-2.6333420276641846
],
[
1.3683775663375854,
65.1519546508789,
-3.0394301414489746
],
[
-2.6333420276641846,
-3.0394301414489746,
69.407470703125
]
] | true | null | null | -99.529579 | null | 0.113563 | 0.226669 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:31:48 |
7656891146513139474299339408473628694864286685879319111193303335410419145845118379596371286366744061067434363468621426454735865437818699411576010288533446
|
PO_7656891146513139474299339
| null | null | null |
[
"deepmd_set.000_764"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11493973946120236707324014923819652969792152698939778393206762799749675568747387769694311131305287175337510798367639389215140493962508287351152584865447293
|
CO_1149397394612023670732401
|
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 |
[
[
4.146299839019775,
0,
0
],
[
0,
4.146299839019775,
0
],
[
0,
0,
18.36779022216797
]
] |
[
[
1.1033899784088135,
2.730829954147339,
8.380169868469238
],
[
2.780440092086792,
3.16018009185791,
10.522899627685547
],
[
2.5944299697875977,
2.0384700298309326,
18.111000061035156
],
[
3.1235899925231934,
2.834399938583374,
6.201839923858643
],
[
0.5207099914550781,
0.010080000385642052,
18.340499877929688
],
[
0.5291299819946289,
2.0714399814605713,
1.8250499963760376
],
[
1.1256699562072754,
0.6272100210189819,
6.435689926147461
],
[
0.5687199831008911,
1.1171000003814697,
10.661999702453613
],
[
3.2370800971984863,
0.8706099987030029,
8.241209983825684
],
[
2.2538700103759766,
1.620129942893982,
4.182809829711914
],
[
0.3186100125312805,
3.9063398838043213,
3.9622700214385986
],
[
2.575860023498535,
3.8910200595855713,
2.0768299102783203
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7264997838068274792692553102758404781088588377971428570641565452649792837461275942643620503599477335307189920869308298508384009346340401691060898696746920
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.0015132418971766093,
0.5578793583399249,
0.16143760480102914
],
[
-0.056903257425496324,
0.19778791037043664,
-0.07954391592581941
],
[
0.035356275643873614,
-0.016707482136041327,
0.3168489001075965
],
[
0.8732784557217962,
0.7721249149026529,
1.2057694984073775
],
[
-0.006098859436935803,
0.05837312786858372,
-0.24226339175554712
],
[
-0.15244224940646786,
-0.7795653772337101,
0.28246171335959575
],
[
-0.13857386538390534,
0.03405555883948963,
-0.16218752714675683
],
[
0.2792035121926303,
-0.17480422744057394,
-0.2500681627321968
],
[
-0.4315788967447378,
-0.5878552741061355,
0.7136640548090449
],
[
0.009287835099389227,
-0.01796539723632963,
-1.7323306915422432
],
[
-0.08116956694385097,
-0.49772633727626325,
0.29815683015516614
],
[
-0.3318716128658331,
0.45440220251577773,
-0.5119439234726734
]
] | null |
[
[
-7.205543454494997,
2.791906787758133,
2.1007315061097502
],
[
2.791906787758133,
-8.169269512621248,
2.529105660076767
],
[
2.1007315061097502,
2.529105660076767,
2.9313345498555616
]
] | true | null | null | -41.956219 | null | 0.718258 | 1.732449 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:58:59 |
1291859770909025862496444087636107016878184902484804584926356068693972298152389547488080806755439685174455718201429289653331961605863335574114149827420546
|
PO_1291859770909025862496444
| null | null | null |
[
"data.024_set.000_54"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11496231552219725260963951517465387582638402929099114124993208983630986806289207600145309312184839129475686388957371471758189421808518841237094132126996844
|
CO_1149623155221972526096395
|
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 |
[
[
4.146299839019775,
0,
0
],
[
0,
4.146299839019775,
0
],
[
0,
0,
18.36779022216797
]
] |
[
[
1.1033899784088135,
2.730829954147339,
8.380169868469238
],
[
2.780440092086792,
3.16018009185791,
10.522899627685547
],
[
2.5944299697875977,
2.0384700298309326,
18.111000061035156
],
[
3.1235899925231934,
2.834399938583374,
6.201839923858643
],
[
0.5207099914550781,
0.010080000385642052,
18.340499877929688
],
[
0.5291299819946289,
2.0714399814605713,
1.8250499963760376
],
[
1.1256699562072754,
0.6272100210189819,
6.435689926147461
],
[
0.5687199831008911,
1.1171000003814697,
10.661999702453613
],
[
3.2370800971984863,
0.8706099987030029,
8.241209983825684
],
[
2.2538700103759766,
1.620129942893982,
4.182809829711914
],
[
0.3186100125312805,
3.9063398838043213,
3.9622700214385986
],
[
2.575860023498535,
3.8910200595855713,
2.0768299102783203
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7264997838068274792692553102758404781088588377971428570641565452649792837461275942643620503599477335307189920869308298508384009346340401691060898696746920
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.06855499744415283,
0.6722279787063599,
0.2931959927082062
],
[
-0.013992000371217728,
0.15014399588108063,
-0.022556999698281288
],
[
0.03474299982190132,
-0.02137400023639202,
0.30706000328063965
],
[
0.8871070146560669,
0.80035400390625,
1.4037129878997803
],
[
-0.007891000248491764,
0.021717999130487442,
-0.3590810000896454
],
[
-0.19426299631595612,
-0.9087049961090088,
0.21450699865818024
],
[
-0.14888699352741241,
0.09855499863624573,
-0.06829400360584259
],
[
0.34852999448776245,
-0.21731700003147125,
-0.17504499852657318
],
[
-0.4924750030040741,
-0.6404039859771729,
0.9127579927444458
],
[
0.09470000118017197,
0.04987800121307373,
-1.9619929790496826
],
[
-0.06527899950742722,
-0.5407500267028809,
0.1882990002632141
],
[
-0.37373700737953186,
0.5356720089912415,
-0.7325620055198669
]
] | null |
[
[
-0.8709120154380798,
2.6887364387512207,
2.478940486907959
],
[
2.6887364387512207,
-2.0388705730438232,
2.7384469509124756
],
[
2.478940486907959,
2.7384469509124756,
7.50762414932251
]
] | true | null | null | -35.433266 | null | 0.811242 | 1.96491 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:58:59 |
10653306598881991822215942788730914234862650692742530984946895030715924085408043999047986192834429054262928200447085025645860137126515999228384541568586731
|
PO_1065330659888199182221594
| null | null | null |
[
"data.024_set.000_54"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11496231552219725260963951517465387582638402929099114124993208983630986806289207600145309312184839129475686388957371471758189421808518841237094132126996844
|
CO_1149623155221972526096395
|
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 |
[
[
5.126431465148926,
0,
0
],
[
2.6971142292022705,
4.468846797943115,
0
],
[
-0.16123293340206146,
0.2207464873790741,
8.320086479187012
]
] |
[
[
1.261549949645996,
0.8100500106811523,
2.0752499103546143
],
[
2.477250099182129,
0.11337999999523163,
4.1574602127075195
],
[
1.2741299867630005,
2.34224009513855,
4.161019802093506
],
[
3.9126698970794678,
2.2333500385284424,
0.0014400000218302011
],
[
3.8356800079345703,
2.3455100059509277,
4.154009819030762
],
[
5.100840091705322,
3.149139881134033,
6.238490104675293
],
[
3.745699882507324,
0.9130499958992004,
6.237110137939453
],
[
2.6137099266052246,
3.0299699306488037,
2.0814199447631836
],
[
5.259570121765137,
4.465720176696777,
0.0032099999953061342
],
[
2.5292000770568848,
3.1416900157928467,
6.2365498542785645
],
[
7.821630001068115,
4.468629837036133,
0.00431999983265996
],
[
3.825129985809326,
0.8021799921989441,
2.078589916229248
],
[
5.174990177154541,
3.029550075531006,
2.073080062866211
],
[
-0.07948999851942062,
0.11124999821186066,
4.158249855041504
],
[
1.1844600439071655,
0.9065600037574768,
6.240009784698486
],
[
6.31348991394043,
2.457159996032715,
8.319860458374023
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12499604834468300023205990937328018553435748704330256172236752654620456224649058230433202403238693083135283618506699558075971738511454656892794598112372831
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.17420848966754604,
-0.3948699504915524,
0.08708563097186749
],
[
0.4714919816854015,
-0.25380442524430674,
-0.06435303117229159
],
[
0.010453677177974949,
0.18590792371884513,
-0.025976440436139673
],
[
0.12450560762165255,
-0.015172823674818555,
-0.22242635540122355
],
[
0.3147541241307228,
-0.023380201880648658,
0.27234163373382303
],
[
-0.43099694297060925,
-0.12818672133266734,
-0.06894173609123962
],
[
-0.09208630962257104,
0.04626980645680062,
0.03093402511583331
],
[
-0.2831681015208059,
0.37381353124206934,
-0.09940719002133704
],
[
0.19655900864402948,
0.11682696069963462,
-0.1070596085868684
],
[
-0.02593189193575963,
0.16372650932152952,
0.07936096637908595
],
[
0.28133357204495546,
-0.0862332144452631,
-0.16701742873190023
],
[
-0.2299076993680093,
-0.25610278202089704,
0.04871666529297
],
[
-0.22697303617618575,
0.407851446317481,
0.2724805413537693
],
[
0.1085127232551051,
-0.07835423323659965,
0.026229369198969003
],
[
-0.3870871497122814,
0.07646144335609419,
0.0767715365407264
],
[
0.3427479280361286,
-0.13474726920567578,
-0.13873760957056605
]
] | null |
[
[
195.29908584508337,
-6.396708002065944,
4.051410745557645
],
[
-6.396708002065944,
193.75976254919004,
-5.66373606262218
],
[
4.051410745557645,
-5.66373606262218,
213.24555744560374
]
] | true | null | null | -31.982637 | null | 0.342269 | 0.540468 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:23:49 |
2792743691136871402196729399014559230859851277906508547548570910886252557207277674888100393388525286935277315993174814431053655922172030650368472679842665
|
PO_2792743691136871402196729
| null | null | null |
[
"deepmd_set.000_301"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11502738772408363994183302881899150965008081560281692828981469416385655410938418216357211861356768042880352785533708383814202874784284292074945605588175873
|
CO_1150273877240836399418330
|
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 |
[
[
5.126431465148926,
0,
0
],
[
2.6971142292022705,
4.468846797943115,
0
],
[
-0.16123293340206146,
0.2207464873790741,
8.320086479187012
]
] |
[
[
1.261549949645996,
0.8100500106811523,
2.0752499103546143
],
[
2.477250099182129,
0.11337999999523163,
4.1574602127075195
],
[
1.2741299867630005,
2.34224009513855,
4.161019802093506
],
[
3.9126698970794678,
2.2333500385284424,
0.0014400000218302011
],
[
3.8356800079345703,
2.3455100059509277,
4.154009819030762
],
[
5.100840091705322,
3.149139881134033,
6.238490104675293
],
[
3.745699882507324,
0.9130499958992004,
6.237110137939453
],
[
2.6137099266052246,
3.0299699306488037,
2.0814199447631836
],
[
5.259570121765137,
4.465720176696777,
0.0032099999953061342
],
[
2.5292000770568848,
3.1416900157928467,
6.2365498542785645
],
[
7.821630001068115,
4.468629837036133,
0.00431999983265996
],
[
3.825129985809326,
0.8021799921989441,
2.078589916229248
],
[
5.174990177154541,
3.029550075531006,
2.073080062866211
],
[
-0.07948999851942062,
0.11124999821186066,
4.158249855041504
],
[
1.1844600439071655,
0.9065600037574768,
6.240009784698486
],
[
6.31348991394043,
2.457159996032715,
8.319860458374023
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12499604834468300023205990937328018553435748704330256172236752654620456224649058230433202403238693083135283618506699558075971738511454656892794598112372831
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.2065410017967224,
-0.389382004737854,
0.08758500218391418
],
[
0.5045400261878967,
-0.2588590085506439,
-0.06297300010919571
],
[
0.04185499995946884,
0.1784210056066513,
-0.024342000484466553
],
[
0.15550899505615234,
-0.023923000320792198,
-0.22195400297641754
],
[
0.34596800804138184,
-0.03202600032091141,
0.27490898966789246
],
[
-0.4619230031967163,
-0.12182199954986572,
-0.07154499739408493
],
[
-0.12399400025606155,
0.052997998893260956,
0.029214000329375267
],
[
-0.312610000371933,
0.382189005613327,
-0.10135100036859512
],
[
0.22774499654769897,
0.11250899732112885,
-0.10752200335264206
],
[
-0.05385600030422211,
0.17144300043582916,
0.07778699696063995
],
[
0.3107469975948334,
-0.09342899918556213,
-0.1656010001897812
],
[
-0.26255500316619873,
-0.24927499890327454,
0.047091998159885406
],
[
-0.2579050064086914,
0.4159280061721802,
0.27089598774909973
],
[
0.13828299939632416,
-0.08504000306129456,
0.029570000246167183
],
[
-0.41963401436805725,
0.08395899832248688,
0.07630699872970581
],
[
0.3743700087070465,
-0.1436849981546402,
-0.1380710005760193
]
] | null |
[
[
215.819580078125,
-6.512807846069336,
3.883596658706665
],
[
-6.512807846069336,
214.17123413085938,
-5.418561935424805
],
[
3.883596658706665,
-5.418561935424805,
234.1359405517578
]
] | true | null | null | -15.197088 | null | 0.364327 | 0.570556 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:23:49 |
2981006449586845645937806011534011377101392395537279538747584472427368501065423925237682910424387557443412685133759363278042291320506019111517206855776769
|
PO_2981006449586845645937806
| null | null | null |
[
"deepmd_set.000_301"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11502738772408363994183302881899150965008081560281692828981469416385655410938418216357211861356768042880352785533708383814202874784284292074945605588175873
|
CO_1150273877240836399418330
|
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 |
[
[
7.154399871826172,
0,
0
],
[
0,
7.154399871826172,
0
],
[
0,
0,
7.154399871826172
]
] |
[
[
5.364630222320557,
1.787559986114502,
3.5751800537109375
],
[
7.153830051422119,
5.356150150299072,
5.372439861297607
],
[
5.36007022857666,
3.5721499919891357,
1.7942099571228027
],
[
3.5803799629211426,
1.7894599437713623,
5.357880115509033
],
[
5.371870040893555,
5.36529016494751,
0.0007900000200606883
],
[
0.002139999996870756,
0.0007600000244565308,
3.5799500942230225
],
[
1.7998499870300293,
5.372700214385986,
7.149789810180664
],
[
1.791640043258667,
1.7878899574279785,
0.009410000406205654
],
[
0.000699999975040555,
0.004310000222176313,
7.152430057525635
],
[
1.786810040473938,
3.5745298862457275,
5.3607401847839355
],
[
3.5683600902557373,
5.3657097816467285,
5.3658599853515625
],
[
5.367800235748291,
7.1539201736450195,
5.367650032043457
],
[
3.5773799419403076,
7.151810169219971,
7.14946985244751
],
[
5.360360145568848,
3.5859999656677246,
5.372819900512695
],
[
7.152969837188721,
5.370389938354492,
1.798140048980713
],
[
1.7854100465774536,
0.0002899999963119626,
1.7872200012207031
],
[
3.5728299617767334,
5.3685197830200195,
1.789039969444275
],
[
5.368100166320801,
5.37067985534668,
3.5769999027252197
],
[
7.1466898918151855,
3.573280096054077,
0.008340000174939632
],
[
3.5742599964141846,
0.014279999770224094,
3.5764100551605225
],
[
5.369259834289551,
1.7901400327682495,
7.149829864501953
],
[
3.5755600929260254,
3.5708699226379395,
7.1526899337768555
],
[
3.577430009841919,
1.7912800312042236,
1.7856199741363525
],
[
3.5760600566864014,
3.5695700645446777,
3.573580026626587
],
[
7.154220104217529,
1.788409948348999,
5.358950138092041
],
[
1.7994400262832642,
5.358689785003662,
3.5675199031829834
],
[
1.785539984703064,
7.1518402099609375,
5.358119964599609
],
[
7.151360034942627,
3.5732200145721436,
3.587980031967163
],
[
0.004519999958574772,
1.7891900539398193,
1.7913999557495117
],
[
5.364150047302246,
7.147049903869629,
1.785770058631897
],
[
1.7945400476455688,
1.7899800539016724,
3.5802600383758545
],
[
1.7866400480270386,
3.5844500064849854,
1.7883100509643555
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12013452316901441804269845432069218829364364254980003175633081202161432242001586373575927377674522474725840774674894155031129601332768991156982765000219665
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.19307784750977675,
-0.036874576315391185,
0.02847334665983313
],
[
0.2551285762291782,
0.31145797143838505,
-0.20501220705530046
],
[
0.18753757367131757,
0.2875244622981664,
-0.10063770296444624
],
[
-0.0938028344967891,
-0.04732951748892828,
0.4972343397310962
],
[
-0.3011434546836191,
-0.02069812159124332,
0.15832874000050903
],
[
-0.00292632623058594,
-0.12258965236620692,
-0.021329894701858032
],
[
-0.6289628608985812,
-0.3537129986070501,
0.17170459777083633
],
[
-0.11020240208781232,
0.03845694708138102,
-0.5594009199120075
],
[
0.08894981641612744,
-0.14251227515898757,
0.021193104512586467
],
[
-0.008763823113295184,
-0.008675541194228762,
0.44180799082983313
],
[
0.41190881897558235,
0.021232664154947834,
-0.26066726279315156
],
[
-0.08855074126205599,
-0.12475000046251036,
-0.11167087353169672
],
[
0.11331323832694472,
0.2713620526955278,
0.04599781071878903
],
[
-0.02000920377312041,
-0.23747209929697002,
-0.3105977267794764
],
[
0.10795682973848567,
-0.26447664558688516,
-0.3410933806695508
],
[
0.09331021790306102,
0.023504213978460614,
0.07599154932064824
],
[
0.368231697347517,
-0.07264385322539606,
-0.06693118631439636
],
[
-0.3230409253226936,
-0.12735912526638052,
0.1611636502392493
],
[
0.47592528291036135,
0.16189627608376045,
-0.10387770132267188
],
[
0.18809849598040287,
-0.591225836986457,
-0.055142780132268775
],
[
-0.1215472555436643,
-0.17522837626220078,
0.16285634356332288
],
[
0.0035623591270593277,
0.247481721919701,
0.048839766539306606
],
[
0.03313059904838739,
-0.24129722555803426,
-0.11278810097841081
],
[
0.22831195278096147,
0.3801497517408129,
0.13480254365217748
],
[
0.038669087229444545,
0.06590622075879775,
0.3717064814088194
],
[
-0.39907255148923515,
0.27438500451308195,
0.40477915435244544
],
[
-0.020817213902787256,
0.10950708752239907,
0.20187185848950806
],
[
-0.0171345628645328,
0.1757626973937783,
-0.4025714687186561
],
[
-0.21217738061258368,
-0.04038960427496102,
0.11086200669155355
],
[
0.007521584218892723,
0.39572815973381054,
0.01176050520983775
],
[
-0.31375040663392584,
0.02236174695683346,
-0.29864170020712755
],
[
-0.13271902857846488,
-0.1794714763978026,
-0.09904287733373825
]
] | null |
[
[
476.8508702286372,
0.02150031571045976,
-0.02576185991349429
],
[
0.02150031571045976,
476.8273496415329,
0.014238069062398774
],
[
-0.02576185991349429,
0.014238069062398774,
476.8396525391248
]
] | true | null | null | -47.25401 | null | 0.374703 | 0.741748 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:21:13 |
1381071548302927099945134976851409743021139281083006635737995216974379491806606247479156595855695812991029716169569022017437308539116547263870207381407904
|
PO_1381071548302927099945134
| null | null | null |
[
"deepmd_set.000_204"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11523653000503711196953025551214095968341676184100112775220106091525854883682203510082482273656208876102196449484045624721637346746255469336353828838982943
|
CO_1152365300050371119695302
|
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 |
[
[
7.154399871826172,
0,
0
],
[
0,
7.154399871826172,
0
],
[
0,
0,
7.154399871826172
]
] |
[
[
5.364630222320557,
1.787559986114502,
3.5751800537109375
],
[
7.153830051422119,
5.356150150299072,
5.372439861297607
],
[
5.36007022857666,
3.5721499919891357,
1.7942099571228027
],
[
3.5803799629211426,
1.7894599437713623,
5.357880115509033
],
[
5.371870040893555,
5.36529016494751,
0.0007900000200606883
],
[
0.002139999996870756,
0.0007600000244565308,
3.5799500942230225
],
[
1.7998499870300293,
5.372700214385986,
7.149789810180664
],
[
1.791640043258667,
1.7878899574279785,
0.009410000406205654
],
[
0.000699999975040555,
0.004310000222176313,
7.152430057525635
],
[
1.786810040473938,
3.5745298862457275,
5.3607401847839355
],
[
3.5683600902557373,
5.3657097816467285,
5.3658599853515625
],
[
5.367800235748291,
7.1539201736450195,
5.367650032043457
],
[
3.5773799419403076,
7.151810169219971,
7.14946985244751
],
[
5.360360145568848,
3.5859999656677246,
5.372819900512695
],
[
7.152969837188721,
5.370389938354492,
1.798140048980713
],
[
1.7854100465774536,
0.0002899999963119626,
1.7872200012207031
],
[
3.5728299617767334,
5.3685197830200195,
1.789039969444275
],
[
5.368100166320801,
5.37067985534668,
3.5769999027252197
],
[
7.1466898918151855,
3.573280096054077,
0.008340000174939632
],
[
3.5742599964141846,
0.014279999770224094,
3.5764100551605225
],
[
5.369259834289551,
1.7901400327682495,
7.149829864501953
],
[
3.5755600929260254,
3.5708699226379395,
7.1526899337768555
],
[
3.577430009841919,
1.7912800312042236,
1.7856199741363525
],
[
3.5760600566864014,
3.5695700645446777,
3.573580026626587
],
[
7.154220104217529,
1.788409948348999,
5.358950138092041
],
[
1.7994400262832642,
5.358689785003662,
3.5675199031829834
],
[
1.785539984703064,
7.1518402099609375,
5.358119964599609
],
[
7.151360034942627,
3.5732200145721436,
3.587980031967163
],
[
0.004519999958574772,
1.7891900539398193,
1.7913999557495117
],
[
5.364150047302246,
7.147049903869629,
1.785770058631897
],
[
1.7945400476455688,
1.7899800539016724,
3.5802600383758545
],
[
1.7866400480270386,
3.5844500064849854,
1.7883100509643555
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12013452316901441804269845432069218829364364254980003175633081202161432242001586373575927377674522474725840774674894155031129601332768991156982765000219665
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.19009000062942505,
-0.03993099927902222,
0.03168100118637085
],
[
0.26099899411201477,
0.31284099817276,
-0.21133999526500702
],
[
0.19012700021266937,
0.2940959930419922,
-0.10560200363397598
],
[
-0.0944959968328476,
-0.04740599915385246,
0.5003229975700378
],
[
-0.3093920052051544,
-0.021432999521493912,
0.15935400128364563
],
[
-0.001614999957382679,
-0.12076099961996078,
-0.020066000521183014
],
[
-0.6353219747543335,
-0.35475999116897583,
0.178615003824234
],
[
-0.11324799805879593,
0.0344109982252121,
-0.5638859868049622
],
[
0.08917099982500076,
-0.14107699692249298,
0.019776999950408936
],
[
-0.005609000101685524,
-0.0064039998687803745,
0.44400298595428467
],
[
0.41377198696136475,
0.020854000002145767,
-0.2616879940032959
],
[
-0.0860389992594719,
-0.1312830001115799,
-0.11038299649953842
],
[
0.11316800117492676,
0.27636900544166565,
0.0455549992620945
],
[
-0.017883000895380974,
-0.23830899596214294,
-0.3141320049762726
],
[
0.1107959970831871,
-0.26584699749946594,
-0.3460409939289093
],
[
0.09498599916696548,
0.018761999905109406,
0.0797789990901947
],
[
0.3701089918613434,
-0.0741880014538765,
-0.06818699836730957
],
[
-0.3306640088558197,
-0.12727700173854828,
0.16152000427246094
],
[
0.47804200649261475,
0.15974800288677216,
-0.11053700000047684
],
[
0.18792100250720978,
-0.5890709757804871,
-0.053036000579595566
],
[
-0.123430997133255,
-0.1757420003414154,
0.16522599756717682
],
[
0.00838099978864193,
0.2501940131187439,
0.05113999918103218
],
[
0.030432000756263733,
-0.2436089962720871,
-0.10894600301980972
],
[
0.23053699731826782,
0.372981995344162,
0.13621999323368073
],
[
0.03663000091910362,
0.07206600159406662,
0.37244901061058044
],
[
-0.40269601345062256,
0.2750470042228699,
0.40929800271987915
],
[
-0.02143999934196472,
0.11078699678182602,
0.20372000336647034
],
[
-0.016916999593377113,
0.17596299946308136,
-0.40849700570106506
],
[
-0.21371999382972717,
-0.0432949997484684,
0.11521899700164795
],
[
0.011024000123143196,
0.39976799488067627,
0.010556000284850597
],
[
-0.3142879903316498,
0.026778999716043472,
-0.3059850037097931
],
[
-0.1294119954109192,
-0.18026399612426758,
-0.09614100307226181
]
] | null |
[
[
519.8233642578125,
0.021325090900063515,
-0.0256495364010334
],
[
0.021325090900063515,
519.8003540039062,
0.0142647260800004
],
[
-0.0256495364010334,
0.0142647260800004,
519.8116455078125
]
] | true | null | null | -12.031041 | null | 0.37761 | 0.749261 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:21:13 |
13307861487583589753530859916757050001754414658878167948143152579003209238526244764524441168644065950708461021320649327229837922869653564513906527462541755
|
PO_1330786148758358975353085
| null | null | null |
[
"deepmd_set.000_204"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11523653000503711196953025551214095968341676184100112775220106091525854883682203510082482273656208876102196449484045624721637346746255469336353828838982943
|
CO_1152365300050371119695302
|
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 |
[
[
5.670706272125244,
0,
0
],
[
-0.08891423791646957,
4.185479164123535,
0
],
[
0.5264708399772644,
-0.11973061412572861,
18.43117904663086
]
] |
[
[
0.3220199942588806,
3.5117499828338623,
2.366960048675537
],
[
6.0894598960876465,
3.4544599056243896,
17.726900100708008
],
[
3.8351099491119385,
2.1820900440216064,
9.668950080871582
],
[
4.882750034332275,
2.202320098876953,
7.006619930267334
],
[
1.7558200359344482,
1.4958300590515137,
0.7523000240325928
],
[
3.1998400688171387,
3.995229959487915,
6.299759864807129
],
[
1.1889899969100952,
1.9567699432373047,
11.24269962310791
],
[
5.078999996185303,
4.078440189361572,
11.164600372314453
],
[
2.0175399780273438,
4.0943098068237305,
9.79440975189209
],
[
1.9384000301361084,
1.957419991493225,
7.638329982757568
],
[
1.7877000570297241,
2.252969980239868,
4.5253801345825195
],
[
2.948590040206909,
3.1067399978637695,
17.26140022277832
],
[
4.476309776306152,
1.4012800455093384,
4.135049819946289
],
[
3.1982100009918213,
3.721410036087036,
2.3003199100494385
],
[
0.6884700059890747,
0.18980999290943146,
6.185569763183594
],
[
4.481860160827637,
1.4818999767303467,
0.8999199867248535
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9818200029188152000652794114204549122244502890545125940734988208329965495689471639284063797488510678448987808747474077308442253116703354018449985772642019
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.35971208081067646,
0.13441107416034034,
0.46209466496816687
],
[
-1.0579884332133922,
0.10453488644951532,
0.5750554727435622
],
[
0.5944694754553607,
-0.7990013845416258,
0.08774511220798353
],
[
-0.00853639132041168,
-0.6685785424168809,
0.6158929754567739
],
[
-0.5585012208419412,
-0.46956153651165455,
0.4154326974025838
],
[
0.4986982450568036,
1.2149397933076573,
-0.6444126797092113
],
[
-0.20011790690438958,
0.3583053940879493,
-0.27061004112945825
],
[
-0.1379788887880161,
0.04511292232592221,
-0.49693948741068295
],
[
-0.19838229335097896,
0.4352516586257748,
-0.48240016939902197
],
[
0.3847985769741211,
0.5808563591898056,
1.0592460140443385
],
[
-0.13731252409088615,
0.02246004820771183,
-0.5500802213685578
],
[
1.173221022212768,
0.32805404896329904,
0.2699935108755641
],
[
0.15671409513047121,
0.05734339558217094,
-0.1114426098159075
],
[
-0.6055997666716989,
-0.5346371816105349,
0.7192925773049516
],
[
-0.8937911388604972,
-1.104516475390635,
-1.2186477011503511
],
[
0.6305970837840663,
0.29502553863986475,
-0.43021707518385155
]
] | null |
[
[
-8.214014145192468,
-1.6117481019589404,
-0.49493478298224386
],
[
-1.6117481019589404,
-9.054871164755745,
0.526936806240319
],
[
-0.49493478298224386,
0.526936806240319,
-14.007761378397667
]
] | true | null | null | -53.608315 | null | 0.922822 | 1.871876 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:24:42 |
8001957494396726958204661592644837488724412598800253816352514065986149787603143189079160871040611470039281222886275510390970748065813140174903843626258008
|
PO_8001957494396726958204661
| null | null | null |
[
"data.035_set.000_57"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11528731503590463712193480406595123090840354101272494912556795856941276915519190425491293110654492517382620984355851350166060168610120034334841388032943478
|
CO_1152873150359046371219348
|
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 |
[
[
5.670706272125244,
0,
0
],
[
-0.08891423791646957,
4.185479164123535,
0
],
[
0.5264708399772644,
-0.11973061412572861,
18.43117904663086
]
] |
[
[
0.3220199942588806,
3.5117499828338623,
2.366960048675537
],
[
6.0894598960876465,
3.4544599056243896,
17.726900100708008
],
[
3.8351099491119385,
2.1820900440216064,
9.668950080871582
],
[
4.882750034332275,
2.202320098876953,
7.006619930267334
],
[
1.7558200359344482,
1.4958300590515137,
0.7523000240325928
],
[
3.1998400688171387,
3.995229959487915,
6.299759864807129
],
[
1.1889899969100952,
1.9567699432373047,
11.24269962310791
],
[
5.078999996185303,
4.078440189361572,
11.164600372314453
],
[
2.0175399780273438,
4.0943098068237305,
9.79440975189209
],
[
1.9384000301361084,
1.957419991493225,
7.638329982757568
],
[
1.7877000570297241,
2.252969980239868,
4.5253801345825195
],
[
2.948590040206909,
3.1067399978637695,
17.26140022277832
],
[
4.476309776306152,
1.4012800455093384,
4.135049819946289
],
[
3.1982100009918213,
3.721410036087036,
2.3003199100494385
],
[
0.6884700059890747,
0.18980999290943146,
6.185569763183594
],
[
4.481860160827637,
1.4818999767303467,
0.8999199867248535
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9818200029188152000652794114204549122244502890545125940734988208329965495689471639284063797488510678448987808747474077308442253116703354018449985772642019
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.2583619952201843,
0.12492900341749191,
0.27810999751091003
],
[
-1.0326039791107178,
0.07556100189685822,
0.5870710015296936
],
[
0.5329729914665222,
-0.8660659790039062,
0.35997599363327026
],
[
-0.040911998599767685,
-0.7547510266304016,
0.529000997543335
],
[
-0.671642005443573,
-0.5041559934616089,
0.23752200603485107
],
[
0.5193849802017212,
1.3264319896697998,
-0.7005000114440918
],
[
-0.2552720010280609,
0.38556501269340515,
-0.23237000405788422
],
[
-0.13329200446605682,
0.06811799854040146,
-0.40177199244499207
],
[
-0.10433299839496613,
0.4461590051651001,
-0.2908399999141693
],
[
0.46233901381492615,
0.6624060273170471,
1.0336450338363647
],
[
-0.19592100381851196,
0.009920000098645687,
-0.3528650104999542
],
[
1.280938982963562,
0.36426201462745667,
0.24840199947357178
],
[
0.2458070069551468,
0.1263909935951233,
-0.21183200180530548
],
[
-0.6135979890823364,
-0.6759510040283203,
0.6101679801940918
],
[
-0.9329519867897034,
-1.1343580484390259,
-1.2356059551239014
],
[
0.6807230114936829,
0.34553900361061096,
-0.45810699462890625
]
] | null |
[
[
-1.5009676218032837,
-1.2609715461730957,
-0.8173292875289917
],
[
-1.2609715461730957,
-0.6459534764289856,
0.9649561047554016
],
[
-0.8173292875289917,
0.9649561047554016,
-8.343598365783691
]
] | true | null | null | -45.620583 | null | 0.929159 | 1.919346 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:24:42 |
9236991196383617990051436372493478573186942392713583140485785715988708067591143772914821731813460351855615929068417584366551980204050788533019422206090962
|
PO_9236991196383617990051436
| null | null | null |
[
"data.035_set.000_57"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11528731503590463712193480406595123090840354101272494912556795856941276915519190425491293110654492517382620984355851350166060168610120034334841388032943478
|
CO_1152873150359046371219348
|
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 |
[
[
6.705986499786377,
0,
0
],
[
3.240065813064575,
5.618607044219971,
0
],
[
0.2761816084384918,
0.21597625315189362,
10.798389434814453
]
] |
[
[
7.412469863891602,
3.7835700511932373,
1.1842399835586548
],
[
5.318940162658691,
3.768670082092285,
9.759819984436035
],
[
5.506010055541992,
2.81742000579834,
3.54761004447937
],
[
3.691190004348755,
3.055150032043457,
7.4913201332092285
],
[
7.958469867706299,
2.891969919204712,
9.735679626464844
],
[
3.809420108795166,
4.83480978012085,
5.041490077972412
],
[
5.934869766235352,
5.455729961395264,
7.193570137023926
],
[
2.606100082397461,
0.5389000177383423,
4.185989856719971
],
[
1.316249966621399,
1.695639967918396,
5.9205498695373535
],
[
4.78085994720459,
1.5276700258255005,
0.4418100118637085
],
[
5.703489780426025,
0.2533299922943115,
2.438270092010498
],
[
4.596469879150391,
1.68818998336792,
5.660560131072998
],
[
8.063909530639648,
4.159629821777344,
4.380589962005615
],
[
5.505690097808838,
5.171750068664551,
1.7758899927139282
],
[
6.218939781188965,
0.8636500239372253,
7.756999969482422
],
[
3.4239699840545654,
0.43661999702453613,
9.865830421447754
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2789098701416226765026937624052033840263809256649478825242116337847487310862481800625402582590386105669371281836594843965245676742437432313390781911095167
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
2.0036783602902,
-1.0134889956473785,
0.7134039469948986
],
[
-0.3646406203055111,
0.6192987890075173,
-1.4830290197813067
],
[
0.588292757224122,
0.7925836396178698,
-0.9014118391589411
],
[
-0.9026242366784529,
1.5676632417236365,
2.090433001265631
],
[
0.6526977880795812,
-0.9858749257157149,
-1.6064350993413437
],
[
-0.7148888730528032,
-1.1775798093226169,
0.35875369059134865
],
[
0.30533412709102314,
-0.6560580181661465,
0.8573946686739761
],
[
2.351449416113101,
-0.6053791095629196,
-2.0368220342592194
],
[
-1.5113731915212119,
2.80088223535419,
1.4688981591698191
],
[
0.4981554584347431,
0.4685425672259732,
0.7252068755525652
],
[
0.6324340135746781,
-0.4929780434451776,
1.0629140850711172
],
[
0.7782474257369488,
-1.8704523190485236,
-0.7661573821371971
],
[
-0.7880352807149104,
-0.655656047716183,
0.09078619476758171
],
[
-2.4290883624960986,
1.2403606197822752,
0.25734064835970843
],
[
-0.20573877272456775,
0.030515358579658397,
0.3689051904878939
],
[
-0.8938989361672391,
-0.06237924227110744,
-1.200182300701167
]
] | null |
[
[
-9.112792426498544,
-2.6986336661856707,
-4.495058334993295
],
[
-2.6986336661856707,
-6.8520493288626,
4.218164280368641
],
[
-4.495058334993295,
4.218164280368641,
-4.664125263484192
]
] | true | null | null | -49.942827 | null | 1.844003 | 3.505261 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:23:29 |
11073020290846867124805528834882622812925621163217820188539630108547914389736005589680400228657163452997220336184326785353253086896705239937450599698708946
|
PO_1107302029084686712480552
| null | null | null |
[
"data.010_set.000_45"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11530886612232063429145154055838760507021828651627963267455834093562280056110026348242705319312931995655096202084861491340491687350847962914250619648918367
|
CO_1153088661223206342914515
|
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 |
[
[
6.705986499786377,
0,
0
],
[
3.240065813064575,
5.618607044219971,
0
],
[
0.2761816084384918,
0.21597625315189362,
10.798389434814453
]
] |
[
[
7.412469863891602,
3.7835700511932373,
1.1842399835586548
],
[
5.318940162658691,
3.768670082092285,
9.759819984436035
],
[
5.506010055541992,
2.81742000579834,
3.54761004447937
],
[
3.691190004348755,
3.055150032043457,
7.4913201332092285
],
[
7.958469867706299,
2.891969919204712,
9.735679626464844
],
[
3.809420108795166,
4.83480978012085,
5.041490077972412
],
[
5.934869766235352,
5.455729961395264,
7.193570137023926
],
[
2.606100082397461,
0.5389000177383423,
4.185989856719971
],
[
1.316249966621399,
1.695639967918396,
5.9205498695373535
],
[
4.78085994720459,
1.5276700258255005,
0.4418100118637085
],
[
5.703489780426025,
0.2533299922943115,
2.438270092010498
],
[
4.596469879150391,
1.68818998336792,
5.660560131072998
],
[
8.063909530639648,
4.159629821777344,
4.380589962005615
],
[
5.505690097808838,
5.171750068664551,
1.7758899927139282
],
[
6.218939781188965,
0.8636500239372253,
7.756999969482422
],
[
3.4239699840545654,
0.43661999702453613,
9.865830421447754
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2789098701416226765026937624052033840263809256649478825242116337847487310862481800625402582590386105669371281836594843965245676742437432313390781911095167
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
1.821118950843811,
-0.8563820123672485,
0.6735519766807556
],
[
-0.15755100548267365,
0.6661930084228516,
-1.4325790405273438
],
[
0.683791995048523,
0.9702159762382507,
-1.0391490459442139
],
[
-0.9013929963111877,
1.4944000244140625,
2.1650290489196777
],
[
0.5501350164413452,
-1.0246540307998657,
-1.615517020225525
],
[
-0.6524919867515564,
-1.1944940090179443,
0.44783100485801697
],
[
0.12625400722026825,
-0.5034229755401611,
0.826528012752533
],
[
2.462754011154175,
-0.788112998008728,
-1.9550000429153442
],
[
-1.4451489448547363,
2.774822950363159,
1.4635119438171387
],
[
0.5833650231361389,
0.4213919937610626,
0.8087239861488342
],
[
0.5499770045280457,
-0.5840240120887756,
1.1447659730911255
],
[
0.6970070004463196,
-1.9699170589447021,
-0.7652199864387512
],
[
-0.9156659841537476,
-0.5659809708595276,
-0.05166599899530411
],
[
-2.350620985031128,
1.2108310461044312,
0.1718199998140335
],
[
-0.1764560043811798,
0.09450100362300873,
0.33194199204444885
],
[
-0.875074028968811,
-0.14536799490451813,
-1.1745740175247192
]
] | null |
[
[
-2.743298292160034,
-3.047905445098877,
-4.410645961761475
],
[
-3.047905445098877,
-0.35697829723358154,
4.303455829620361
],
[
-4.410645961761475,
4.303455829620361,
1.8384511470794678
]
] | true | null | null | -41.699104 | null | 1.841004 | 3.453978 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:23:29 |
1996100372247025966758791361289886398893115001313469652956272783643811501444932861019796718658209502800465421582271967067864200835335699722851717997835073
|
PO_1996100372247025966758791
| null | null | null |
[
"data.010_set.000_45"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11530886612232063429145154055838760507021828651627963267455834093562280056110026348242705319312931995655096202084861491340491687350847962914250619648918367
|
CO_1153088661223206342914515
|
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 |
[
[
8.780377388000488,
0,
0
],
[
0.16195186972618103,
8.762092590332031,
0
],
[
-0.05466584116220474,
-0.2329382598400116,
8.86141586303711
]
] |
[
[
6.262450218200684,
3.0795600414276123,
0.8981000185012817
],
[
0.24438999593257904,
7.127510070800781,
0.6424199938774109
],
[
7.4798102378845215,
5.545519828796387,
2.5374999046325684
],
[
3.5336201190948486,
7.713799953460693,
8.495109558105469
],
[
2.7168099880218506,
5.228569984436035,
2.559880018234253
],
[
4.803440093994141,
6.000909805297852,
6.967619895935059
],
[
0.5948299765586853,
0.9927200078964233,
0.9805899858474731
],
[
3.1193199157714844,
4.129270076751709,
5.393710136413574
],
[
4.319300174713135,
0.8136900067329407,
3.2158401012420654
],
[
4.797689914703369,
3.378619909286499,
7.560490131378174
],
[
0.6100000143051147,
-0.05496000126004219,
6.720799922943115
],
[
0.8988900184631348,
2.9108901023864746,
7.219880104064941
],
[
7.044769763946533,
5.892690181732178,
4.992680072784424
],
[
2.2439401149749756,
2.419879913330078,
3.2857699394226074
],
[
7.268350124359131,
4.881750106811523,
7.928750038146973
],
[
0.6045299768447876,
3.9775500297546387,
0.7275400161743164
],
[
0.8028200268745422,
5.837230205535889,
6.841919898986816
],
[
5.1465301513671875,
6.836470127105713,
3.3625199794769287
],
[
2.559149980545044,
7.196829795837402,
5.3296799659729
],
[
7.569389820098877,
3.0375900268554688,
5.7398600578308105
],
[
3.181119918823242,
1.6031800508499146,
6.532589912414551
],
[
5.364349842071533,
1.812000036239624,
5.262430191040039
],
[
7.203080177307129,
1.1073499917984009,
7.818550109863281
],
[
6.925159931182861,
8.466509819030762,
5.355370044708252
],
[
3.248379945755005,
1.716920018196106,
0.7065600156784058
],
[
6.590129852294922,
8.531959533691406,
1.938249945640564
],
[
2.884819984436035,
5.11152982711792,
0.3374899923801422
],
[
7.286550045013428,
1.8854000568389893,
3.27101993560791
],
[
6.203139781951904,
7.431839942932129,
8.489700317382812
],
[
0.15616999566555023,
7.994369983673096,
3.681730031967163
],
[
2.4957900047302246,
8.185799598693848,
2.6933000087738037
],
[
0.6693699955940247,
4.445040225982666,
4.264100074768066
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13011241795315967630471720123435066096577894781208463499136439567610425042572126072218054498672378078651976231313879962119108057914709173015617467971643222
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.41269314406828883,
-0.00534098026482065,
0.6570576165969984
],
[
-0.16691466567150842,
-0.45812491166415203,
-0.117294389367155
],
[
0.53446584795649,
-0.6824762316243353,
-2.1746685425676677
],
[
-1.0540740261072532,
0.504714514985659,
0.441555765295036
],
[
-0.26579068611187184,
0.7109864093043841,
8.144134229944148
],
[
-0.9248217444752735,
-1.0404437547068095,
-2.0712463365782945
],
[
-0.29396637758538274,
0.5280746040227231,
0.052389607930503186
],
[
0.429386826606289,
0.5467893292677898,
-0.06685219830425426
],
[
1.110530619123028,
0.5624556505163378,
-1.013519394976662
],
[
0.29465586481577116,
0.31191524236896234,
0.5283085864513787
],
[
0.31394545633131754,
0.08707148251082569,
0.015157071156251228
],
[
0.9157679609691586,
-0.5729989136815764,
-0.7403516775249674
],
[
0.09039717554607085,
-1.1862959001994013,
2.4747421327059067
],
[
-0.6242587008443208,
0.36055987605980755,
-0.1113586299522678
],
[
-0.12078838136635084,
-0.23389586947323993,
0.21111709443762813
],
[
-1.6638406500153549,
-0.0745868812379547,
2.081463591760332
],
[
-0.07306567778288192,
0.08692941723815381,
0.24475264012397296
],
[
-1.5001833659724486,
-0.5942005833940599,
0.21304230573446345
],
[
0.6970560470367301,
-0.1266145363180416,
-0.26660519808361904
],
[
0.14392610204171608,
0.9273047231642166,
-0.34149979846143447
],
[
-1.9387984421331248,
-1.6208274690500146,
0.7283806977175271
],
[
-0.23495013420079636,
1.6253837927233714,
0.595423746980837
],
[
-0.07710425673190163,
0.17998591216731605,
0.31293779113483655
],
[
0.4053323475127307,
-0.5572372499034379,
0.7335993241322989
],
[
0.3002824123356745,
0.26484880071588557,
-0.37017658732580677
],
[
1.1816351709079953,
0.43733053493903645,
0.5093831731370568
],
[
1.9489821275301393,
0.38702929044756773,
-8.38845112842213
],
[
0.6139154712428005,
0.7223724796735365,
-0.3600211203171101
],
[
1.2119099082495688,
0.3494899823502211,
-0.6569158225058118
],
[
-0.6080856052168329,
-0.19007940097815806,
0.22428167737662705
],
[
-0.5145060377803999,
-1.3220448590014597,
-1.306410610432665
],
[
-0.5437326834714886,
0.07192551208017882,
-0.18235341614939
]
] | null |
[
[
-4.914606703638416,
3.5789300534530346,
-2.078246253735246
],
[
3.5789300534530346,
-16.309123094577483,
10.444089015485279
],
[
-2.078246253735246,
10.444089015485279,
6.222022954272571
]
] | true | null | null | -110.136264 | null | 1.649891 | 8.620582 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:35:40 |
12416771363871926642649801060745075519756784773177291034970342684713664246278307573648060873531581476096771128027412897571102909961720904662021979881243671
|
PO_1241677136387192664264980
| null | null | null |
[
"data.001_set.000_14"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11534875036955372977308693979910309472197520703346202274087503965849482078222973593897079949194515443507694730069106735125207897601362890489653175433166474
|
CO_1153487503695537297730869
|
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 |
[
[
8.780377388000488,
0,
0
],
[
0.16195186972618103,
8.762092590332031,
0
],
[
-0.05466584116220474,
-0.2329382598400116,
8.86141586303711
]
] |
[
[
6.262450218200684,
3.0795600414276123,
0.8981000185012817
],
[
0.24438999593257904,
7.127510070800781,
0.6424199938774109
],
[
7.4798102378845215,
5.545519828796387,
2.5374999046325684
],
[
3.5336201190948486,
7.713799953460693,
8.495109558105469
],
[
2.7168099880218506,
5.228569984436035,
2.559880018234253
],
[
4.803440093994141,
6.000909805297852,
6.967619895935059
],
[
0.5948299765586853,
0.9927200078964233,
0.9805899858474731
],
[
3.1193199157714844,
4.129270076751709,
5.393710136413574
],
[
4.319300174713135,
0.8136900067329407,
3.2158401012420654
],
[
4.797689914703369,
3.378619909286499,
7.560490131378174
],
[
0.6100000143051147,
-0.05496000126004219,
6.720799922943115
],
[
0.8988900184631348,
2.9108901023864746,
7.219880104064941
],
[
7.044769763946533,
5.892690181732178,
4.992680072784424
],
[
2.2439401149749756,
2.419879913330078,
3.2857699394226074
],
[
7.268350124359131,
4.881750106811523,
7.928750038146973
],
[
0.6045299768447876,
3.9775500297546387,
0.7275400161743164
],
[
0.8028200268745422,
5.837230205535889,
6.841919898986816
],
[
5.1465301513671875,
6.836470127105713,
3.3625199794769287
],
[
2.559149980545044,
7.196829795837402,
5.3296799659729
],
[
7.569389820098877,
3.0375900268554688,
5.7398600578308105
],
[
3.181119918823242,
1.6031800508499146,
6.532589912414551
],
[
5.364349842071533,
1.812000036239624,
5.262430191040039
],
[
7.203080177307129,
1.1073499917984009,
7.818550109863281
],
[
6.925159931182861,
8.466509819030762,
5.355370044708252
],
[
3.248379945755005,
1.716920018196106,
0.7065600156784058
],
[
6.590129852294922,
8.531959533691406,
1.938249945640564
],
[
2.884819984436035,
5.11152982711792,
0.3374899923801422
],
[
7.286550045013428,
1.8854000568389893,
3.27101993560791
],
[
6.203139781951904,
7.431839942932129,
8.489700317382812
],
[
0.15616999566555023,
7.994369983673096,
3.681730031967163
],
[
2.4957900047302246,
8.185799598693848,
2.6933000087738037
],
[
0.6693699955940247,
4.445040225982666,
4.264100074768066
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13011241795315967630471720123435066096577894781208463499136439567610425042572126072218054498672378078651976231313879962119108057914709173015617467971643222
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.5272129774093628,
-0.035909999161958694,
0.6868420243263245
],
[
-0.13797800242900848,
-0.5295990109443665,
-0.09083899855613708
],
[
0.5408710241317749,
-0.6267930269241333,
-2.3144819736480713
],
[
-1.2696820497512817,
0.5385810136795044,
0.32987499237060547
],
[
-0.31272199749946594,
0.7296469807624817,
8.323846817016602
],
[
-0.9529020190238953,
-1.0781179666519165,
-2.0846669673919678
],
[
-0.33772000670433044,
0.5482550263404846,
0.11454399675130844
],
[
0.3289490044116974,
0.5486350059509277,
-0.021561000496149063
],
[
1.2374769449234009,
0.5448449850082397,
-0.951246976852417
],
[
0.3915509879589081,
0.22654500603675842,
0.5175219774246216
],
[
0.37534499168395996,
0.0822639986872673,
0.1192459985613823
],
[
0.9008439779281616,
-0.5315690040588379,
-0.6931620240211487
],
[
0.2131109982728958,
-1.228158950805664,
2.545166015625
],
[
-0.5834059715270996,
0.3776940107345581,
-0.23368899524211884
],
[
-0.08692099899053574,
-0.28345999121665955,
0.24312900006771088
],
[
-1.6531729698181152,
0.013628000393509865,
2.2076001167297363
],
[
-0.03424299880862236,
-0.10897800326347351,
0.2854340076446533
],
[
-1.5886479616165161,
-0.5192189812660217,
0.326229989528656
],
[
0.7500900030136108,
-0.24307599663734436,
-0.32958799600601196
],
[
0.05919700115919113,
0.9219520092010498,
-0.2689230144023895
],
[
-2.026624917984009,
-1.7018330097198486,
0.705892026424408
],
[
-0.23776699602603912,
1.7224359512329102,
0.6859740018844604
],
[
-0.07929100096225739,
0.27852800488471985,
0.2586140036582947
],
[
0.3584049940109253,
-0.42580899596214294,
0.6134170293807983
],
[
0.24161599576473236,
0.4128809869289398,
-0.3706490099430084
],
[
1.4393759965896606,
0.4549340009689331,
0.5314599871635437
],
[
1.8502730131149292,
0.3938220143318176,
-8.610243797302246
],
[
0.559844970703125,
0.6120349764823914,
-0.32645300030708313
],
[
1.2717740535736084,
0.3288300037384033,
-0.7420169711112976
],
[
-0.7097359895706177,
-0.24306300282478333,
0.14405199885368347
],
[
-0.4729270040988922,
-1.2653080224990845,
-1.4783780574798584
],
[
-0.5621950030326843,
0.08538199961185455,
-0.12294299900531769
]
] | null |
[
[
12.030056953430176,
3.5391311645507812,
-2.8631086349487305
],
[
3.5391311645507812,
-0.395166277885437,
11.33924388885498
],
[
-2.8631086349487305,
11.33924388885498,
21.478984832763672
]
] | true | null | null | -91.030037 | null | 1.706686 | 8.815606 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:35:40 |
11161315489048867341229031379134164718931065586014272452120220405767187246884598473176677418773984225601135878140410482667050145326288138048487789546023444
|
PO_1116131548904886734122903
| null | null | null |
[
"data.001_set.000_14"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11534875036955372977308693979910309472197520703346202274087503965849482078222973593897079949194515443507694730069106735125207897601362890489653175433166474
|
CO_1153487503695537297730869
|
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 |
[
[
2.7594094276428223,
0,
0
],
[
1.400656819343567,
2.4277539253234863,
0
],
[
0.27976328134536743,
-0.21017466485500336,
11.919049263000488
]
] |
[
[
1.5392500162124634,
0.6820300221443176,
6.792079925537109
],
[
1.4436099529266357,
0.8050400018692017,
2.5782198905944824
],
[
4.261730194091797,
2.268850088119507,
8.836549758911133
],
[
1.4057899713516235,
2.3766400814056396,
0.6876500248908997
],
[
1.6677500009536743,
0.6530900001525879,
10.700799942016602
],
[
1.5996299982070923,
2.3305299282073975,
4.643750190734863
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8655091787189063724605215842119024214576074854064170452397091497373407328274824783988111959677843157176242724734571030499904584532052711593430951348587743
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.08355399966239929,
0.0898519977927208,
-1.641564965248108
],
[
-0.11565399914979935,
-0.23177899420261383,
3.6978869438171387
],
[
1.3127549886703491,
-0.435588002204895,
-4.552893161773682
],
[
0.352292001247406,
0.6111699938774109,
-0.2088720053434372
],
[
-1.171617031097412,
-0.05786599963903427,
1.365468978881836
],
[
-0.29422101378440857,
0.024210000410676003,
1.339974045753479
]
] | null |
[
[
46.32246780395508,
-1.7661566734313965,
-2.9327895641326904
],
[
-1.7661566734313965,
48.796966552734375,
2.236161708831787
],
[
-2.9327895641326904,
2.236161708831787,
74.2218017578125
]
] | true | null | null | -10.850759 | null | 2.336568 | 4.75835 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:29:46 |
2967321159234990384159452950153000349791017992388164645615155611247889147453194426651090400925282390881276511941413504214393127744583969561183251279570027
|
PO_2967321159234990384159452
| null | null | null |
[
"data.039_set.000_34"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
115426847737745697368930663124113050503185668712589958483986626095775080477119100706254291400857922130941654495964083178651477086759511204743112271792716
|
CO_1154268477377456973689306
|
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 |
[
[
2.7594094276428223,
0,
0
],
[
1.400656819343567,
2.4277539253234863,
0
],
[
0.27976328134536743,
-0.21017466485500336,
11.919049263000488
]
] |
[
[
1.5392500162124634,
0.6820300221443176,
6.792079925537109
],
[
1.4436099529266357,
0.8050400018692017,
2.5782198905944824
],
[
4.261730194091797,
2.268850088119507,
8.836549758911133
],
[
1.4057899713516235,
2.3766400814056396,
0.6876500248908997
],
[
1.6677500009536743,
0.6530900001525879,
10.700799942016602
],
[
1.5996299982070923,
2.3305299282073975,
4.643750190734863
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8655091787189063724605215842119024214576074854064170452397091497373407328274824783988111959677843157176242724734571030499904584532052711593430951348587743
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.08236971947927028,
0.07780872532134506,
-1.6032029926038192
],
[
-0.10154138005732682,
-0.26010395577246187,
3.6551563832219944
],
[
1.3373772299998765,
-0.41272332847675425,
-4.528489968879082
],
[
0.35335545602290414,
0.6447915869220836,
-0.2135472530415298
],
[
-1.1903524968801575,
-0.09142635932404955,
1.3724641648430433
],
[
-0.3164681433822905,
0.0416523273641005,
1.3176195025466206
]
] | null |
[
[
39.95380261290472,
-1.693115627626673,
-3.0222467532686306
],
[
-1.693115627626673,
42.28669971093271,
2.252832359417406
],
[
-3.0222467532686306,
2.252832359417406,
66.8225905078669
]
] | true | null | null | -16.40391 | null | 2.325548 | 4.739846 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:29:46 |
11757420746884385221122408897746066868852142036974124465247215121396560169026215190585965763038619257329224368109185767804114391296254538728242030202436763
|
PO_1175742074688438522112240
| null | null | null |
[
"data.039_set.000_34"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
115426847737745697368930663124113050503185668712589958483986626095775080477119100706254291400857922130941654495964083178651477086759511204743112271792716
|
CO_1154268477377456973689306
|
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 |
[
[
5.49978494644165,
0,
0
],
[
0.0987512394785881,
3.8704633712768555,
0
],
[
-0.06631159782409668,
0.08335540443658829,
10.169001579284668
]
] |
[
[
4.1463398933410645,
1.9740400314331055,
4.236509799957275
],
[
2.7374300956726074,
0.0291300006210804,
2.9407100677490234
],
[
0.04382999986410141,
0.03150999918580055,
0.5550000071525574
],
[
2.7454700469970703,
0.018459999933838844,
0.5794900059700012
],
[
4.158329963684082,
1.9760299921035767,
6.731029987335205
],
[
5.514699935913086,
3.903700113296509,
7.829959869384766
],
[
1.4309899806976318,
1.985360026359558,
4.219490051269531
],
[
1.365339994430542,
1.9384499788284302,
1.8421900272369385
],
[
4.113800048828125,
2.016540050506592,
9.114029884338379
],
[
2.834320068359375,
3.9108400344848633,
7.82004976272583
],
[
5.437719821929932,
0.08163999766111374,
5.428249835968018
],
[
0.10523000359535217,
3.875890016555786,
2.9257400035858154
],
[
4.124139785766602,
1.969349980354309,
1.8687100410461426
],
[
1.3996299505233765,
1.9993300437927246,
9.099860191345215
],
[
2.763279914855957,
3.9148900508880615,
5.459239959716797
],
[
1.3669500350952148,
1.973960041999817,
6.7605299949646
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1203869308342953574518249672106448653276750744768656815596745579984699811635670731971800293357329930383470038456315989929804672011594166358873190641783990
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.12814409920916553,
0.19826212118373504,
2.1643296997710197
],
[
-0.07693172838526813,
0.12381484256288051,
3.523231579282259
],
[
-0.865127448835636,
-0.16129883670888498,
-6.363706037710566
],
[
0.39951633361933425,
-0.08946384791230838,
-6.552019729968429
],
[
-0.6791465621097919,
0.14598321307906767,
-3.139676853006258
],
[
0.9667295074954848,
0.3537308782373956,
5.559539091269503
],
[
-0.5567764191797396,
-0.026264738347106957,
2.6423207369554884
],
[
0.6242119502263163,
0.20798732750645615,
-5.74377007614247
],
[
0.26424812790671154,
-0.3025719387134582,
6.4075146159663285
],
[
-0.7103407083803164,
0.3501055777964313,
5.931994527380076
],
[
0.40391079791316664,
-0.80719708523759,
-1.7684795512766043
],
[
-0.7599413853406503,
0.514023435168612,
3.420182887393195
],
[
0.5420219820571119,
-0.4772122680675919,
-6.2205489379346455
],
[
-0.2751581019539641,
-0.046165425435871335,
6.815446790845998
],
[
0.45600039621358535,
-0.12736241471849774,
-2.4678315488123705
],
[
0.13864123080589735,
0.14362718147758394,
-4.208528982151872
]
] | null |
[
[
96.03165532067035,
-5.9456089754763495,
0.7281225317792651
],
[
-5.9456089754763495,
107.03621752994806,
-0.7063654302295044
],
[
0.7281225317792651,
-0.7063654302295044,
165.79466216784488
]
] | true | null | null | -45.550416 | null | 4.611552 | 6.821155 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:11:25 |
4503475429051049711499124054981786214376658876752256352752001938696607972990071556065143359103355661568103023265480926946600216543527107713559381427818030
|
PO_4503475429051049711499124
| null | null | null |
[
"data.033_set.000_30"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11554447415343389245627219336802513742344542342278441982566827152031850984753990534352188885759404766961344836329792113042151412851104402768534964534851286
|
CO_1155444741534338924562721
|
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 |
[
[
5.49978494644165,
0,
0
],
[
0.0987512394785881,
3.8704633712768555,
0
],
[
-0.06631159782409668,
0.08335540443658829,
10.169001579284668
]
] |
[
[
4.1463398933410645,
1.9740400314331055,
4.236509799957275
],
[
2.7374300956726074,
0.0291300006210804,
2.9407100677490234
],
[
0.04382999986410141,
0.03150999918580055,
0.5550000071525574
],
[
2.7454700469970703,
0.018459999933838844,
0.5794900059700012
],
[
4.158329963684082,
1.9760299921035767,
6.731029987335205
],
[
5.514699935913086,
3.903700113296509,
7.829959869384766
],
[
1.4309899806976318,
1.985360026359558,
4.219490051269531
],
[
1.365339994430542,
1.9384499788284302,
1.8421900272369385
],
[
4.113800048828125,
2.016540050506592,
9.114029884338379
],
[
2.834320068359375,
3.9108400344848633,
7.82004976272583
],
[
5.437719821929932,
0.08163999766111374,
5.428249835968018
],
[
0.10523000359535217,
3.875890016555786,
2.9257400035858154
],
[
4.124139785766602,
1.969349980354309,
1.8687100410461426
],
[
1.3996299505233765,
1.9993300437927246,
9.099860191345215
],
[
2.763279914855957,
3.9148900508880615,
5.459239959716797
],
[
1.3669500350952148,
1.973960041999817,
6.7605299949646
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1203869308342953574518249672106448653276750744768656815596745579984699811635670731971800293357329930383470038456315989929804672011594166358873190641783990
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.1484690010547638,
0.19755199551582336,
2.1005349159240723
],
[
-0.08628000319004059,
0.12455400079488754,
3.4841721057891846
],
[
-0.8828539848327637,
-0.18024000525474548,
-6.423903942108154
],
[
0.4036250114440918,
-0.09815599769353867,
-6.6211161613464355
],
[
-0.7064589858055115,
0.15227900445461273,
-3.088231086730957
],
[
0.9977120161056519,
0.3703100085258484,
5.6169819831848145
],
[
-0.5589609742164612,
-0.03556700050830841,
2.5862410068511963
],
[
0.6422179937362671,
0.22161200642585754,
-5.808286190032959
],
[
0.27564799785614014,
-0.30897200107574463,
6.470674991607666
],
[
-0.7190939784049988,
0.36057600378990173,
6.003819942474365
],
[
0.3874019980430603,
-0.8356329798698425,
-1.7073110342025757
],
[
-0.7516970038414001,
0.5328609943389893,
3.3705320358276367
],
[
0.5440739989280701,
-0.4847800135612488,
-6.289884090423584
],
[
-0.29498499631881714,
-0.04124100133776665,
6.885293960571289
],
[
0.46200698614120483,
-0.12717899680137634,
-2.4121251106262207
],
[
0.13917699456214905,
0.15202200412750244,
-4.167395114898682
]
] | null |
[
[
112.04824829101562,
-6.250589847564697,
0.7070790529251099
],
[
-6.250589847564697,
125.53624725341797,
-0.8127459287643433
],
[
0.7070790529251099,
-0.8127459287643433,
183.9281768798828
]
] | true | null | null | -31.145042 | null | 4.621063 | 6.891733 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:11:25 |
7389611377860500945854154768460286753596619812862898634875276348410412627763237346181925086726107061038284747233831926348532477898399072049205826356770749
|
PO_7389611377860500945854154
| null | null | null |
[
"data.033_set.000_30"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11554447415343389245627219336802513742344542342278441982566827152031850984753990534352188885759404766961344836329792113042151412851104402768534964534851286
|
CO_1155444741534338924562721
|
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 |
[
[
7.624743938446045,
0,
0
],
[
-0.055463001132011414,
7.575617790222168,
0
],
[
0.19590723514556885,
-0.11993229389190674,
7.686193943023682
]
] |
[
[
2.01350998878479,
1.8168100118637085,
3.8522698879241943
],
[
5.871570110321045,
3.7044100761413574,
5.78125
],
[
3.8209800720214844,
5.649940013885498,
1.9339799880981445
],
[
7.78233003616333,
3.6987600326538086,
7.683310031890869
],
[
3.866990089416504,
3.712090015411377,
3.855259895324707
],
[
3.9639201164245605,
1.8041199445724487,
5.734910011291504
],
[
1.9190700054168701,
7.507279872894287,
1.8878300189971924
],
[
0.057829998433589935,
1.8411400318145752,
1.8988900184631348
],
[
0.07609999924898148,
3.7197399139404297,
3.8315000534057617
],
[
5.697350025177002,
1.9152400493621826,
0.000910000002477318
],
[
5.811399936676025,
1.8547999858856201,
3.8479599952697754
],
[
7.691120147705078,
-0.04396999999880791,
3.8434300422668457
],
[
0.10817000269889832,
5.6057000160217285,
5.740719795227051
],
[
1.9893200397491455,
7.484250068664551,
5.769929885864258
],
[
7.820189952850342,
-0.11824999749660492,
7.685919761657715
],
[
1.9448699951171875,
5.636290073394775,
3.8395299911499023
],
[
5.860099792480469,
-0.08799000084400177,
5.766819953918457
],
[
3.762190103530884,
3.7979800701141357,
0.028370000422000885
],
[
3.8524699211120605,
7.483160018920898,
3.839740037918091
],
[
3.922830104827881,
5.6073198318481445,
5.77209997177124
],
[
3.7711598873138428,
7.566780090332031,
0.010289999656379223
],
[
1.9946500062942505,
3.7032101154327393,
5.769289970397949
],
[
5.783750057220459,
5.5960001945495605,
3.8410398960113525
],
[
3.8442699909210205,
1.8353300094604492,
1.9383699893951416
],
[
1.9168299436569214,
3.7734599113464355,
1.9199399948120117
],
[
2.089669942855835,
5.56935977935791,
7.675899982452393
],
[
2.1047000885009766,
1.7785500288009644,
7.6846699714660645
],
[
5.720330238342285,
7.545360088348389,
1.9275399446487427
],
[
7.742949962615967,
1.8212699890136719,
5.764639854431152
],
[
5.676380157470703,
5.69251012802124,
0.03302999958395958
],
[
5.7286601066589355,
3.7313499450683594,
1.9195599555969238
],
[
7.623179912567139,
5.663090229034424,
1.907829999923706
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11667487306253654685124330917529948716580242944812381802608530120574894723129846951511601735044251259337667145637202577508022241688937881865382274128519854
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.5979880094528198,
-0.11976899951696396,
-0.23471200466156006
],
[
-0.8451189994812012,
0.321709007024765,
0.037018001079559326
],
[
0.21269099414348602,
-0.31933701038360596,
0.18703599274158478
],
[
0.30570799112319946,
-0.29031598567962646,
0.24663999676704407
],
[
0.07560999691486359,
0.5191689729690552,
0.012380000203847885
],
[
-0.2830120027065277,
0.11298900097608566,
0.7109479904174805
],
[
-0.5027390122413635,
0.6245449781417847,
0.6882780194282532
],
[
-0.00910400040447712,
0.3472119867801666,
0.29577699303627014
],
[
0.13228200376033783,
-0.04760900139808655,
-0.238427996635437
],
[
-0.07968799769878387,
-0.3317359983921051,
-0.014991000294685364
],
[
-0.11558400094509125,
-0.2997789978981018,
-0.27695900201797485
],
[
0.5743870139122009,
-0.00867099966853857,
-0.19442899525165558
],
[
-0.21311399340629578,
0.07751099765300751,
0.4387989938259125
],
[
0.09226399660110474,
0.31632399559020996,
-0.03456899896264076
],
[
-0.017299000173807144,
0.047192998230457306,
-0.3313699960708618
],
[
0.10117100179195404,
-0.20591099560260773,
0.01767599955201149
],
[
0.09391900151968002,
-0.03327599912881851,
0.06747599691152573
],
[
0.45545899868011475,
-0.28492501378059387,
-0.6815029978752136
],
[
0.254067987203598,
0.33414900302886963,
0.1518779993057251
],
[
0.12178900092840195,
-0.6234580278396606,
-0.23006300628185272
],
[
0.11573299765586853,
0.4778900146484375,
-0.3411779999732971
],
[
0.5832690000534058,
-0.0409029982984066,
-0.08794300258159637
],
[
-0.21551500260829926,
0.04596300050616264,
0.02545900084078312
],
[
-0.03909900039434433,
0.2755579948425293,
-0.14257599413394928
],
[
-0.021392999216914177,
-0.3181540071964264,
0.1636119931936264
],
[
-0.6126049757003784,
-0.19718100130558014,
-0.11427400261163712
],
[
-0.061535000801086426,
-0.012350999750196934,
-0.22785300016403198
],
[
-0.14691199362277985,
0.24928200244903564,
0.13391199707984924
],
[
0.39587199687957764,
-0.4202060103416443,
0.13837000727653503
],
[
-0.03275600075721741,
-0.22770099341869354,
-0.5927929878234863
],
[
0.15227800607681274,
0.2241870015859604,
0.1656319946050644
],
[
0.12696899473667145,
-0.19251200556755066,
0.2628059983253479
]
] | null |
[
[
212.3708953857422,
3.3937182426452637,
-9.076578140258789
],
[
3.3937182426452637,
212.75367736816406,
6.153142929077148
],
[
-9.076578140258789,
6.153142929077148,
211.2019805908203
]
] | true | null | null | -79.416344 | null | 0.488214 | 1.05666 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:53:34 |
881426642126820636690028828199236118781743024194472103287273279048526398355874707348996175086554349473384307006452918447508488878775928078713951990744874
|
PO_8814266421268206366900288
| null | null | null |
[
"deepmd_set.000_493"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11557599668453660652612047450447868204039805637176059466031957645383306912043207052745729892971375947955720058584115666237834198310909287923942438878173065
|
CO_1155759966845366065261204
|
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 |
[
[
7.624743938446045,
0,
0
],
[
-0.055463001132011414,
7.575617790222168,
0
],
[
0.19590723514556885,
-0.11993229389190674,
7.686193943023682
]
] |
[
[
2.01350998878479,
1.8168100118637085,
3.8522698879241943
],
[
5.871570110321045,
3.7044100761413574,
5.78125
],
[
3.8209800720214844,
5.649940013885498,
1.9339799880981445
],
[
7.78233003616333,
3.6987600326538086,
7.683310031890869
],
[
3.866990089416504,
3.712090015411377,
3.855259895324707
],
[
3.9639201164245605,
1.8041199445724487,
5.734910011291504
],
[
1.9190700054168701,
7.507279872894287,
1.8878300189971924
],
[
0.057829998433589935,
1.8411400318145752,
1.8988900184631348
],
[
0.07609999924898148,
3.7197399139404297,
3.8315000534057617
],
[
5.697350025177002,
1.9152400493621826,
0.000910000002477318
],
[
5.811399936676025,
1.8547999858856201,
3.8479599952697754
],
[
7.691120147705078,
-0.04396999999880791,
3.8434300422668457
],
[
0.10817000269889832,
5.6057000160217285,
5.740719795227051
],
[
1.9893200397491455,
7.484250068664551,
5.769929885864258
],
[
7.820189952850342,
-0.11824999749660492,
7.685919761657715
],
[
1.9448699951171875,
5.636290073394775,
3.8395299911499023
],
[
5.860099792480469,
-0.08799000084400177,
5.766819953918457
],
[
3.762190103530884,
3.7979800701141357,
0.028370000422000885
],
[
3.8524699211120605,
7.483160018920898,
3.839740037918091
],
[
3.922830104827881,
5.6073198318481445,
5.77209997177124
],
[
3.7711598873138428,
7.566780090332031,
0.010289999656379223
],
[
1.9946500062942505,
3.7032101154327393,
5.769289970397949
],
[
5.783750057220459,
5.5960001945495605,
3.8410398960113525
],
[
3.8442699909210205,
1.8353300094604492,
1.9383699893951416
],
[
1.9168299436569214,
3.7734599113464355,
1.9199399948120117
],
[
2.089669942855835,
5.56935977935791,
7.675899982452393
],
[
2.1047000885009766,
1.7785500288009644,
7.6846699714660645
],
[
5.720330238342285,
7.545360088348389,
1.9275399446487427
],
[
7.742949962615967,
1.8212699890136719,
5.764639854431152
],
[
5.676380157470703,
5.69251012802124,
0.03302999958395958
],
[
5.7286601066589355,
3.7313499450683594,
1.9195599555969238
],
[
7.623179912567139,
5.663090229034424,
1.907829999923706
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11667487306253654685124330917529948716580242944812381802608530120574894723129846951511601735044251259337667145637202577508022241688937881865382274128519854
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.5868660982511523,
-0.11225556427842631,
-0.2301946091527725
],
[
-0.8451115162475659,
0.3190881363551561,
0.03909341953364477
],
[
0.2083776980944423,
-0.3245707414359358,
0.18836346411201582
],
[
0.2923483958226817,
-0.2852677494943865,
0.24170350508148086
],
[
0.07581117145704498,
0.5034884537729705,
0.02029622552341042
],
[
-0.2833538627678511,
0.1171582483446359,
0.7029496430079495
],
[
-0.49467709866432524,
0.6238422340286196,
0.6791539413612682
],
[
-0.008894895318310414,
0.34656867390843826,
0.2912829638206016
],
[
0.12573419570712785,
-0.03987973299223199,
-0.2392108734244985
],
[
-0.0749634883301963,
-0.32440894289133293,
-0.014060151560767063
],
[
-0.10448521939230858,
-0.3050227125489697,
-0.2752202486137449
],
[
0.5637021669058485,
-0.01108793688705114,
-0.1912227695327289
],
[
-0.2086836606741012,
0.08313428212825476,
0.4269809123696001
],
[
0.08632741490640948,
0.3138188112757604,
-0.04121775766848382
],
[
-0.01374261497416103,
0.05645645982849907,
-0.32694869034839735
],
[
0.1037385709337546,
-0.2090970122434977,
0.013116264705936485
],
[
0.08932788195197057,
-0.03281281776127004,
0.07026183260082144
],
[
0.44542467575585076,
-0.2845503905704562,
-0.6681357819236221
],
[
0.23897432200453503,
0.3242527364362314,
0.15128280870361333
],
[
0.12378105171004238,
-0.6162027388524193,
-0.2254227023752088
],
[
0.11489040166178986,
0.4771347032339902,
-0.33668766840455727
],
[
0.5863479351262684,
-0.041394082414865536,
-0.08546732198013395
],
[
-0.219175614197793,
0.0538301234011105,
0.03367818690194993
],
[
-0.03008456140524409,
0.2711776490840188,
-0.1496442029790192
],
[
-0.02828556276394404,
-0.3272316087282558,
0.16330659919178764
],
[
-0.6044357396493881,
-0.1946193533071591,
-0.11537205123581552
],
[
-0.06134450168061403,
-0.010061847758507896,
-0.22194992546782946
],
[
-0.13889636011763543,
0.2367016960782858,
0.13385657388942362
],
[
0.39749193956108103,
-0.4140940416530998,
0.12989041406174617
],
[
-0.02161394572245985,
-0.21727122671843674,
-0.5834873241370951
],
[
0.14634096936738486,
0.22252086176344452,
0.16796502632637897
],
[
0.1260029415607082,
-0.19945865984379432,
0.25111628686358933
]
] | null |
[
[
177.68306253141057,
3.2183699408846866,
-8.46413423532378
],
[
3.2183699408846866,
178.40583405145213,
5.777583377570774
],
[
-8.46413423532378,
5.777583377570774,
176.1196256593066
]
] | true | null | null | -107.194884 | null | 0.482561 | 1.046487 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:53:34 |
9224732873430435614917966392063003096448731395465325658702951009819593002427244931028719122471317893599490363472407900137747277777433217767440340250085492
|
PO_9224732873430435614917966
| null | null | null |
[
"deepmd_set.000_493"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11557599668453660652612047450447868204039805637176059466031957645383306912043207052745729892971375947955720058584115666237834198310909287923942438878173065
|
CO_1155759966845366065261204
|
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,
12.501911163330078
]
] |
[
[
1.410640001296997,
0.8100900053977966,
10.964099884033203
],
[
1.4064099788665771,
0.8129000067710876,
6.797389984130859
],
[
1.4088000059127808,
2.4374399185180664,
4.704629898071289
],
[
1.409409999847412,
0.815559983253479,
2.606329917907715
],
[
2.8169400691986084,
0.0021100000012665987,
8.899310111999512
],
[
2.8153998851776123,
0.000910000002477318,
0.5339199900627136
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4420344879406662384207762350930849506420465241190069840555669818312882366584292218982184201198151902415481350538807179340113226655783731425846201336217780
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.014199407451923376,
0.021976175480934442,
0.09445289152216127
],
[
0.009677750729187026,
0.0009313651774439836,
0.11515458059692389
],
[
-0.00382990548415676,
0.01323916176334753,
-0.06813074815623192
],
[
-0.006900270181951292,
-0.01308815404187117,
0.36427263972551627
],
[
0.000944710493734803,
-0.017185611789112706,
-0.5232511585900536
],
[
0.014307122244355548,
-0.005872937638479969,
0.017502797004774723
]
] | null |
[
[
23.83127931864422,
-0.016096376127538073,
-0.0004577774304502611
],
[
-0.016096376127538073,
23.80356897095171,
0.000650034422357058
],
[
-0.0004577774304502611,
0.000650034422357058,
38.411629870615386
]
] | true | null | null | -20.439812 | null | 0.199091 | 0.523534 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:19:11 |
4135643483049123566008872727527535592986093625695334641757870534530345053743609840744120366468913229554567010564010681517661231391407004616708713497022613
|
PO_4135643483049123566008872
| null | null | null |
[
"data.036_set.000_37"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11572994971713715452342897688002482417427713546679377252288492773973112074601351497904997286398673914218579712593049487586639937279396094564714121201367595
|
CO_1157299497171371545234289
|
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,
12.501911163330078
]
] |
[
[
1.410640001296997,
0.8100900053977966,
10.964099884033203
],
[
1.4064099788665771,
0.8129000067710876,
6.797389984130859
],
[
1.4088000059127808,
2.4374399185180664,
4.704629898071289
],
[
1.409409999847412,
0.815559983253479,
2.606329917907715
],
[
2.8169400691986084,
0.0021100000012665987,
8.899310111999512
],
[
2.8153998851776123,
0.000910000002477318,
0.5339199900627136
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4420344879406662384207762350930849506420465241190069840555669818312882366584292218982184201198151902415481350538807179340113226655783731425846201336217780
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.013983000069856644,
0.021606000140309334,
0.0911950021982193
],
[
0.009569000452756882,
0.0009319999953731894,
0.111565001308918
],
[
-0.003780999919399619,
0.013094999827444553,
-0.0646819993853569
],
[
-0.006796000059694052,
-0.012930000200867653,
0.37284401059150696
],
[
0.0009040000149980187,
-0.0169220007956028,
-0.5333920121192932
],
[
0.01408699993044138,
-0.005781000014394522,
0.022470999509096146
]
] | null |
[
[
29.814634323120117,
-0.017453834414482117,
-0.0004423782811500132
],
[
-0.017453834414482117,
29.783702850341797,
0.0006225468823686242
],
[
-0.0004423782811500132,
0.0006225468823686242,
45.40848922729492
]
] | true | null | null | -15.398335 | null | 0.201129 | 0.533661 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:19:11 |
12449734270573294850647061948890007381540758432881459580321831327809239292194593132037022480567351298059118458234044249719670260679609611848548921869089658
|
PO_1244973427057329485064706
| null | null | null |
[
"data.036_set.000_37"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11572994971713715452342897688002482417427713546679377252288492773973112074601351497904997286398673914218579712593049487586639937279396094564714121201367595
|
CO_1157299497171371545234289
|
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 |
[
[
3.907487154006958,
0,
0
],
[
0.04951156675815582,
3.7869958877563477,
0
],
[
0.35198676586151123,
-0.15809598565101624,
12.560918807983398
]
] |
[
[
1.9369200468063354,
3.705579996109009,
1.5668599605560303
],
[
0.38999998569488525,
3.268079996109009,
12.081500053405762
],
[
2.24249005317688,
0.4577600061893463,
5.73753023147583
],
[
4.129759788513184,
1.66989004611969,
10.053600311279297
],
[
0.24446000158786774,
2.2173399925231934,
5.9687700271606445
],
[
0.3016499876976013,
3.6178300380706787,
8.202230453491211
],
[
3.7915399074554443,
1.8890700340270996,
1.5580500364303589
],
[
2.2365400791168213,
-0.1064700037240982,
10.346799850463867
],
[
2.3692800998687744,
1.390179991722107,
12.136300086975098
],
[
4.002029895782471,
0.043859999626874924,
3.666019916534424
],
[
2.2446401119232178,
1.724769949913025,
8.139269828796387
],
[
2.181269884109497,
1.7991000413894653,
3.30784010887146
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1402164812140176774016806309292247937983810068381561326362657103291475162153407933131388895135825600367444443792425871988125065213092961192744298794224674
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.149996042251587,
-0.3013260066509247,
-0.7285919785499573
],
[
0.3470799922943115,
1.404595971107483,
0.8605740070343018
],
[
-0.9323790073394775,
-1.4752730131149292,
0.09515199810266495
],
[
1.303812026977539,
0.4316149950027466,
0.12915299832820892
],
[
0.695002019405365,
0.43068599700927734,
-0.6906390190124512
],
[
0.32575300335884094,
0.23902300000190735,
-1.5268360376358032
],
[
4.2208452224731445,
-1.3640559911727905,
-1.6942059993743896
],
[
-0.8433759808540344,
-4.022159099578857,
-5.26389217376709
],
[
-1.0394949913024902,
3.981494903564453,
2.953023910522461
],
[
1.351125955581665,
-1.2965320348739624,
1.295346975326538
],
[
-0.5602239966392517,
0.4767270088195801,
-1.0484739542007446
],
[
-3.7181479930877686,
1.4952030181884766,
5.619389057159424
]
] | null |
[
[
50.034881591796875,
-0.48809322714805603,
-4.075540065765381
],
[
-0.48809322714805603,
53.52854919433594,
3.6892242431640625
],
[
-4.075540065765381,
3.6892242431640625,
57.63429260253906
]
] | true | null | null | -32.025101 | null | 2.983816 | 6.902013 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:05:41 |
12129045716832710208953605220681655273960626229792325192992617044415528963368092003882070914668405207888519646129831724830830766618981898078489303883043241
|
PO_1212904571683271020895360
| null | null | null |
[
"data.026_set.000_28"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11581745533707440296130805621606615835137738935287984052001633935937395286714481669229856990177877502467413051197015307271535361169000002873521675449201482
|
CO_1158174553370744029613080
|
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 |
[
[
3.907487154006958,
0,
0
],
[
0.04951156675815582,
3.7869958877563477,
0
],
[
0.35198676586151123,
-0.15809598565101624,
12.560918807983398
]
] |
[
[
1.9369200468063354,
3.705579996109009,
1.5668599605560303
],
[
0.38999998569488525,
3.268079996109009,
12.081500053405762
],
[
2.24249005317688,
0.4577600061893463,
5.73753023147583
],
[
4.129759788513184,
1.66989004611969,
10.053600311279297
],
[
0.24446000158786774,
2.2173399925231934,
5.9687700271606445
],
[
0.3016499876976013,
3.6178300380706787,
8.202230453491211
],
[
3.7915399074554443,
1.8890700340270996,
1.5580500364303589
],
[
2.2365400791168213,
-0.1064700037240982,
10.346799850463867
],
[
2.3692800998687744,
1.390179991722107,
12.136300086975098
],
[
4.002029895782471,
0.043859999626874924,
3.666019916534424
],
[
2.2446401119232178,
1.724769949913025,
8.139269828796387
],
[
2.181269884109497,
1.7991000413894653,
3.30784010887146
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1402164812140176774016806309292247937983810068381561326362657103291475162153407933131388895135825600367444443792425871988125065213092961192744298794224674
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.1903531032495382,
-0.2744665402296247,
-0.7382509994542823
],
[
0.3716517460877546,
1.2653901751409555,
0.829194141586153
],
[
-0.8822431509779598,
-1.2926914144369082,
0.008845738453954852
],
[
1.2365200069085118,
0.4534933793917926,
0.1068396972813794
],
[
0.6810196641589459,
0.5611101080272123,
-0.5960270847970258
],
[
0.32300965980685065,
0.13317710446979236,
-1.3523064223500865
],
[
4.116206034389484,
-1.2744669676135278,
-1.7443822617393245
],
[
-0.8343134055750994,
-3.9041045043264058,
-5.090060511661861
],
[
-0.9659541448248224,
3.8587205416618637,
2.9217204609357363
],
[
1.3306673278505314,
-1.318308961532738,
1.2338980336302474
],
[
-0.5457625358863681,
0.3989916880075043,
-0.9469518271412125
],
[
-3.640447890072035,
1.3931541397425402,
5.367480819189485
]
] | null |
[
[
39.06022450919128,
-0.36668062585701716,
-3.799093229801371
],
[
-0.36668062585701716,
43.04363058380712,
3.6144406998121843
],
[
-3.799093229801371,
3.6144406998121843,
47.89939123190018
]
] | true | null | null | -41.454388 | null | 2.868863 | 6.63352 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:05:41 |
1590090536402614106453617113477479374833038475354591211203096964989651717741661617755931369338808364289438649538173670077449407616279539543602069625591090
|
PO_1590090536402614106453617
| null | null | null |
[
"data.026_set.000_28"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11581745533707440296130805621606615835137738935287984052001633935937395286714481669229856990177877502467413051197015307271535361169000002873521675449201482
|
CO_1158174553370744029613080
|
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 |
[
[
7.611232280731201,
0,
0
],
[
0.05979710817337036,
7.656269550323486,
0
],
[
-0.18316394090652466,
0.08701638877391815,
7.588249683380127
]
] |
[
[
5.663680076599121,
1.886330008506775,
1.9311599731445312
],
[
1.944659948348999,
5.817609786987305,
1.8890399932861328
],
[
3.7564198970794678,
3.8812599182128906,
3.792419910430908
],
[
1.8237600326538086,
5.816219806671143,
5.68257999420166
],
[
7.661789894104004,
7.652959823608398,
0.010689999908208847
],
[
-0.01923999935388565,
7.676630020141602,
3.7557899951934814
],
[
-0.054499998688697815,
3.902630090713501,
3.787260055541992
],
[
3.6212100982666016,
3.9287500381469727,
7.586150169372559
],
[
1.840630054473877,
1.9443999528884888,
1.8920799493789673
],
[
3.766119956970215,
7.669670104980469,
3.8078598976135254
],
[
5.6325201988220215,
5.8148298263549805,
5.700429916381836
],
[
5.600299835205078,
1.9457499980926514,
5.698530197143555
],
[
5.7027201652526855,
5.770309925079346,
1.8888700008392334
],
[
3.592170000076294,
0.09616000205278397,
7.570740222930908
],
[
7.632400035858154,
3.8023300170898438,
0.027140000835061073
],
[
1.8161100149154663,
1.9977500438690186,
5.663440227508545
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7190254416811848431620574891496124891982354653579440952009250465426506729793108063045221902054103219775136503187428475182244748307581783207526966599334682
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.016145000234246254,
-0.05969399958848953,
0.03961100056767464
],
[
0.056102000176906586,
0.08275400102138519,
0.0030610000248998404
],
[
0.0014400000218302011,
0.008135000243782997,
0.006579000037163496
],
[
0.04045100137591362,
0.019003000110387802,
-0.03022800013422966
],
[
-0.03818000108003616,
-0.0016380000161007047,
0.03273100033402443
],
[
0.006215000059455633,
-0.028630999848246574,
-0.06647700071334839
],
[
0.012606999836862087,
0.02787799946963787,
0.005766000133007765
],
[
-0.06373800337314606,
0.03538599982857704,
-0.0036619999445974827
],
[
-0.06481900066137314,
0.007772000040858984,
-0.02515600062906742
],
[
-0.012625999748706818,
-0.031860001385211945,
0.011068000458180904
],
[
0.02412099950015545,
0.010594000108540058,
0.0012049999786540866
],
[
-0.00544800003990531,
-0.054301001131534576,
0.020167000591754913
],
[
-0.0017529999604448676,
0.002472999971359968,
0.013722999952733517
],
[
-0.03752899914979935,
-0.01407300028949976,
-0.018046999350190163
],
[
-0.011997000314295292,
-0.03631199896335602,
0.023412000387907028
],
[
0.07889600098133087,
0.03211800009012222,
-0.01381400041282177
]
] | null |
[
[
-43.60151290893555,
0.27167704701423645,
-0.8621023893356323
],
[
0.27167704701423645,
-43.63876724243164,
0.4107654392719269
],
[
-0.8621023893356323,
0.4107654392719269,
-43.690608978271484
]
] | true | null | null | -38.368786 | null | 0.052797 | 0.100025 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:01:21 |
4916250514474106179765528076909125995608329182857202999136624324672296346550380373272949070264014229711491365195465019522791449743998233961774994854735023
|
PO_4916250514474106179765528
| null | null | null |
[
"deepmd_set.000_557"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11584641395468617484465544728683551678092665154818599640774428218563753221317337747715938323724778730317618026998232240004403191283376650952392010230403258
|
CO_1158464139546861748446554
|
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 |
[
[
7.611232280731201,
0,
0
],
[
0.05979710817337036,
7.656269550323486,
0
],
[
-0.18316394090652466,
0.08701638877391815,
7.588249683380127
]
] |
[
[
5.663680076599121,
1.886330008506775,
1.9311599731445312
],
[
1.944659948348999,
5.817609786987305,
1.8890399932861328
],
[
3.7564198970794678,
3.8812599182128906,
3.792419910430908
],
[
1.8237600326538086,
5.816219806671143,
5.68257999420166
],
[
7.661789894104004,
7.652959823608398,
0.010689999908208847
],
[
-0.01923999935388565,
7.676630020141602,
3.7557899951934814
],
[
-0.054499998688697815,
3.902630090713501,
3.787260055541992
],
[
3.6212100982666016,
3.9287500381469727,
7.586150169372559
],
[
1.840630054473877,
1.9443999528884888,
1.8920799493789673
],
[
3.766119956970215,
7.669670104980469,
3.8078598976135254
],
[
5.6325201988220215,
5.8148298263549805,
5.700429916381836
],
[
5.600299835205078,
1.9457499980926514,
5.698530197143555
],
[
5.7027201652526855,
5.770309925079346,
1.8888700008392334
],
[
3.592170000076294,
0.09616000205278397,
7.570740222930908
],
[
7.632400035858154,
3.8023300170898438,
0.027140000835061073
],
[
1.8161100149154663,
1.9977500438690186,
5.663440227508545
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7190254416811848431620574891496124891982354653579440952009250465426506729793108063045221902054103219775136503187428475182244748307581783207526966599334682
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.007347671639069861,
-0.04913220185626052,
0.03597492992872299
],
[
0.04378952302393111,
0.07365434835874927,
0.0014051331936054913
],
[
0.0006172171461996679,
-0.0021900675546352912,
0.004115204330407516
],
[
0.038789566694796815,
0.022163860858729904,
-0.0254910483969922
],
[
-0.04078380971178292,
-0.008374095763233887,
0.010584986996760404
],
[
-0.000956060794722137,
-0.01398062946500549,
-0.04936811148360945
],
[
0.012580450719435676,
0.01652189913976651,
0.014540945646722352
],
[
-0.056503281957615205,
0.03247494199817181,
-0.005781541382568728
],
[
-0.05777481674648479,
0.023584685436498967,
-0.03317853241342773
],
[
-0.00808676026723099,
-0.025953650468870777,
0.0015952627120332744
],
[
0.02463895018709322,
0.0012309004426842123,
-0.0015224097306587299
],
[
0.00730989759582127,
-0.04391903500355591,
0.03008545620348871
],
[
0.013031545145832315,
-0.012147471357143096,
0.017132818761614772
],
[
-0.03689423184872715,
-0.009331072100474682,
-0.010047789155419653
],
[
-0.01569185712926955,
-0.0314541113053782,
0.016521132639438642
],
[
0.06847299416264621,
0.02645569830216964,
-0.006627436568370538
]
] | null |
[
[
-46.37463340720764,
0.3008665412688779,
-0.9273263973855176
],
[
0.3008665412688779,
-46.52274569056445,
0.46070322419302073
],
[
-0.9273263973855176,
0.46070322419302073,
-46.38827539760936
]
] | true | null | null | -47.312438 | null | 0.046326 | 0.0857 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:01:21 |
8081298424437525078516268128386294279586432216354631198401422211319178191998214536591616513171040927122316149049791971157332592784471675997113621091327293
|
PO_8081298424437525078516268
| null | null | null |
[
"deepmd_set.000_557"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11584641395468617484465544728683551678092665154818599640774428218563753221317337747715938323724778730317618026998232240004403191283376650952392010230403258
|
CO_1158464139546861748446554
|
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 |
[
[
8.972249031066895,
0,
0
],
[
0.0838560238480568,
8.777488708496094,
0
],
[
-0.24158231914043427,
-0.2326255738735199,
8.85846996307373
]
] |
[
[
5.5600199699401855,
6.8297200202941895,
4.634739875793457
],
[
0.16954000294208527,
7.086140155792236,
5.8571600914001465
],
[
7.026800155639648,
7.649889945983887,
1.2333799600601196
],
[
4.130199909210205,
7.473559856414795,
1.8297200202941895
],
[
4.043149948120117,
2.361299991607666,
5.570129871368408
],
[
7.063799858093262,
4.91225004196167,
0.992330014705658
],
[
2.94704008102417,
6.7268500328063965,
5.611959934234619
],
[
4.5785298347473145,
1.3836400508880615,
2.5062999725341797
],
[
4.405360221862793,
6.72091007232666,
7.765669822692871
],
[
8.02145004272461,
2.5944700241088867,
2.666879892349243
],
[
6.421800136566162,
8.006719589233398,
6.749750137329102
],
[
8.585969924926758,
-0.126460000872612,
8.639249801635742
],
[
2.1332199573516846,
0.7165399789810181,
4.381140232086182
],
[
2.1837399005889893,
0.2947399914264679,
7.171410083770752
],
[
2.155019998550415,
0.7900500297546387,
1.099429965019226
],
[
1.684939980506897,
2.6572000980377197,
2.2564899921417236
],
[
1.2215700149536133,
7.2027997970581055,
2.932490110397339
],
[
1.7799999713897705,
6.6260199546813965,
8.857390403747559
],
[
7.966700077056885,
5.915719985961914,
3.473860025405884
],
[
6.878260135650635,
2.3585100173950195,
0.35468998551368713
],
[
6.565279960632324,
2.063930034637451,
5.8331298828125
],
[
-0.07735999673604965,
4.988540172576904,
7.525390148162842
],
[
8.114870071411133,
0.6141300201416016,
4.675049781799316
],
[
4.68936014175415,
0.6662300229072571,
8.35060977935791
],
[
2.929650068283081,
4.15939998626709,
4.150090217590332
],
[
0.6189699769020081,
2.859560012817383,
5.1009202003479
],
[
2.566240072250366,
4.168210029602051,
7.227910041809082
],
[
5.235429763793945,
3.900279998779297,
7.945320129394531
],
[
6.035160064697266,
3.9912400245666504,
3.8610799312591553
],
[
0.6778900027275085,
4.987360000610352,
1.3057199716567993
],
[
0.6576099991798401,
2.5739200115203857,
8.345149993896484
],
[
4.735139846801758,
4.5565900802612305,
1.7180099487304688
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9302630961037319669037758011292487405199858387287308248100192394778570745556399892328280164429567244955307114025686163753440152434658954725877943053993828
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.40762099623680115,
-0.7426260113716125,
-1.1047279834747314
],
[
-0.16295799612998962,
0.3534730076789856,
-0.19742199778556824
],
[
-0.6557790040969849,
0.17187200486660004,
0.06561700254678726
],
[
0.24514199793338776,
-0.21507999300956726,
0.17166699469089508
],
[
-0.47352099418640137,
-0.7851210236549377,
1.0161149501800537
],
[
2.09238600730896,
1.503952980041504,
-0.05521700158715248
],
[
-0.7117699980735779,
0.07333800196647644,
-1.1928709745407104
],
[
-0.058400001376867294,
0.35479798913002014,
-0.031578000634908676
],
[
-0.19630999863147736,
-0.9332219958305359,
1.2560429573059082
],
[
0.18189699947834015,
-0.0535460002720356,
1.086851954460144
],
[
2.059134006500244,
0.8229780197143555,
0.25581300258636475
],
[
-0.3264690041542053,
0.1564120054244995,
-0.5328530073165894
],
[
0.24640899896621704,
-0.8851590156555176,
-0.37852299213409424
],
[
-0.22651000320911407,
-0.03292899951338768,
-0.3135479986667633
],
[
1.9690190553665161,
-6.693613052368164,
-3.55810809135437
],
[
-0.7233650088310242,
5.893396854400635,
4.018575191497803
],
[
1.0195859670639038,
0.5895580053329468,
0.13934899866580963
],
[
0.38627099990844727,
0.5957520008087158,
-0.3049730062484741
],
[
-0.4496529996395111,
0.22106599807739258,
0.3283050060272217
],
[
1.1584630012512207,
-1.7089780569076538,
-0.3821110129356384
],
[
-0.6571840047836304,
1.7810419797897339,
1.8494820594787598
],
[
-0.624364972114563,
0.27217599749565125,
-0.8481320142745972
],
[
1.788120985031128,
-2.3548901081085205,
-1.499634027481079
],
[
-0.8503829836845398,
-0.19862100481987,
0.07971200346946716
],
[
-0.18772000074386597,
1.6249020099639893,
-0.7247210144996643
],
[
-0.16882899403572083,
0.8362110257148743,
0.6493229866027832
],
[
0.36945998668670654,
0.49597200751304626,
-0.4842349886894226
],
[
-1.4432259798049927,
0.24606500566005707,
-1.9954090118408203
],
[
-0.3066819906234741,
-0.356904000043869,
1.381019949913025
],
[
0.7669979929924011,
-0.13683900237083435,
1.0977590084075928
],
[
-0.10480000078678131,
-1.0861270427703857,
-0.045885998755693436
],
[
-3.54734206199646,
0.19068799912929535,
0.2543179988861084
]
] | null |
[
[
8.183492660522461,
-3.7744083404541016,
2.851393461227417
],
[
-3.7744083404541016,
6.443756580352783,
7.255784034729004
],
[
2.851393461227417,
7.255784034729004,
-2.5508368015289307
]
] | true | null | null | -90.785057 | null | 1.771402 | 7.832089 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:51:17 |
12270876230806757600922461769597915222687356107946903011503470594402283818174012403532456008079625324174864170551719312972734708350163325448091802635193322
|
PO_1227087623080675760092246
| null | null | null |
[
"data.003_set.000_10"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11590463019555464179582025462213960628559398844254660324367407561433298015208460179850733383673498170847287053771896439250389147559646320681482089406046687
|
CO_1159046301955546417958202
|
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 |
[
[
8.972249031066895,
0,
0
],
[
0.0838560238480568,
8.777488708496094,
0
],
[
-0.24158231914043427,
-0.2326255738735199,
8.85846996307373
]
] |
[
[
5.5600199699401855,
6.8297200202941895,
4.634739875793457
],
[
0.16954000294208527,
7.086140155792236,
5.8571600914001465
],
[
7.026800155639648,
7.649889945983887,
1.2333799600601196
],
[
4.130199909210205,
7.473559856414795,
1.8297200202941895
],
[
4.043149948120117,
2.361299991607666,
5.570129871368408
],
[
7.063799858093262,
4.91225004196167,
0.992330014705658
],
[
2.94704008102417,
6.7268500328063965,
5.611959934234619
],
[
4.5785298347473145,
1.3836400508880615,
2.5062999725341797
],
[
4.405360221862793,
6.72091007232666,
7.765669822692871
],
[
8.02145004272461,
2.5944700241088867,
2.666879892349243
],
[
6.421800136566162,
8.006719589233398,
6.749750137329102
],
[
8.585969924926758,
-0.126460000872612,
8.639249801635742
],
[
2.1332199573516846,
0.7165399789810181,
4.381140232086182
],
[
2.1837399005889893,
0.2947399914264679,
7.171410083770752
],
[
2.155019998550415,
0.7900500297546387,
1.099429965019226
],
[
1.684939980506897,
2.6572000980377197,
2.2564899921417236
],
[
1.2215700149536133,
7.2027997970581055,
2.932490110397339
],
[
1.7799999713897705,
6.6260199546813965,
8.857390403747559
],
[
7.966700077056885,
5.915719985961914,
3.473860025405884
],
[
6.878260135650635,
2.3585100173950195,
0.35468998551368713
],
[
6.565279960632324,
2.063930034637451,
5.8331298828125
],
[
-0.07735999673604965,
4.988540172576904,
7.525390148162842
],
[
8.114870071411133,
0.6141300201416016,
4.675049781799316
],
[
4.68936014175415,
0.6662300229072571,
8.35060977935791
],
[
2.929650068283081,
4.15939998626709,
4.150090217590332
],
[
0.6189699769020081,
2.859560012817383,
5.1009202003479
],
[
2.566240072250366,
4.168210029602051,
7.227910041809082
],
[
5.235429763793945,
3.900279998779297,
7.945320129394531
],
[
6.035160064697266,
3.9912400245666504,
3.8610799312591553
],
[
0.6778900027275085,
4.987360000610352,
1.3057199716567993
],
[
0.6576099991798401,
2.5739200115203857,
8.345149993896484
],
[
4.735139846801758,
4.5565900802612305,
1.7180099487304688
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9302630961037319669037758011292487405199858387287308248100192394778570745556399892328280164429567244955307114025686163753440152434658954725877943053993828
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.4015680023405006,
-0.6631747749986441,
-1.1145336055804964
],
[
-0.23139303604699019,
0.16962023176958382,
-0.21796192393414585
],
[
-0.47921856760177484,
0.13906043513013758,
0.20705219211437328
],
[
0.22783386767290334,
-0.3157263014377736,
0.25658145569399665
],
[
-0.42861603836867895,
-0.8075738684359404,
0.9724485304622867
],
[
2.0509839288981078,
1.5912789090474204,
-0.1566367801465417
],
[
-0.598106884065585,
0.044681362923242,
-1.210696220626092
],
[
0.05304521941352869,
0.14369147684332076,
0.009025279040677202
],
[
-0.16133234665648338,
-0.9422335495180734,
1.244589178426209
],
[
0.19807954353798057,
-0.2864177634632393,
0.985037076039915
],
[
1.9091913841380697,
0.7275755640998341,
0.2248190768986429
],
[
-0.39262270616570105,
0.16144368771292408,
-0.4193163781832411
],
[
0.28376571902514564,
-0.883912120394564,
-0.2812541739303517
],
[
-0.20153274410214217,
0.08796629286765152,
-0.3194341228843571
],
[
1.8666788280180644,
-6.526638054169432,
-3.5813570986697645
],
[
-0.8025883651582647,
5.887713485100564,
3.8996699377693074
],
[
0.9588496714659269,
0.5122294123711859,
0.07994790770676302
],
[
0.39639172057172806,
0.4902001735068202,
-0.1506056503391169
],
[
-0.396937255298478,
0.21334768403581378,
0.4281275452130879
],
[
1.2227030912100552,
-1.6710890805800058,
-0.3567356333091301
],
[
-0.6358463093165888,
1.769509186468625,
1.775235372698171
],
[
-0.7553545003814907,
0.3532405478448523,
-0.9078551979885209
],
[
1.7170220632777704,
-2.2445581160958725,
-1.517648670518628
],
[
-0.8747348745552433,
-0.17646421355599262,
0.027189281665481582
],
[
-0.28978953049834116,
1.7309289341982954,
-0.7538903238467759
],
[
-0.259038889465764,
0.8971893658758144,
0.5245830233389187
],
[
0.40842658699339907,
0.33178583263706807,
-0.3294557287228518
],
[
-1.3917639197334464,
0.409843534697254,
-1.9656655348220522
],
[
-0.1639733319648101,
-0.32188987760618604,
1.455601777954705
],
[
0.8570181652382688,
-0.0830727406318643,
1.0857170589993044
],
[
-0.07207605464353813,
-1.0348567313348096,
-0.10784613866471526
],
[
-3.6134974277496386,
0.29629866110387604,
0.2152694306433957
]
] | null |
[
[
-9.526305033650853,
-3.3125701207381946,
1.244992091264169
],
[
-3.3125701207381946,
-10.928992642141608,
6.922433605573033
],
[
1.244992091264169,
6.922433605573033,
-17.44850925690021
]
] | true | null | null | -109.57644 | null | 1.736147 | 7.675129 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:51:17 |
1382494286965526276384299939227745443103738678612416693741413405699962606646175294089590480666377407009109734594902923371527101785558202964707088021057342
|
PO_1382494286965526276384299
| null | null | null |
[
"data.003_set.000_10"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11590463019555464179582025462213960628559398844254660324367407561433298015208460179850733383673498170847287053771896439250389147559646320681482089406046687
|
CO_1159046301955546417958202
|
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 |
[
[
4.034756660461426,
0,
0
],
[
0.05879199132323265,
3.8667502403259277,
0
],
[
-0.04657786339521408,
0.08585326373577118,
12.87498950958252
]
] |
[
[
2.3024399280548096,
1.694390058517456,
12.506099700927734
],
[
2.519819974899292,
2.3836400508880615,
3.719130039215088
],
[
1.8682199716567993,
0.09019000083208084,
10.495699882507324
],
[
2.044790029525757,
0.02947000041604042,
1.3200199604034424
],
[
0.1287200003862381,
3.4313700199127197,
12.363900184631348
],
[
3.9954800605773926,
2.1271800994873047,
6.1628499031066895
],
[
3.5129599571228027,
3.8709700107574463,
8.370759963989258
],
[
0.3353799879550934,
0.3750300109386444,
3.6888198852539062
],
[
0.18001000583171844,
1.9741699695587158,
1.6615400314331055
],
[
2.014940023422241,
0.14861999452114105,
6.00832986831665
],
[
1.5051699876785278,
1.8115500211715698,
8.423850059509277
],
[
3.8030800819396973,
1.957990050315857,
10.3858003616333
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13154807484799149499962311216975743879463859328605314795701451005591399346402429107081430311384960941200396804216873491656213936813325535741286867152559671
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.388076869664525,
2.5595820916267398,
-2.350040136579671
],
[
-1.2365316535416135,
-0.3170399539722694,
0.583135882108137
],
[
-0.9226618963705531,
-1.1527769744260572,
-0.498206912375143
],
[
0.07619650719397042,
-3.030476842903177,
4.788499211745592
],
[
1.0840552820848406,
3.0165829908552455,
0.5572610037170163
],
[
0.42622000205502525,
-0.34915792220443026,
-0.39827300431878876
],
[
0.928422154814103,
-0.676954849291522,
-1.156183574255656
],
[
0.9147609789266969,
-0.30654435349589665,
1.2984560947037547
],
[
0.012479912070812268,
-0.19941305335635356,
0.6022840608188863
],
[
-0.682709332875778,
0.3753643645641417,
-0.2005413242249725
],
[
0.22377823862921092,
1.0380258891414693,
-1.355892004654973
],
[
0.5640686846092772,
-0.9571915802529783,
-1.8705002950619811
]
] | null |
[
[
17.201774313652578,
2.1252179783996024,
-4.126106167253705
],
[
2.1252179783996024,
22.040499063989454,
-5.7544926179153375
],
[
-4.126106167253705,
-5.7544926179153375,
29.658377638684726
]
] | true | null | null | -43.345689 | null | 2.074068 | 5.667391 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:55:50 |
489523514229366410426994136648403241684076445929876556147499641299883959217470680845662933017565727607263996909430689288687562276215030844986226732803422
|
PO_4895235142293664104269941
| null | null | null |
[
"data.025_set.000_39"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11613396586304317340170644116586634919812762712741584647195554127822770986268758360866620760931061245545493355203498727907615138577024322202553482155164082
|
CO_1161339658630431734017064
|
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 |
[
[
4.034756660461426,
0,
0
],
[
0.05879199132323265,
3.8667502403259277,
0
],
[
-0.04657786339521408,
0.08585326373577118,
12.87498950958252
]
] |
[
[
2.3024399280548096,
1.694390058517456,
12.506099700927734
],
[
2.519819974899292,
2.3836400508880615,
3.719130039215088
],
[
1.8682199716567993,
0.09019000083208084,
10.495699882507324
],
[
2.044790029525757,
0.02947000041604042,
1.3200199604034424
],
[
0.1287200003862381,
3.4313700199127197,
12.363900184631348
],
[
3.9954800605773926,
2.1271800994873047,
6.1628499031066895
],
[
3.5129599571228027,
3.8709700107574463,
8.370759963989258
],
[
0.3353799879550934,
0.3750300109386444,
3.6888198852539062
],
[
0.18001000583171844,
1.9741699695587158,
1.6615400314331055
],
[
2.014940023422241,
0.14861999452114105,
6.00832986831665
],
[
1.5051699876785278,
1.8115500211715698,
8.423850059509277
],
[
3.8030800819396973,
1.957990050315857,
10.3858003616333
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13154807484799149499962311216975743879463859328605314795701451005591399346402429107081430311384960941200396804216873491656213936813325535741286867152559671
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.5566740036010742,
2.6427249908447266,
-2.3855679035186768
],
[
-1.3912689685821533,
-0.4449560046195984,
0.6441770195960999
],
[
-0.9646790027618408,
-1.2874900102615356,
-0.5552330017089844
],
[
0.19700799882411957,
-3.0580360889434814,
4.988410949707031
],
[
1.063038945198059,
3.262363910675049,
0.6055049896240234
],
[
0.4029420018196106,
-0.37724098563194275,
-0.471125990152359
],
[
1.0716500282287598,
-0.6628739833831787,
-1.2473620176315308
],
[
0.8461400270462036,
-0.3889079988002777,
1.4163039922714233
],
[
0.05407499894499779,
-0.21136100590229034,
0.6286910176277161
],
[
-0.6926940083503723,
0.40566301345825195,
-0.2193550020456314
],
[
0.36284399032592773,
1.150738000869751,
-1.501230001449585
],
[
0.6076200008392334,
-1.0306240320205688,
-1.9032150506973267
]
] | null |
[
[
26.500789642333984,
1.8934606313705444,
-4.267602920532227
],
[
1.8934606313705444,
31.22347068786621,
-5.789409160614014
],
[
-4.267602920532227,
-5.789409160614014,
37.729618072509766
]
] | true | null | null | -34.567509 | null | 2.199009 | 5.854455 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:55:50 |
6194048176125297987505831971100132693011175889467182701397733760668438942319848010858855445615352082039460722207402433799483906063143357649062690588877261
|
PO_6194048176125297987505831
| null | null | null |
[
"data.025_set.000_39"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:27 |
11613396586304317340170644116586634919812762712741584647195554127822770986268758360866620760931061245545493355203498727907615138577024322202553482155164082
|
CO_1161339658630431734017064
|
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 |
[
[
2.782231569290161,
0,
0
],
[
1.410738468170166,
2.4126498699188232,
0
],
[
0.12577897310256958,
0.12953609228134155,
11.68371868133545
]
] |
[
[
1.5117599964141846,
0.9415199756622314,
10.503000259399414
],
[
2.8785600662231445,
0.12261000275611877,
8.721349716186523
],
[
0.03912999853491783,
0.03525000065565109,
0.6801199913024902
],
[
1.4621299505233765,
0.8017899990081787,
6.703219890594482
],
[
1.4428900480270386,
2.4293200969696045,
4.500259876251221
],
[
1.409600019454956,
0.8613499999046326,
2.459239959716797
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12933871139196030502189136751206424732527601720288133027245497601571145725552779632337987450288090490310208067703656464606147760448328163751880111243789360
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.025028850993506383,
0.07222977709440839,
2.1946584804259675
],
[
0.14703275019903458,
-0.20737307437600827,
-6.081653857989909
],
[
-0.40759592621148233,
-0.04284732450536413,
-2.259726878173669
],
[
0.047959045267444114,
0.3753627382086885,
-2.825181081121844
],
[
0.04543500073625018,
0.09752598111848872,
2.3093584490630166
],
[
0.1421392843627374,
-0.2948981161666649,
6.6625448877964395
]
] | null |
[
[
48.7378586864798,
0.40838131074309103,
-1.2215235551406038
],
[
0.40838131074309103,
48.09682127099683,
-1.418742137288314
],
[
-1.2215235551406038,
-1.418742137288314,
77.35175685539531
]
] | true | null | null | -14.376646 | null | 3.735401 | 6.670583 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:24:13 |
7264276182552211380841544798258085294652140979787219298083614300119030145434070213179068096317743134612611878316097012185820440867404817121578262129445411
|
PO_7264276182552211380841544
| null | null | null |
[
"data.037_set.000_52"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1164326174216922055271593295753868469842794309497990835782831294623736631497507834119702760931466074488010226568509523606354451473943532732078921474945412
|
CO_1164326174216922055271593
|
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 |
[
[
2.782231569290161,
0,
0
],
[
1.410738468170166,
2.4126498699188232,
0
],
[
0.12577897310256958,
0.12953609228134155,
11.68371868133545
]
] |
[
[
1.5117599964141846,
0.9415199756622314,
10.503000259399414
],
[
2.8785600662231445,
0.12261000275611877,
8.721349716186523
],
[
0.03912999853491783,
0.03525000065565109,
0.6801199913024902
],
[
1.4621299505233765,
0.8017899990081787,
6.703219890594482
],
[
1.4428900480270386,
2.4293200969696045,
4.500259876251221
],
[
1.409600019454956,
0.8613499999046326,
2.459239959716797
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12933871139196030502189136751206424732527601720288133027245497601571145725552779632337987450288090490310208067703656464606147760448328163751880111243789360
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.012132000178098679,
0.0730379968881607,
2.1964380741119385
],
[
0.1531360000371933,
-0.1966100037097931,
-6.102478981018066
],
[
-0.3866319954395294,
-0.04546799883246422,
-2.25946307182312
],
[
0.04236000031232834,
0.3628009855747223,
-2.8664960861206055
],
[
0.052698999643325806,
0.09332200139760971,
2.351447105407715
],
[
0.1263040006160736,
-0.2870829999446869,
6.680552959442139
]
] | null |
[
[
55.257225036621094,
0.4416908025741577,
-1.2125965356826782
],
[
0.4416908025741577,
54.56774139404297,
-1.383009910583496
],
[
-1.2125965356826782,
-1.383009910583496,
84.59158325195312
]
] | true | null | null | -8.67812 | null | 3.754913 | 6.687911 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:24:13 |
11435810455835333881975189945700043269725636331189018405693091858021981340266013051227917175763572757783872269872869875550457383505478119501429301266105354
|
PO_1143581045583533388197518
| null | null | null |
[
"data.037_set.000_52"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1164326174216922055271593295753868469842794309497990835782831294623736631497507834119702760931466074488010226568509523606354451473943532732078921474945412
|
CO_1164326174216922055271593
|
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 |
[
[
8.539965629577637,
0,
0
],
[
-0.1731593906879425,
8.084247589111328,
0
],
[
0.04909925162792206,
-0.20062267780303955,
8.433809280395508
]
] |
[
[
8.498909950256348,
3.828779935836792,
8.420949935913086
],
[
-0.08276999741792679,
5.906320095062256,
6.334740161895752
],
[
2.0008699893951416,
6.074689865112305,
0.016499999910593033
],
[
2.015199899673462,
5.94143009185791,
4.20835018157959
],
[
0.007160000037401915,
0.005549999885261059,
0.0009399999980814755
],
[
6.271940231323242,
7.933760166168213,
6.324530124664307
],
[
-0.1450600028038025,
7.978730201721191,
4.2172698974609375
],
[
6.325550079345703,
3.9883899688720703,
2.109220027923584
],
[
4.081389904022217,
8.070679664611816,
0.0016799999866634607
],
[
6.426760196685791,
-0.02938999980688095,
2.1155200004577637
],
[
4.2515997886657715,
1.8657900094985962,
6.3161702156066895
],
[
4.234650135040283,
1.9805899858474731,
2.101439952850342
],
[
2.170569896697998,
-0.13639000058174133,
6.329249858856201
],
[
4.297329902648926,
-0.09692999720573425,
4.2143402099609375
],
[
6.293290138244629,
5.967249870300293,
4.221879959106445
],
[
8.506420135498047,
1.9599499702453613,
2.09621000289917
],
[
6.337540149688721,
5.8600897789001465,
8.43196964263916
],
[
6.403369903564453,
1.931920051574707,
4.194829940795898
],
[
4.152949810028076,
6.017730236053467,
2.0893499851226807
],
[
0.003010000102221966,
1.897420048713684,
6.3396501541137695
],
[
2.090630054473877,
3.8905699253082275,
6.333010196685791
],
[
2.1150200366973877,
1.9246400594711304,
4.213469982147217
],
[
2.0708398818969727,
3.9844000339508057,
2.120759963989258
],
[
2.100519895553589,
2.0266900062561035,
0.001290000043809414
],
[
4.207900047302246,
3.923460006713867,
4.207930088043213
],
[
4.225599765777588,
3.8418099880218506,
8.433199882507324
],
[
8.413430213928223,
5.994880199432373,
2.1070499420166016
],
[
1.9859000444412231,
8.029410362243652,
2.116650104522705
],
[
8.467180252075195,
3.9416399002075195,
4.211929798126221
],
[
6.370649814605713,
2.0234100818634033,
0.0076299998909235
],
[
6.35129976272583,
3.886590003967285,
6.3254499435424805
],
[
4.168499946594238,
5.9062299728393555,
6.325900077819824
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
605393083541775644984851379499393927134077755925514010367949813656676082599945505345771002972213795025026171760808045278821247028327771192750499481762817
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.04966021549918101,
0.10221565811969491,
0.10760388746516898
],
[
-0.00601480757861864,
0.03429479972726641,
-0.024290469177708218
],
[
-0.053480995526866255,
-0.08504272470177761,
-0.044222362304805106
],
[
0.06293787545060989,
0.09988116773829359,
0.06925426723609035
],
[
-0.013259335689785847,
-0.04134589509380716,
-0.025451052508403776
],
[
-0.00544343190232648,
0.051285680414931194,
0.012768928794736206
],
[
0.015082448277868293,
0.018997297508430405,
0.04998560187985438
],
[
-0.009341880169747475,
0.06557780733083858,
-0.01568183811812003
],
[
0.11675384311453102,
0.08448834966942942,
-0.03017781176856643
],
[
-0.0649420187187047,
-0.131703340441604,
-0.05379288619279844
],
[
0.10038633603892752,
0.0025015663355275304,
0.03852632078965204
],
[
0.01860060927156924,
-0.07991725513721709,
-0.03696419028246609
],
[
-0.024915222135675662,
-0.08196503277761673,
-0.07388708101210378
],
[
-0.007551545768756529,
-0.051189439494702525,
-0.003173501769499344
],
[
-0.02242958733781107,
-0.012098257126710203,
-0.017195140150011803
],
[
0.09740069287234042,
0.06444922394125197,
0.037596540741294204
],
[
-0.03137814347026799,
0.03569208101727051,
0.022207027913947606
],
[
-0.041598107998788714,
-0.04647150572915922,
0.12978721900549176
],
[
0.05674854938177228,
0.006342681824299799,
0.08704362141274696
],
[
-0.050098575914848065,
-0.15162562214110759,
-0.11990887588874277
],
[
0.0172060769165956,
0.05621758065961992,
-0.018847259944706436
],
[
-0.05414356001353589,
-0.042890244642176764,
0.00938502742464084
],
[
-0.06358418567448128,
0.0010675404230029188,
-0.0635029288975522
],
[
-0.019445489420718342,
-0.015040662397777484,
0.04461936269147258
],
[
0.03116344486746119,
0.10981385440408326,
0.05675297161248199
],
[
0.05108715067355732,
0.00667865811865568,
-0.03730365426402755
],
[
0.01624023282603789,
0.04456918440865506,
-0.019702206864600842
],
[
-0.05392015461976647,
0.01531035120008651,
0.04013103898196511
],
[
0.019694407946455616,
-0.005129590769672393,
0.011802412936814029
],
[
-0.10284676828260307,
-0.06730335994032048,
-0.06871174264231511
],
[
-0.04423779305927099,
0.00008069629631381756,
-0.022332205420441904
],
[
0.015705712503548075,
0.012242744847736402,
-0.04228400907295672
]
] | null |
[
[
-24.921303750308812,
1.753016580881101,
-0.08407686429373956
],
[
1.753016580881101,
-24.3864872678537,
2.3052483054926336
],
[
-0.08407686429373956,
2.3052483054926336,
-24.14696989669234
]
] | true | null | null | -123.246356 | null | 0.08865 | 0.199696 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:22:16 |
1597204633298464192360636814610238085166968229097578088587717255057464887416854051392965136040215355505313184531544513627258666062243131327616514823071032
|
PO_1597204633298464192360636
| null | null | null |
[
"deepmd_set.000_217"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11668907534153142380204834474360154678977613898868742254360919788576881190020727814317234731426365924080249678108214865337212819970648464389192970484948820
|
CO_1166890753415314238020483
|
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 |
[
[
8.539965629577637,
0,
0
],
[
-0.1731593906879425,
8.084247589111328,
0
],
[
0.04909925162792206,
-0.20062267780303955,
8.433809280395508
]
] |
[
[
8.498909950256348,
3.828779935836792,
8.420949935913086
],
[
-0.08276999741792679,
5.906320095062256,
6.334740161895752
],
[
2.0008699893951416,
6.074689865112305,
0.016499999910593033
],
[
2.015199899673462,
5.94143009185791,
4.20835018157959
],
[
0.007160000037401915,
0.005549999885261059,
0.0009399999980814755
],
[
6.271940231323242,
7.933760166168213,
6.324530124664307
],
[
-0.1450600028038025,
7.978730201721191,
4.2172698974609375
],
[
6.325550079345703,
3.9883899688720703,
2.109220027923584
],
[
4.081389904022217,
8.070679664611816,
0.0016799999866634607
],
[
6.426760196685791,
-0.02938999980688095,
2.1155200004577637
],
[
4.2515997886657715,
1.8657900094985962,
6.3161702156066895
],
[
4.234650135040283,
1.9805899858474731,
2.101439952850342
],
[
2.170569896697998,
-0.13639000058174133,
6.329249858856201
],
[
4.297329902648926,
-0.09692999720573425,
4.2143402099609375
],
[
6.293290138244629,
5.967249870300293,
4.221879959106445
],
[
8.506420135498047,
1.9599499702453613,
2.09621000289917
],
[
6.337540149688721,
5.8600897789001465,
8.43196964263916
],
[
6.403369903564453,
1.931920051574707,
4.194829940795898
],
[
4.152949810028076,
6.017730236053467,
2.0893499851226807
],
[
0.003010000102221966,
1.897420048713684,
6.3396501541137695
],
[
2.090630054473877,
3.8905699253082275,
6.333010196685791
],
[
2.1150200366973877,
1.9246400594711304,
4.213469982147217
],
[
2.0708398818969727,
3.9844000339508057,
2.120759963989258
],
[
2.100519895553589,
2.0266900062561035,
0.001290000043809414
],
[
4.207900047302246,
3.923460006713867,
4.207930088043213
],
[
4.225599765777588,
3.8418099880218506,
8.433199882507324
],
[
8.413430213928223,
5.994880199432373,
2.1070499420166016
],
[
1.9859000444412231,
8.029410362243652,
2.116650104522705
],
[
8.467180252075195,
3.9416399002075195,
4.211929798126221
],
[
6.370649814605713,
2.0234100818634033,
0.0076299998909235
],
[
6.35129976272583,
3.886590003967285,
6.3254499435424805
],
[
4.168499946594238,
5.9062299728393555,
6.325900077819824
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
605393083541775644984851379499393927134077755925514010367949813656676082599945505345771002972213795025026171760808045278821247028327771192750499481762817
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.05376400053501129,
0.1113009974360466,
0.11987300217151642
],
[
-0.014752999879419804,
0.03863700106739998,
-0.03158700093626976
],
[
-0.05109500139951706,
-0.09441299736499786,
-0.05599600076675415
],
[
0.07513900101184845,
0.11267700046300888,
0.07731299847364426
],
[
-0.017736999318003654,
-0.04399999976158142,
-0.025200000032782555
],
[
-0.006868999917060137,
0.05259700119495392,
0.013249999843537807
],
[
0.013914999552071095,
0.02163200080394745,
0.052237000316381454
],
[
-0.006128000095486641,
0.06836999952793121,
-0.020445000380277634
],
[
0.13295899331569672,
0.09484899789094925,
-0.03371899947524071
],
[
-0.07140699774026871,
-0.14793899655342102,
-0.06116800010204315
],
[
0.1139179989695549,
0.0034650000743567944,
0.043841999024152756
],
[
0.02407900057733059,
-0.08859699964523315,
-0.03297099843621254
],
[
-0.024568000808358192,
-0.092910997569561,
-0.07857000082731247
],
[
-0.008899999782443047,
-0.05347000062465668,
-0.001563000027090311
],
[
-0.020534999668598175,
-0.014808000065386295,
-0.0202380008995533
],
[
0.1036899983882904,
0.07177399843931198,
0.04714199900627136
],
[
-0.04229399934411049,
0.037925999611616135,
0.021740000694990158
],
[
-0.05384400114417076,
-0.0557899996638298,
0.14830000698566437
],
[
0.058382000774145126,
0.0029279999434947968,
0.10401800274848938
],
[
-0.057982999831438065,
-0.16972100734710693,
-0.13353699445724487
],
[
0.013497999869287014,
0.05770200118422508,
-0.025172999128699303
],
[
-0.053676001727581024,
-0.046473000198602676,
0.012500000186264515
],
[
-0.0742570012807846,
0.005193999968469143,
-0.07478100061416626
],
[
-0.02411700040102005,
-0.020080000162124634,
0.044238001108169556
],
[
0.031158000230789185,
0.12304499745368958,
0.06297200173139572
],
[
0.058132000267505646,
0.008716999553143978,
-0.038823001086711884
],
[
0.02163100056350231,
0.056671999394893646,
-0.01693600043654442
],
[
-0.06378699839115143,
0.01590700075030327,
0.03591899946331978
],
[
0.02688100002706051,
-0.004792000167071819,
0.01559900026768446
],
[
-0.11311300098896027,
-0.07083500176668167,
-0.0792120024561882
],
[
-0.043515000492334366,
0.0033549999352544546,
-0.02427699975669384
],
[
0.02146800048649311,
0.017064999788999557,
-0.04471199959516525
]
] | null |
[
[
-7.385339260101318,
2.3715896606445312,
-0.27030834555625916
],
[
2.3715896606445312,
-3.8617146015167236,
3.0428051948547363
],
[
-0.27030834555625916,
3.0428051948547363,
-5.792057514190674
]
] | true | null | null | -102.872467 | null | 0.098532 | 0.223605 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:22:16 |
3358289755783569796501448935250194704530700792545463949362503761857117252864862828981234744129198989699878552093114460900977018181013781197102146666861933
|
PO_3358289755783569796501448
| null | null | null |
[
"deepmd_set.000_217"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11668907534153142380204834474360154678977613898868742254360919788576881190020727814317234731426365924080249678108214865337212819970648464389192970484948820
|
CO_1166890753415314238020483
|
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 |
[
[
8.099273681640625,
0,
0
],
[
-0.16992278397083282,
7.851443767547607,
0
],
[
-0.08857279270887375,
0.03199201077222824,
8.1096830368042
]
] |
[
[
7.832819938659668,
7.8592000007629395,
4.053199768066406
],
[
1.828819990158081,
5.928450107574463,
6.107500076293945
],
[
4.022280216217041,
0.04301999881863594,
4.020890235900879
],
[
5.963009834289551,
1.968649983406067,
6.098269939422607
],
[
1.9396899938583374,
2.0014400482177734,
2.077820062637329
],
[
5.916210174560547,
5.9452900886535645,
2.0074400901794434
],
[
1.9336199760437012,
1.9863300323486328,
6.128170013427734
],
[
7.916840076446533,
3.966830015182495,
8.10746955871582
],
[
3.8267300128936768,
7.880420207977295,
8.099940299987793
],
[
7.9610700607299805,
3.934619903564453,
4.017459869384766
],
[
5.893970012664795,
5.8889899253845215,
6.068309783935547
],
[
6.026020050048828,
1.9540899991989136,
1.9873100519180298
],
[
3.9443600177764893,
3.9510700702667236,
4.072390079498291
],
[
-0.15307000279426575,
7.848239898681641,
0.005840000230818987
],
[
3.8736801147460938,
3.9183199405670166,
8.061989784240723
],
[
1.8403600454330444,
5.8860602378845215,
2.06289005279541
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7837262955662395644587548446677647087427162199224395774060656678455690784233532259410995816549978601985772617642344495721910089535587442401603705398988363
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.09510400146245956,
-0.03170600160956383,
-0.03082199953496456
],
[
-0.007548000197857618,
0.016806000843644142,
0.08862599730491638
],
[
0.04188099876046181,
0.034669000655412674,
-0.07143300026655197
],
[
-0.04115299880504608,
-0.015540000051259995,
0.03478499874472618
],
[
-0.0484980009496212,
0.06714200228452682,
0.09640900045633316
],
[
0.013069000095129013,
0.1313840001821518,
-0.0005440000095404685
],
[
0.07100199908018112,
0.013178999535739422,
0.12647399306297302
],
[
-0.012578999623656273,
0.0054410002194345,
0.004242999944835901
],
[
0.09948500245809555,
0.02352200075984001,
-0.0320889987051487
],
[
0.020961999893188477,
0.0027199999894946814,
-0.10754500329494476
],
[
0.017993999645113945,
-0.05066400021314621,
-0.0374159999191761
],
[
0.032249998301267624,
-0.07146699726581573,
-0.04423400014638901
],
[
0.010226000100374222,
0.012738999910652637,
0.04326299950480461
],
[
-0.0036849998869001865,
-0.012477000243961811,
0.001276999944821
],
[
-0.0008459999808110297,
-0.0941300019621849,
-0.13793599605560303
],
[
-0.09739899635314941,
-0.03160899877548218,
0.06690499931573868
]
] | null |
[
[
-42.60453796386719,
-1.0781248807907104,
-0.6241472363471985
],
[
-1.0781248807907104,
-42.978275299072266,
0.17712533473968506
],
[
-0.6241472363471985,
0.17712533473968506,
-42.64208984375
]
] | true | null | null | -31.67469 | null | 0.09258 | 0.166996 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:14:35 |
7410633956575705236811768421782922164530930893634031070575217046370497422720701265134317452610264533729293396933842208308355576691005114586468904500112166
|
PO_7410633956575705236811768
| null | null | null |
[
"deepmd_set.000_739"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11671408960139194055245423537392897351830887725617915709026802122091583453751775699573228467511919812064909989755030184367541786529139560328047739665274566
|
CO_1167140896013919405524542
|
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 |
[
[
8.099273681640625,
0,
0
],
[
-0.16992278397083282,
7.851443767547607,
0
],
[
-0.08857279270887375,
0.03199201077222824,
8.1096830368042
]
] |
[
[
7.832819938659668,
7.8592000007629395,
4.053199768066406
],
[
1.828819990158081,
5.928450107574463,
6.107500076293945
],
[
4.022280216217041,
0.04301999881863594,
4.020890235900879
],
[
5.963009834289551,
1.968649983406067,
6.098269939422607
],
[
1.9396899938583374,
2.0014400482177734,
2.077820062637329
],
[
5.916210174560547,
5.9452900886535645,
2.0074400901794434
],
[
1.9336199760437012,
1.9863300323486328,
6.128170013427734
],
[
7.916840076446533,
3.966830015182495,
8.10746955871582
],
[
3.8267300128936768,
7.880420207977295,
8.099940299987793
],
[
7.9610700607299805,
3.934619903564453,
4.017459869384766
],
[
5.893970012664795,
5.8889899253845215,
6.068309783935547
],
[
6.026020050048828,
1.9540899991989136,
1.9873100519180298
],
[
3.9443600177764893,
3.9510700702667236,
4.072390079498291
],
[
-0.15307000279426575,
7.848239898681641,
0.005840000230818987
],
[
3.8736801147460938,
3.9183199405670166,
8.061989784240723
],
[
1.8403600454330444,
5.8860602378845215,
2.06289005279541
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7837262955662395644587548446677647087427162199224395774060656678455690784233532259410995816549978601985772617642344495721910089535587442401603705398988363
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.0727402434670495,
-0.0207088310165366,
-0.01756851480047892
],
[
-0.006241764241970989,
0.014346527024691094,
0.06078727997478954
],
[
0.03370031310677214,
0.02546323804877708,
-0.04856693403617344
],
[
-0.02482570416388197,
-0.012512202197184427,
0.02749645069345823
],
[
-0.031948238808497495,
0.04175422259117775,
0.06467551169090965
],
[
0.010444629126128955,
0.08808154541605787,
-0.006838499226569331
],
[
0.050734331046915514,
0.008739114673020985,
0.09003503527950837
],
[
-0.013728516955143025,
0.0015867351383901732,
0.007035286403016975
],
[
0.06811635601834988,
0.018087508637336866,
-0.012226275691715225
],
[
0.00784914922274827,
-0.00019314054935920056,
-0.07571502024626281
],
[
0.013565232072490229,
-0.03581064532915969,
-0.029699757439980524
],
[
0.02217316772776161,
-0.044099181166126655,
-0.036732987937414426
],
[
0.0150587100081545,
0.009463274054404046,
0.03241342769362397
],
[
-0.00426396683841181,
-0.008613664583917206,
-0.0008979429388968783
],
[
-0.00399408105989893,
-0.062245960546895254,
-0.0974849617431518
],
[
-0.06384237172015686,
-0.023329535935193314,
0.04325089267216793
]
] | null |
[
[
-45.98772949835669,
-0.7253366751137917,
-0.4152001908359161
],
[
-0.7253366751137917,
-46.39218381704223,
0.0836645556375169
],
[
-0.4152001908359161,
0.0836645556375169,
-46.008208669300856
]
] | true | null | null | -40.136179 | null | 0.064748 | 0.115732 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:14:35 |
4455348139130754718266497846553860929153160558767462299028911529029519969152164693095314160947230442261578279161073071672798916724069711298182990462503698
|
PO_4455348139130754718266497
| null | null | null |
[
"deepmd_set.000_739"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11671408960139194055245423537392897351830887725617915709026802122091583453751775699573228467511919812064909989755030184367541786529139560328047739665274566
|
CO_1167140896013919405524542
|
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 |
[
[
6.466763496398926,
0,
0
],
[
3.159359931945801,
5.497191429138184,
0
],
[
0.06404794007539749,
0.11647535860538483,
10.06429386138916
]
] |
[
[
3.5388400554656982,
3.386159896850586,
7.070940017700195
],
[
5.787380218505859,
0.36807000637054443,
4.679739952087402
],
[
3.4667201042175293,
1.9347000122070312,
9.772640228271484
],
[
3.6893999576568604,
2.3308799266815186,
4.418220043182373
],
[
7.571660041809082,
4.931059837341309,
0.5310900211334229
],
[
7.258910179138184,
3.0678598880767822,
5.34266996383667
],
[
6.491079807281494,
3.7479300498962402,
8.10534954071045
],
[
3.497999906539917,
0.4855000078678131,
6.837759971618652
],
[
5.02016019821167,
4.836540222167969,
5.393640041351318
],
[
4.942070007324219,
5.24029016494751,
9.500340461730957
],
[
5.1003499031066895,
1.6690499782562256,
1.7008600234985352
],
[
8.59496021270752,
5.426109790802002,
8.726710319519043
],
[
7.8628997802734375,
2.6398301124572754,
2.999269962310791
],
[
3.824389934539795,
4.60483980178833,
2.2988200187683105
],
[
7.185870170593262,
2.0631000995635986,
0.25380998849868774
],
[
6.532519817352295,
5.502260208129883,
2.8887999057769775
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7754705227601276635826786844226003348220534884031285268119378965865963890708103110288400333782024174323621577037076946137732346076141121062617262250853746
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.4055370092391968,
-0.318244993686676,
0.7590559720993042
],
[
0.060784000903367996,
0.08107999712228775,
-0.16996000707149506
],
[
-0.4106700122356415,
1.2198749780654907,
-1.3968709707260132
],
[
0.3802169859409332,
0.08655700087547302,
0.36674898862838745
],
[
-5.400004863739014,
-4.283936977386475,
10.671119689941406
],
[
-0.44595101475715637,
0.5097280144691467,
2.417073965072632
],
[
0.24418899416923523,
-2.2287631034851074,
-0.6203160285949707
],
[
1.6323570013046265,
2.5889999866485596,
0.2842079997062683
],
[
-1.4765169620513916,
-0.9301419854164124,
-2.2626280784606934
],
[
-1.5585930347442627,
0.1998409926891327,
0.7390850186347961
],
[
0.5262920260429382,
1.4123159646987915,
2.0874099731445312
],
[
7.064589977264404,
2.223881959915161,
-11.15899658203125
],
[
0.09640499949455261,
-0.26797398924827576,
-2.8017640113830566
],
[
0.04985100030899048,
-0.07817800343036652,
0.21584700047969818
],
[
0.7238039970397949,
0.3849709928035736,
-0.4977479875087738
],
[
-1.0812150239944458,
-0.6000120043754578,
1.3677350282669067
]
] | null |
[
[
1.0217933654785156,
4.458245754241943,
-11.915785789489746
],
[
4.458245754241943,
-5.103214263916016,
-1.3184154033660889
],
[
-11.915785789489746,
-1.3184154033660889,
20.257354736328125
]
] | true | null | null | -42.509693 | null | 3.161253 | 13.393181 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:07:10 |
5624756879220892508694643830189020834315410376010101795217000738321027778877591576685160175751193902010407153764940147332484109536899334295751281776453701
|
PO_5624756879220892508694643
| null | null | null |
[
"data.014_set.000_16"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1169792207639007138817801026856350069313436006310304094789707480184524262749639465084782291214002624105165812568077750974570067298495910942829506225675250
|
CO_1169792207639007138817801
|
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 |
[
[
6.466763496398926,
0,
0
],
[
3.159359931945801,
5.497191429138184,
0
],
[
0.06404794007539749,
0.11647535860538483,
10.06429386138916
]
] |
[
[
3.5388400554656982,
3.386159896850586,
7.070940017700195
],
[
5.787380218505859,
0.36807000637054443,
4.679739952087402
],
[
3.4667201042175293,
1.9347000122070312,
9.772640228271484
],
[
3.6893999576568604,
2.3308799266815186,
4.418220043182373
],
[
7.571660041809082,
4.931059837341309,
0.5310900211334229
],
[
7.258910179138184,
3.0678598880767822,
5.34266996383667
],
[
6.491079807281494,
3.7479300498962402,
8.10534954071045
],
[
3.497999906539917,
0.4855000078678131,
6.837759971618652
],
[
5.02016019821167,
4.836540222167969,
5.393640041351318
],
[
4.942070007324219,
5.24029016494751,
9.500340461730957
],
[
5.1003499031066895,
1.6690499782562256,
1.7008600234985352
],
[
8.59496021270752,
5.426109790802002,
8.726710319519043
],
[
7.8628997802734375,
2.6398301124572754,
2.999269962310791
],
[
3.824389934539795,
4.60483980178833,
2.2988200187683105
],
[
7.185870170593262,
2.0631000995635986,
0.25380998849868774
],
[
6.532519817352295,
5.502260208129883,
2.8887999057769775
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7754705227601276635826786844226003348220534884031285268119378965865963890708103110288400333782024174323621577037076946137732346076141121062617262250853746
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.39103594418511645,
-0.36646172375210173,
0.7232563106506446
],
[
0.10649122499033685,
0.06602107825808884,
-0.05565504275737815
],
[
-0.47048357377348876,
1.3921987406227874,
-1.2522850630647862
],
[
0.42602470753873467,
0.07823420959134023,
0.3357351684830215
],
[
-5.36364890000989,
-4.2211802569798085,
10.635828504215326
],
[
-0.5229853588463763,
0.30948289655733774,
2.3965431407077307
],
[
0.25493851173172344,
-2.3819372586015546,
-0.5113869274476036
],
[
1.559999406174166,
2.6038710527936315,
0.23935263095807796
],
[
-1.4909285319355168,
-0.8113880474891407,
-2.186855435269102
],
[
-1.589711058117512,
0.19133834227287716,
0.8346114286112785
],
[
0.4712431134869811,
1.529342872277492,
1.9151781801479364
],
[
7.091249394740178,
2.1653050021520523,
-11.243763447528961
],
[
0.13322016750473678,
-0.2947078768247774,
-2.703010179555311
],
[
0.14725454535656712,
-0.10262584836543899,
0.11251876267732336
],
[
0.7476436127960795,
0.4667832798971441,
-0.47851335424994834
],
[
-1.1092702557438678,
-0.6242776321510909,
1.2384452936194212
]
] | null |
[
[
-7.440477036124273,
4.567649390357177,
-11.348269191176115
],
[
4.567649390357177,
-12.900038030294354,
-1.3037327372070273
],
[
-11.348269191176115,
-1.3037327372070273,
12.679372253640203
]
] | true | null | null | -51.868239 | null | 3.148214 | 13.468355 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:07:10 |
5244328222839487631535290927064506273111728180627290186175802388889904138752626042117997148740856618126708761064305538848607452329718945893501700372717074
|
PO_5244328222839487631535290
| null | null | null |
[
"data.014_set.000_16"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1169792207639007138817801026856350069313436006310304094789707480184524262749639465084782291214002624105165812568077750974570067298495910942829506225675250
|
CO_1169792207639007138817801
|
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 |
[
[
7.50019645690918,
0,
0
],
[
-8.339999908457685e-7,
7.500197887420654,
0
],
[
0.000006351000138238305,
-0.0000063640000007580966,
7.500200271606445
]
] |
[
[
2.345410108566284,
1.5402899980545044,
3.0391900539398193
],
[
4.3303399085998535,
2.2869999408721924,
1.4591399431228638
],
[
1.3647600412368774,
3.2099099159240723,
1.3362900018692017
],
[
5.593279838562012,
4.770269870758057,
3.4357399940490723
],
[
0.45087000727653503,
4.989999771118164,
7.145209789276123
],
[
5.773200035095215,
3.588550090789795,
6.506879806518555
],
[
0.29471999406814575,
0.4905099868774414,
0.12615999579429626
],
[
5.159689903259277,
0.8160200119018555,
5.969580173492432
],
[
2.760279893875122,
6.817160129547119,
5.417920112609863
],
[
4.563049793243408,
7.4786601066589355,
2.617990016937256
],
[
4.940780162811279,
5.827060222625732,
0.11381000280380249
],
[
1.7583099603652954,
4.259640216827393,
4.127439975738525
],
[
6.684899806976318,
6.369100093841553,
4.563300132751465
],
[
4.195340156555176,
2.7186999320983887,
4.419260025024414
],
[
2.9678399562835693,
3.937809944152832,
6.886760234832764
],
[
6.818880081176758,
0.9009000062942505,
2.836980104446411
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11742429995306773615429135799518697510646705232198851218637188137365481766574901364807166892746915821542788865810396136505694014823088025556153202707581275
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.8648222972704136,
-1.373121018322447,
0.8174046785559868
],
[
0.738064242475398,
1.4541603635499762,
-1.4296095609838075
],
[
-0.9065870360182141,
-0.18536939935340266,
0.4304377161021197
],
[
-3.5217968464162,
-4.821726404677844,
-4.12920131541215
],
[
-0.1596478884826079,
1.1344349178039255,
-0.5354087944801672
],
[
-0.10489520252494774,
-1.040717350896699,
-0.10351844547189945
],
[
-0.397763964898314,
-0.07066407989549352,
0.04703473653981085
],
[
0.2844001232328908,
-0.6755035758379337,
0.8832643424264903
],
[
-0.012401794778305414,
-0.1724237775845981,
-0.11928493694043617
],
[
-1.9377749067966072,
-2.508930462651961,
0.060944649177425314
],
[
0.07073513842489981,
1.0905305273713786,
0.39322871186231667
],
[
0.07429406300910216,
0.15053593846863145,
0.13208984197193224
],
[
3.9563149749453634,
4.726184395541632,
4.432771730443296
],
[
0.04291937573201829,
0.569211704953328,
0.3710445013911767
],
[
0.6226634367820526,
0.18665097048432527,
-0.7232915400368886
],
[
3.116300754428128,
1.5367469977274473,
-0.5279064343544956
]
] | null |
[
[
-9.25622162960747,
8.082740062761985,
4.158737238016682
],
[
8.082740062761985,
-7.467145708109239,
2.08625185656519
],
[
4.158737238016682,
2.08625185656519,
-15.192757334285307
]
] | true | null | null | -49.20746 | null | 2.14315 | 7.592016 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:35:54 |
6089344233003667984893311310858720876851817333052232404024283564164423367868584059136856712394414857932372208679203892506456033240212677020081879293836100
|
PO_6089344233003667984893311
| null | null | null |
[
"data.016_set.000_29"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11716345480506706753860930508689485512912392720933617853285086969968856363143443579599455215951335416718426245248643180035873506972469576053327553471030400
|
CO_1171634548050670675386093
|
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 |
[
[
7.50019645690918,
0,
0
],
[
-8.339999908457685e-7,
7.500197887420654,
0
],
[
0.000006351000138238305,
-0.0000063640000007580966,
7.500200271606445
]
] |
[
[
2.345410108566284,
1.5402899980545044,
3.0391900539398193
],
[
4.3303399085998535,
2.2869999408721924,
1.4591399431228638
],
[
1.3647600412368774,
3.2099099159240723,
1.3362900018692017
],
[
5.593279838562012,
4.770269870758057,
3.4357399940490723
],
[
0.45087000727653503,
4.989999771118164,
7.145209789276123
],
[
5.773200035095215,
3.588550090789795,
6.506879806518555
],
[
0.29471999406814575,
0.4905099868774414,
0.12615999579429626
],
[
5.159689903259277,
0.8160200119018555,
5.969580173492432
],
[
2.760279893875122,
6.817160129547119,
5.417920112609863
],
[
4.563049793243408,
7.4786601066589355,
2.617990016937256
],
[
4.940780162811279,
5.827060222625732,
0.11381000280380249
],
[
1.7583099603652954,
4.259640216827393,
4.127439975738525
],
[
6.684899806976318,
6.369100093841553,
4.563300132751465
],
[
4.195340156555176,
2.7186999320983887,
4.419260025024414
],
[
2.9678399562835693,
3.937809944152832,
6.886760234832764
],
[
6.818880081176758,
0.9009000062942505,
2.836980104446411
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11742429995306773615429135799518697510646705232198851218637188137365481766574901364807166892746915821542788865810396136505694014823088025556153202707581275
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.918131947517395,
-1.3603349924087524,
0.8299019932746887
],
[
0.7208970189094543,
1.5178810358047485,
-1.4012160301208496
],
[
-0.8534659743309021,
-0.33681800961494446,
0.4772289991378784
],
[
-3.56530499458313,
-4.823203086853027,
-4.157011985778809
],
[
-0.13369600474834442,
1.2612669467926025,
-0.7234730124473572
],
[
-0.24045699834823608,
-0.9935060143470764,
-0.17586100101470947
],
[
-0.4317399859428406,
-0.14929699897766113,
0.024548999965190887
],
[
0.3596870005130768,
-0.7212650179862976,
0.8725709915161133
],
[
-0.07821200042963028,
-0.2696020007133484,
-0.07213299721479416
],
[
-1.899332046508789,
-2.5020320415496826,
0.3031480014324188
],
[
0.15850000083446503,
1.1521190404891968,
0.30434900522232056
],
[
0.05101500079035759,
0.17055200040340424,
0.25367099046707153
],
[
3.9992520809173584,
4.672905921936035,
4.561564922332764
],
[
0.038419000804424286,
0.490325003862381,
0.2839910089969635
],
[
0.6530280113220215,
0.28990501165390015,
-0.8054900169372559
],
[
3.1395440101623535,
1.6011029481887817,
-0.5757899880409241
]
] | null |
[
[
-2.303321361541748,
8.318235397338867,
4.0491108894348145
],
[
8.318235397338867,
-0.7054995894432068,
2.3177154064178467
],
[
4.0491108894348145,
2.3177154064178467,
-9.437027931213379
]
] | true | null | null | -41.470196 | null | 2.186692 | 7.657541 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:35:54 |
3183920726938318772737526125476190766890325427865963375014448809836936115570178622718212650719286292978978908977603901345380112680628589590883928317837795
|
PO_3183920726938318772737526
| null | null | null |
[
"data.016_set.000_29"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11716345480506706753860930508689485512912392720933617853285086969968856363143443579599455215951335416718426245248643180035873506972469576053327553471030400
|
CO_1171634548050670675386093
|
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 |
[
[
9.036195755004883,
0,
0
],
[
-0.2647985517978668,
9.115166664123535,
0
],
[
-0.03726129233837128,
-0.0850444957613945,
8.722193717956543
]
] |
[
[
4.791600227355957,
8.125470161437988,
3.6319799423217773
],
[
6.834420204162598,
2.7086100578308105,
8.50271987915039
],
[
6.416049957275391,
0.2484399974346161,
1.1805499792099
],
[
0.15242999792099,
2.3705599308013916,
5.17234992980957
],
[
6.59237003326416,
5.091800212860107,
7.280879974365234
],
[
4.655370235443115,
4.501840114593506,
3.870690107345581
],
[
1.6223200559616089,
4.658679962158203,
4.718699932098389
],
[
6.92510986328125,
6.988120079040527,
2.724639892578125
],
[
0.058410000056028366,
8.773409843444824,
2.8202199935913086
],
[
2.5523600578308105,
7.329529762268066,
4.842679977416992
],
[
3.664989948272705,
3.845060110092163,
8.28573989868164
],
[
7.837930202484131,
4.691490173339844,
4.454820156097412
],
[
2.948970079421997,
0.20068000257015228,
1.9708199501037598
],
[
8.196120262145996,
6.872489929199219,
0.08375000208616257
],
[
4.813330173492432,
2.4748499393463135,
2.254889965057373
],
[
0.8230599761009216,
5.423620223999023,
7.10890007019043
],
[
1.3548500537872314,
6.363379955291748,
2.5242199897766113
],
[
7.93218994140625,
0.1513800024986267,
7.433800220489502
],
[
5.096250057220459,
0.3259199857711792,
6.075709819793701
],
[
1.1421600580215454,
2.290649890899658,
7.916200160980225
],
[
8.869529724121094,
2.533859968185425,
2.1515800952911377
],
[
2.105570077896118,
0.39208000898361206,
6.341629981994629
],
[
2.420919895172119,
3.976599931716919,
1.946560025215149
],
[
3.9992098808288574,
0.9468799829483032,
8.496219635009766
],
[
6.068729877471924,
2.880110025405884,
5.770810127258301
],
[
7.256959915161133,
0.7303000092506409,
3.9282801151275635
],
[
5.495349884033203,
7.427889823913574,
8.071080207824707
],
[
0.029260000213980675,
4.6276397705078125,
0.6487200260162354
],
[
2.625960111618042,
1.8928799629211426,
4.216169834136963
],
[
6.665919780731201,
4.541259765625,
1.877210021018982
],
[
3.641669988632202,
5.633590221405029,
6.624120235443115
],
[
6.644680023193359,
7.149600028991699,
5.378550052642822
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3623293448977946700001271274478077891239854802608646274452300691812019560906581274229248713739666485371706989668011410844119728843565944501559620614914562
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.2599380016326904,
0.882099986076355,
-0.4889959990978241
],
[
0.05504300072789192,
-1.0196590423583984,
0.12934300303459167
],
[
0.20794400572776794,
0.4049209952354431,
0.5441449880599976
],
[
-0.65898597240448,
-0.5041689872741699,
0.37527498602867126
],
[
-0.14597800374031067,
0.0014199999859556556,
-0.4058670103549957
],
[
-0.3122360110282898,
0.7953720092773438,
0.80035001039505
],
[
0.7326449751853943,
-0.22000999748706818,
-0.6407240033149719
],
[
1.250993013381958,
0.25863999128341675,
-0.7770079970359802
],
[
1.0353590250015259,
-0.019797999411821365,
-0.5425099730491638
],
[
-0.43549901247024536,
0.18615500628948212,
-0.11482100188732147
],
[
0.37366101145744324,
-2.146651029586792,
1.3942090272903442
],
[
-0.2986910045146942,
0.26919999718666077,
0.11242400109767914
],
[
-0.3555760085582733,
-0.5362539887428284,
1.1840989589691162
],
[
-0.7078530192375183,
2.723193883895874,
0.014620999805629253
],
[
-0.18897199630737305,
-1.233970046043396,
-0.8158339858055115
],
[
0.40377798676490784,
0.5112419724464417,
-0.9455249905586243
],
[
-0.37888699769973755,
0.8539900183677673,
-0.271712988615036
],
[
0.17954500019550323,
0.43098899722099304,
-0.2171110063791275
],
[
-0.08963699638843536,
-0.10329300165176392,
-0.10571099817752838
],
[
-0.3181520104408264,
0.3271600008010864,
0.5208410024642944
],
[
-0.18605899810791016,
-1.3608520030975342,
0.8815490007400513
],
[
0.11002299934625626,
-0.36754098534584045,
0.3765609860420227
],
[
0.18402099609375,
-0.6571170091629028,
0.5622479915618896
],
[
0.3416000008583069,
0.43646401166915894,
-0.6527490019798279
],
[
0.17418499290943146,
-0.3603619933128357,
-0.2536120116710663
],
[
-0.7055109739303589,
0.640034019947052,
0.5521379709243774
],
[
-0.5825170278549194,
0.17541499435901642,
-0.5149719715118408
],
[
0.9776260256767273,
-1.774219036102295,
0.6472539901733398
],
[
0.6743749976158142,
0.45115599036216736,
-0.9385629892349243
],
[
-0.5645110011100769,
-0.6991779804229736,
0.07967100292444229
],
[
0.3835670053958893,
1.6593270301818848,
-1.488808035850525
],
[
0.10463699698448181,
-0.0037060000468045473,
0.9997950196266174
]
] | null |
[
[
-17.71028709411621,
-4.738381385803223,
-6.1554460525512695
],
[
-4.738381385803223,
0.27768510580062866,
-2.8751494884490967
],
[
-6.1554460525512695,
-2.8751494884490967,
-3.0707011222839355
]
] | true | null | null | -92.733147 | null | 1.124752 | 2.813726 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:04:04 |
12695673169800641894849306824184548979253520108069694195363104625179739193001848256893952318803465777321074083323592664402267295775448490350484333887689176
|
PO_1269567316980064189484930
| null | null | null |
[
"data.001_set.000_21"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11745143638546071364294178066182702564159144703475624608364158458076006124899314278389421149959889813763545960954773104641706738033181044519069058682781001
|
CO_1174514363854607136429417
|
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 |
[
[
9.036195755004883,
0,
0
],
[
-0.2647985517978668,
9.115166664123535,
0
],
[
-0.03726129233837128,
-0.0850444957613945,
8.722193717956543
]
] |
[
[
4.791600227355957,
8.125470161437988,
3.6319799423217773
],
[
6.834420204162598,
2.7086100578308105,
8.50271987915039
],
[
6.416049957275391,
0.2484399974346161,
1.1805499792099
],
[
0.15242999792099,
2.3705599308013916,
5.17234992980957
],
[
6.59237003326416,
5.091800212860107,
7.280879974365234
],
[
4.655370235443115,
4.501840114593506,
3.870690107345581
],
[
1.6223200559616089,
4.658679962158203,
4.718699932098389
],
[
6.92510986328125,
6.988120079040527,
2.724639892578125
],
[
0.058410000056028366,
8.773409843444824,
2.8202199935913086
],
[
2.5523600578308105,
7.329529762268066,
4.842679977416992
],
[
3.664989948272705,
3.845060110092163,
8.28573989868164
],
[
7.837930202484131,
4.691490173339844,
4.454820156097412
],
[
2.948970079421997,
0.20068000257015228,
1.9708199501037598
],
[
8.196120262145996,
6.872489929199219,
0.08375000208616257
],
[
4.813330173492432,
2.4748499393463135,
2.254889965057373
],
[
0.8230599761009216,
5.423620223999023,
7.10890007019043
],
[
1.3548500537872314,
6.363379955291748,
2.5242199897766113
],
[
7.93218994140625,
0.1513800024986267,
7.433800220489502
],
[
5.096250057220459,
0.3259199857711792,
6.075709819793701
],
[
1.1421600580215454,
2.290649890899658,
7.916200160980225
],
[
8.869529724121094,
2.533859968185425,
2.1515800952911377
],
[
2.105570077896118,
0.39208000898361206,
6.341629981994629
],
[
2.420919895172119,
3.976599931716919,
1.946560025215149
],
[
3.9992098808288574,
0.9468799829483032,
8.496219635009766
],
[
6.068729877471924,
2.880110025405884,
5.770810127258301
],
[
7.256959915161133,
0.7303000092506409,
3.9282801151275635
],
[
5.495349884033203,
7.427889823913574,
8.071080207824707
],
[
0.029260000213980675,
4.6276397705078125,
0.6487200260162354
],
[
2.625960111618042,
1.8928799629211426,
4.216169834136963
],
[
6.665919780731201,
4.541259765625,
1.877210021018982
],
[
3.641669988632202,
5.633590221405029,
6.624120235443115
],
[
6.644680023193359,
7.149600028991699,
5.378550052642822
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3623293448977946700001271274478077891239854802608646274452300691812019560906581274229248713739666485371706989668011410844119728843565944501559620614914562
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.329548806092936,
0.8063068057896888,
-0.45039957696857214
],
[
0.11779610182794943,
-0.9425911521033139,
-0.00708038309997841
],
[
0.14523862451267605,
0.4580781344625004,
0.4473507542139655
],
[
-0.6414725981467438,
-0.3960405398892179,
0.36401476815906364
],
[
-0.17812598989470332,
0.0011690246626811132,
-0.5064575566591345
],
[
-0.2773140348085288,
0.7673365661201956,
0.7551793046496464
],
[
0.6007864235547788,
-0.2527904902939886,
-0.5599276199178481
],
[
1.1828763118304315,
0.17957168485520308,
-0.7995062076512821
],
[
1.0122814331071774,
-0.06298998223623858,
-0.4817718146321094
],
[
-0.4003742269759108,
0.16227714723877226,
-0.08164791881727329
],
[
0.28199416948078904,
-2.060955639939663,
1.3502237414483256
],
[
-0.231889670727214,
0.23624978706945,
0.07210098368902187
],
[
-0.4282953884843497,
-0.41487988201487275,
1.0270642000364605
],
[
-0.6108821214144559,
2.682000699487442,
-0.15660548473035116
],
[
-0.12312414675841651,
-1.173540828132357,
-0.641363345359248
],
[
0.3468440922349525,
0.6295648225072135,
-0.8699710823787659
],
[
-0.25795175512168034,
0.7389227726848935,
-0.23849159725467556
],
[
0.2174123251970949,
0.37866687080916234,
-0.10068787459836148
],
[
-0.07775397738686754,
0.01797981154966434,
-0.03817931818476554
],
[
-0.27493984052037546,
0.25136173838222187,
0.3963502299649737
],
[
-0.1459125945920365,
-1.3403877363443044,
0.8274733924593262
],
[
0.128557161845933,
-0.4578460753030563,
0.32478981369917087
],
[
0.2150124969196575,
-0.5813716648633739,
0.4903090133590967
],
[
0.3090706130433041,
0.41591842260474016,
-0.6548763468647595
],
[
0.03800595843271998,
-0.35371459575664344,
-0.24843659094091353
],
[
-0.597288195768415,
0.7657333797878318,
0.5334624208249619
],
[
-0.6604748263062905,
0.0438572423928795,
-0.39178601586146883
],
[
1.027508054366526,
-1.7510830473564865,
0.7247900648819268
],
[
0.6972392981439961,
0.3951075280719137,
-0.7696981742513344
],
[
-0.6543893028568687,
-0.6987977243684057,
0.17945179994391425
],
[
0.3321418873541244,
1.667891637622689,
-1.4223381550986989
],
[
0.23697152190059287,
-0.11100491295856137,
0.9266635505535319
]
] | null |
[
[
-31.235905860919075,
-4.40067742294947,
-5.785438086582009
],
[
-4.40067742294947,
-15.755436268355481,
-3.0475577139471226
],
[
-5.785438086582009,
-3.0475577139471226,
-19.144977125571053
]
] | true | null | null | -110.695798 | null | 1.069341 | 2.755146 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:04:04 |
10686816187843691938701652366616965901056946766859817863405162484963858612582807684174777216256729596805962301886307832703276059121071557566595242198144718
|
PO_1068681618784369193870165
| null | null | null |
[
"data.001_set.000_21"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11745143638546071364294178066182702564159144703475624608364158458076006124899314278389421149959889813763545960954773104641706738033181044519069058682781001
|
CO_1174514363854607136429417
|
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 |
[
[
3.84967041015625,
0,
0
],
[
-0.07703731209039688,
3.8675122261047363,
0
],
[
-0.2106824666261673,
-0.11192598938941956,
10.496973991394043
]
] |
[
[
3.671180009841919,
-0.0005200000014156103,
3.724179983139038
],
[
-0.02469000034034252,
1.8715900182724,
5.790369987487793
],
[
-0.054179999977350235,
1.9799799919128418,
1.8882399797439575
],
[
-0.2036599963903427,
3.723099946975708,
7.505730152130127
],
[
1.7644599676132202,
0.09393999725580215,
1.9599299430847168
],
[
1.6513500213623047,
3.7228500843048096,
9.2633695602417
],
[
1.7871400117874146,
1.8470699787139893,
7.552519798278809
],
[
1.9372400045394897,
1.8987599611282349,
0.2784999907016754
],
[
3.7921900749206543,
0.009750000201165676,
0.28571999073028564
],
[
-0.18599000573158264,
1.7744699716567993,
9.256770133972168
],
[
1.7343300580978394,
3.772710084915161,
5.802740097045898
],
[
1.7594499588012695,
1.8875199556350708,
3.81141996383667
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1477588173494511804823983523134736688984932829326623257677201137512455726742649119916228981480863165885446914957570924849598259523250826121396074531334831
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.23530342529835718,
-0.38299576271112457,
2.54911636133006
],
[
-2.311890583106762,
-1.0746478556651782,
-3.5272051364868844
],
[
-0.5848570418218262,
-0.03520342658884205,
4.411150800789344
],
[
-0.4382597945870667,
1.1308104336050304,
0.21571978265089403
],
[
1.933488005585055,
-2.331324957102411,
2.7821390817117586
],
[
-0.6345326002970783,
0.20725195530188104,
-4.4156762151993405
],
[
0.4444675879009244,
-1.1817155007230555,
-0.7663379494805627
],
[
-1.1893145329114023,
1.7599478006559368,
2.584901524796233
],
[
0.6819341241095124,
-0.9934660058970689,
2.5070660598216628
],
[
0.1665852390435592,
1.079426033940985,
-4.256932424881123
],
[
0.9870007134026759,
0.8132658918889895,
-3.5981406370786884
],
[
0.7100753530759245,
1.0086514454489204,
1.5141974705267893
]
] | null |
[
[
106.89293612065197,
1.4692622802366826,
7.414682254156426
],
[
1.4692622802366826,
105.35428370433821,
-0.16393167478003046
],
[
7.414682254156426,
-0.16393167478003046,
108.69294556747634
]
] | true | null | null | -31.774246 | null | 3.247622 | 4.465846 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:34:18 |
3789636716691605438641064447099333335920952419892792760389689506119508510816983032494544049831018710822682331999681569532877670413067313852104041530930999
|
PO_3789636716691605438641064
| null | null | null |
[
"data.027_set.000_66"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11746226836803114142765341220754763743274633815257675890090874939782061059578744559811469272216880690592003303179603996918177681258007642857544149636614517
|
CO_1174622683680311414276534
|
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 |
[
[
3.84967041015625,
0,
0
],
[
-0.07703731209039688,
3.8675122261047363,
0
],
[
-0.2106824666261673,
-0.11192598938941956,
10.496973991394043
]
] |
[
[
3.671180009841919,
-0.0005200000014156103,
3.724179983139038
],
[
-0.02469000034034252,
1.8715900182724,
5.790369987487793
],
[
-0.054179999977350235,
1.9799799919128418,
1.8882399797439575
],
[
-0.2036599963903427,
3.723099946975708,
7.505730152130127
],
[
1.7644599676132202,
0.09393999725580215,
1.9599299430847168
],
[
1.6513500213623047,
3.7228500843048096,
9.2633695602417
],
[
1.7871400117874146,
1.8470699787139893,
7.552519798278809
],
[
1.9372400045394897,
1.8987599611282349,
0.2784999907016754
],
[
3.7921900749206543,
0.009750000201165676,
0.28571999073028564
],
[
-0.18599000573158264,
1.7744699716567993,
9.256770133972168
],
[
1.7343300580978394,
3.772710084915161,
5.802740097045898
],
[
1.7594499588012695,
1.8875199556350708,
3.81141996383667
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1477588173494511804823983523134736688984932829326623257677201137512455726742649119916228981480863165885446914957570924849598259523250826121396074531334831
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0.29198798537254333,
-0.39693498611450195,
2.595918893814087
],
[
-2.4013960361480713,
-1.086277961730957,
-3.554434061050415
],
[
-0.6366900205612183,
-0.050700001418590546,
4.4700188636779785
],
[
-0.43499699234962463,
1.1569360494613647,
0.23228499293327332
],
[
2.0029969215393066,
-2.3908419609069824,
2.7932000160217285
],
[
-0.6151049733161926,
0.22096000611782074,
-4.484324932098389
],
[
0.43196600675582886,
-1.2068660259246826,
-0.7923910021781921
],
[
-1.2429569959640503,
1.7909719944000244,
2.615372896194458
],
[
0.7192440032958984,
-1.004675030708313,
2.5634560585021973
],
[
0.15160299837589264,
1.1045269966125488,
-4.318060874938965
],
[
1.002694010734558,
0.828220009803772,
-3.6399900913238525
],
[
0.7306529879570007,
1.034680962562561,
1.518947958946228
]
] | null |
[
[
121.5759506225586,
1.6699349880218506,
7.671426773071289
],
[
1.6699349880218506,
120.11869812011719,
-0.0687415674328804
],
[
7.671426773071289,
-0.0687415674328804,
121.59580993652344
]
] | true | null | null | -20.544529 | null | 3.301602 | 4.531705 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:34:18 |
3643191739128795541559413371954626112234109900317371891670514301814748964280962205743733217334885055178328043152027688211376537052946583869706882073811472
|
PO_3643191739128795541559413
| null | null | null |
[
"data.027_set.000_66"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11746226836803114142765341220754763743274633815257675890090874939782061059578744559811469272216880690592003303179603996918177681258007642857544149636614517
|
CO_1174622683680311414276534
|
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 |
[
[
6.119743824005127,
0,
0
],
[
2.9904255867004395,
5.038129806518555,
0
],
[
0.07841119915246964,
0.06055675074458122,
9.481215476989746
]
] |
[
[
4.71491003036499,
3.1404900550842285,
4.847249984741211
],
[
4.479750156402588,
1.265589952468872,
2.338399887084961
],
[
6.249380111694336,
2.11434006690979,
7.104690074920654
],
[
3.1812798976898193,
2.208120107650757,
7.0937299728393555
],
[
7.614039897918701,
2.865370035171509,
4.676259994506836
],
[
7.678329944610596,
2.853640079498291,
0.012380000203847885
],
[
3.0970499515533447,
3.7195000648498535,
2.5445899963378906
],
[
6.197350025177002,
3.835439920425415,
2.3935999870300293
],
[
3.047499895095825,
0.30594998598098755,
9.438039779663086
],
[
3.1079599857330322,
0.6569899916648865,
4.825920104980469
],
[
4.449689865112305,
2.9827699661254883,
9.433509826660156
],
[
6.044189929962158,
0.5110899806022644,
4.690219879150391
],
[
1.5611900091171265,
1.3037500381469727,
2.335200071334839
],
[
6.05355978012085,
0.2595599889755249,
0.05431000143289566
],
[
7.601230144500732,
4.658510208129883,
7.044710159301758
],
[
4.603099822998047,
4.74714994430542,
7.0518598556518555
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9071016263776770127408833426630189010343580217540739658494763123667140912360542452296816289927433396111253616653401063421798367113478180778273230530214967
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.08413200080394745,
-0.25572898983955383,
-0.6156259775161743
],
[
0.6558449864387512,
0.17047399282455444,
-0.08303000032901764
],
[
-0.2863079905509949,
0.09203799813985825,
0.4092859923839569
],
[
-0.21879799664020538,
0.11932999640703201,
0.19785800576210022
],
[
-0.11785999685525894,
0.7654659748077393,
0.455704003572464
],
[
-0.7089570164680481,
-0.10528600215911865,
-0.22713400423526764
],
[
0.18891799449920654,
0.4783329963684082,
-0.4352790117263794
],
[
-0.48148998618125916,
-0.3675529956817627,
-0.06001099944114685
],
[
0.2564469873905182,
0.2321999967098236,
0.043797001242637634
],
[
0.2922520041465759,
-0.644137978553772,
-0.6157569885253906
],
[
0.8662409782409668,
-0.4915260076522827,
0.30147600173950195
],
[
-0.0022690000478178263,
-0.26642701029777527,
0.025875000283122063
],
[
-0.35204899311065674,
-0.5878729820251465,
-0.05054900050163269
],
[
-0.10089699923992157,
0.8876659870147705,
-0.04721499979496002
],
[
0.24021600186824799,
-0.04520900174975395,
0.22905799746513367
],
[
-0.14716100692749023,
0.01823199912905693,
0.47154700756073
]
] | null |
[
[
-2.3911612033843994,
0.31830403208732605,
-0.23295332491397858
],
[
0.31830403208732605,
0.30495014786720276,
0.6107395887374878
],
[
-0.23295332491397858,
0.6107395887374878,
2.0263564586639404
]
] | true | null | null | -50.776318 | null | 0.632469 | 1.040605 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:16:03 |
4237094634438019776363713314265060856223275670678610780072276850331743548838739924826512069018937718177037074313638066213148939760875128588487153017054470
|
PO_4237094634438019776363713
| null | null | null |
[
"data.008_set.000_48"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1174891163069987441975565981711143601071120650381304345699528281838963647299057402706354332786760129846319966978109408488058325961963531199233364200020678
|
CO_1174891163069987441975565
|
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 |
[
[
6.119743824005127,
0,
0
],
[
2.9904255867004395,
5.038129806518555,
0
],
[
0.07841119915246964,
0.06055675074458122,
9.481215476989746
]
] |
[
[
4.71491003036499,
3.1404900550842285,
4.847249984741211
],
[
4.479750156402588,
1.265589952468872,
2.338399887084961
],
[
6.249380111694336,
2.11434006690979,
7.104690074920654
],
[
3.1812798976898193,
2.208120107650757,
7.0937299728393555
],
[
7.614039897918701,
2.865370035171509,
4.676259994506836
],
[
7.678329944610596,
2.853640079498291,
0.012380000203847885
],
[
3.0970499515533447,
3.7195000648498535,
2.5445899963378906
],
[
6.197350025177002,
3.835439920425415,
2.3935999870300293
],
[
3.047499895095825,
0.30594998598098755,
9.438039779663086
],
[
3.1079599857330322,
0.6569899916648865,
4.825920104980469
],
[
4.449689865112305,
2.9827699661254883,
9.433509826660156
],
[
6.044189929962158,
0.5110899806022644,
4.690219879150391
],
[
1.5611900091171265,
1.3037500381469727,
2.335200071334839
],
[
6.05355978012085,
0.2595599889755249,
0.05431000143289566
],
[
7.601230144500732,
4.658510208129883,
7.044710159301758
],
[
4.603099822998047,
4.74714994430542,
7.0518598556518555
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9071016263776770127408833426630189010343580217540739658494763123667140912360542452296816289927433396111253616653401063421798367113478180778273230530214967
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.019658399375706806,
-0.1771436075469202,
-0.542902680897903
],
[
0.5639920923076853,
0.15686440936908044,
-0.10608483049176186
],
[
-0.21539438620088908,
0.06349151935365743,
0.3899078731314083
],
[
-0.16452295532817662,
0.14934764503690784,
0.17958716046073578
],
[
-0.1548239963049473,
0.6529276640072094,
0.3932310965136473
],
[
-0.6427346683694707,
-0.11891595294246955,
-0.22037433265368822
],
[
0.2323024347714381,
0.44101732780937386,
-0.3243051321608738
],
[
-0.4022204672126853,
-0.3308667100228084,
-0.04357681321183364
],
[
0.20710362048669242,
0.14690485986514182,
0.02155399169151298
],
[
0.29442180493801406,
-0.5555354253737717,
-0.5262486832482259
],
[
0.7414890096142998,
-0.4509054803026007,
0.2569592092824115
],
[
-0.07973994439014333,
-0.25166925074386676,
-0.005771711863655604
],
[
-0.3187130842194707,
-0.5429599770437753,
-0.07222094114626229
],
[
-0.11401421984259195,
0.8019956241760718,
-0.010162112766066121
],
[
0.20459651710464147,
-0.043662321268913444,
0.1847912347192799
],
[
-0.1320853922200205,
0.05910764906975852,
0.425616700580956
]
] | null |
[
[
-10.486652124164129,
0.16696483240367302,
-0.07387937173289413
],
[
0.16696483240367302,
-9.25122406464911,
0.6668414981976734
],
[
-0.07387937173289413,
0.6668414981976734,
-7.624754591617942
]
] | true | null | null | -61.037031 | null | 0.556453 | 0.905069 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:16:03 |
13079063843093591488484897296724660421307758596856709851869599342455375956078083849076631477372920508016641163796738869643358161454429082421298854314756165
|
PO_1307906384309359148848489
| null | null | null |
[
"data.008_set.000_48"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
1174891163069987441975565981711143601071120650381304345699528281838963647299057402706354332786760129846319966978109408488058325961963531199233364200020678
|
CO_1174891163069987441975565
|
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 |
[
[
4.065497875213623,
0,
0
],
[
-0.07141050696372986,
3.9143497943878174,
0
],
[
-0.26122426986694336,
-0.31433531641960144,
12.6276216506958
]
] |
[
[
1.9263099431991577,
-0.12910999357700348,
10.102700233459473
],
[
3.716520071029663,
1.6458699703216553,
10.082599639892578
],
[
1.8802599906921387,
1.8694000244140625,
3.9283599853515625
],
[
1.7425800561904907,
1.7152899503707886,
8.192110061645508
],
[
-0.03988000005483627,
-0.15699000656604767,
8.095290184020996
],
[
1.861739993095398,
3.729069948196411,
6.15477991104126
],
[
-0.15661999583244324,
1.8808200359344482,
6.159739971160889
],
[
3.965250015258789,
1.811020016670227,
2.0442700386047363
],
[
3.619610071182251,
3.58804988861084,
12.521690368652344
],
[
0.03407999873161316,
-0.02118000015616417,
4.090610027313232
],
[
1.6849299669265747,
1.524049997329712,
12.504050254821777
],
[
2.012890100479126,
-0.0361500009894371,
1.9402600526809692
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
921795206675243909489775014794792339375039648217654680396930975629658929595717118770710283597475372501204745721600959623461179676438822086848304102615629
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.3506143063712477,
-2.0355659489406013,
1.6758796872988526
],
[
1.638465240422576,
1.9334023846038695,
1.7131045891267767
],
[
1.0917255929805716,
0.6614180443066456,
1.0044822556297843
],
[
1.251125342182593,
1.3871645094661624,
-0.6753382792077469
],
[
-1.4970670278181644,
-0.9544006515680238,
0.15268791505482568
],
[
0.5594577172944109,
0.3847397585108085,
-0.7337986699749584
],
[
-0.4453386044271334,
-0.6092452754330244,
-0.942621407527201
],
[
0.13873471772712495,
1.105111712991885,
-0.7662495249155853
],
[
0.49009640371687974,
-0.8236435149641184,
-0.7965682294525624
],
[
-1.0785832747268662,
-0.8214901948676513,
0.29169739446424087
],
[
-0.4236477921322042,
0.8255999696662213,
-0.7139893474174515
],
[
-0.37435509663331257,
-1.053091896458103,
-0.20928635327665027
]
] | null |
[
[
14.147710156242562,
3.7573359229942525,
0.33737833075036333
],
[
3.7573359229942525,
14.97702737611765,
0.3966508306660698
],
[
0.33737833075036333,
0.3966508306660698,
10.790786437163217
]
] | true | null | null | -45.037253 | null | 1.659516 | 3.058977 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:14:35 |
8277379223180922178420671947643389198660052137962888499995062967570341101728286326875806213063300188389994253291783234946188239053637994530997478090359759
|
PO_8277379223180922178420671
| null | null | null |
[
"data.025_set.000_30"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11765910922431966106250478597255011752162050946551002654872325527948276191920475621471286566595278303747636045844984496445926036044218751367379914010108119
|
CO_1176591092243196610625047
|
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 |
[
[
4.065497875213623,
0,
0
],
[
-0.07141050696372986,
3.9143497943878174,
0
],
[
-0.26122426986694336,
-0.31433531641960144,
12.6276216506958
]
] |
[
[
1.9263099431991577,
-0.12910999357700348,
10.102700233459473
],
[
3.716520071029663,
1.6458699703216553,
10.082599639892578
],
[
1.8802599906921387,
1.8694000244140625,
3.9283599853515625
],
[
1.7425800561904907,
1.7152899503707886,
8.192110061645508
],
[
-0.03988000005483627,
-0.15699000656604767,
8.095290184020996
],
[
1.861739993095398,
3.729069948196411,
6.15477991104126
],
[
-0.15661999583244324,
1.8808200359344482,
6.159739971160889
],
[
3.965250015258789,
1.811020016670227,
2.0442700386047363
],
[
3.619610071182251,
3.58804988861084,
12.521690368652344
],
[
0.03407999873161316,
-0.02118000015616417,
4.090610027313232
],
[
1.6849299669265747,
1.524049997329712,
12.504050254821777
],
[
2.012890100479126,
-0.0361500009894371,
1.9402600526809692
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
921795206675243909489775014794792339375039648217654680396930975629658929595717118770710283597475372501204745721600959623461179676438822086848304102615629
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-1.436715006828308,
-2.1339991092681885,
1.8281140327453613
],
[
1.7109440565109253,
1.9857820272445679,
1.9030439853668213
],
[
1.1441309452056885,
0.6673229932785034,
1.0965549945831299
],
[
1.3372559547424316,
1.433804988861084,
-0.6894620060920715
],
[
-1.5940070152282715,
-0.9824399948120117,
0.2168159931898117
],
[
0.5638120174407959,
0.4320310056209564,
-0.7879289984703064
],
[
-0.4368259906768799,
-0.6528310179710388,
-0.9983339905738831
],
[
0.14897499978542328,
1.1703740358352661,
-0.8775050044059753
],
[
0.5434359908103943,
-0.8498960137367249,
-0.9012669920921326
],
[
-1.160264015197754,
-0.873649001121521,
0.24789999425411224
],
[
-0.4202220141887665,
0.895658016204834,
-0.804544985294342
],
[
-0.40052101016044617,
-1.0921590328216553,
-0.23338699340820312
]
] | null |
[
[
23.301443099975586,
3.889256477355957,
0.5385466814041138
],
[
3.889256477355957,
24.377878189086914,
0.6637259721755981
],
[
0.5385466814041138,
0.6637259721755981,
19.09261703491211
]
] | true | null | null | -36.593609 | null | 1.763937 | 3.239172 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:14:35 |
8232934117502855417655552582306487553366703247557510772267213385275367708706456841125241096766070916217135155756104435901621003410094343313096703162352370
|
PO_8232934117502855417655552
| null | null | null |
[
"data.025_set.000_30"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11765910922431966106250478597255011752162050946551002654872325527948276191920475621471286566595278303747636045844984496445926036044218751367379914010108119
|
CO_1176591092243196610625047
|
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 |
[
[
3.902400016784668,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
12.757920265197754
]
] |
[
[
0,
1.951200008392334,
9.756959915161133
],
[
0,
1.951200008392334,
1.9521600008010864
],
[
1.951200008392334,
0,
5.854559898376465
],
[
1.951200008392334,
0,
9.756959915161133
],
[
0,
0,
3.903359889984131
],
[
1.951200008392334,
1.951200008392334,
3.903359889984131
],
[
0,
0,
0.0009599999757483602
],
[
0,
0,
7.805759906768799
],
[
1.951200008392334,
1.951200008392334,
0.0009599999757483602
],
[
1.951200008392334,
1.951200008392334,
7.805759906768799
],
[
1.951200008392334,
0,
1.9521600008010864
],
[
0,
1.951200008392334,
5.854559898376465
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8781396995205060637437785986240405792285984979618323158053557331773346101653151625282173806797060117012289742616145758156020087588722470020732322630638023
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-8.774974280872163e-18,
1.1606782715412045e-17,
2.2793427861633786
],
[
-5.017018648727411e-18,
-4.5396047119569345e-18,
-0.08810238061497278
],
[
7.460784265179143e-18,
-5.869285525427632e-20,
-0.012371699014097546
],
[
-4.334541307083783e-18,
1.8429654197857175e-17,
2.279342786163384
],
[
-1.3853776614575631e-18,
3.404976927629661e-18,
0.012414699108689604
],
[
5.091004097068146e-18,
-1.3906758349155129e-18,
0.012415698417812166
],
[
5.811633805760535e-18,
-1.2567234449701045e-17,
-2.279389754623467
],
[
6.852648226169675e-18,
4.388338132486899e-18,
0.08810637412617273
],
[
1.132367403176265e-17,
-1.1802735685270253e-17,
-2.279389754623467
],
[
-4.286107892322238e-18,
3.797544671564541e-18,
0.08810637412617273
],
[
6.641017140556475e-18,
-5.183496254028253e-18,
-0.08810238061497278
],
[
4.5131058666166514e-18,
-3.935652495583923e-19,
-0.012371699014097032
]
] | null |
[
[
29.35282029995363,
6.22877624116548e-18,
-7.539141803951593e-17
],
[
6.22877624116548e-18,
29.35282029995343,
0.0000012126432691655147
],
[
-7.539141803951593e-17,
0.0000012126432691655147,
27.998309491889742
]
] | true | null | null | -43.537877 | null | 0.793288 | 2.27939 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:05:03 |
9873503568739656624734716304459280511443844177846356764557490276015903039212352262661674970751529036030031141121722464079127326455764142743407034588406210
|
PO_9873503568739656624734716
| null | null | null |
[
"data.024_set.000_78",
"data.024_set.000_88"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11768045010794949294425178953252029238177326742576756369263915627732486027667738693306346982815464306787459853128368773226101284831943648322641563538500089
|
CO_1176804501079494929442517
|
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 |
[
[
3.902400016784668,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
12.757920265197754
]
] |
[
[
0,
1.951200008392334,
9.756959915161133
],
[
0,
1.951200008392334,
1.9521600008010864
],
[
1.951200008392334,
0,
5.854559898376465
],
[
1.951200008392334,
0,
9.756959915161133
],
[
0,
0,
3.903359889984131
],
[
1.951200008392334,
1.951200008392334,
3.903359889984131
],
[
0,
0,
0.0009599999757483602
],
[
0,
0,
7.805759906768799
],
[
1.951200008392334,
1.951200008392334,
0.0009599999757483602
],
[
1.951200008392334,
1.951200008392334,
7.805759906768799
],
[
1.951200008392334,
0,
1.9521600008010864
],
[
0,
1.951200008392334,
5.854559898376465
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8781396995205060637437785986240405792285984979618323158053557331773346101653151625282173806797060117012289742616145758156020087588722470020732322630638023
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
0,
0,
2.3929309844970703
],
[
0,
0,
-0.20918500423431396
],
[
0,
0,
0.008864999748766422
],
[
0,
0,
2.3929309844970703
],
[
0,
0,
-0.008821999654173851
],
[
0,
0,
-0.008821000345051289
],
[
0,
0,
-2.3929779529571533
],
[
0,
0,
0.20918899774551392
],
[
0,
0,
-2.3929779529571533
],
[
0,
0,
0.20918899774551392
],
[
0,
0,
-0.20918500423431396
],
[
0,
0,
0.008864999748766422
]
] | null |
[
[
40.03568649291992,
0,
0
],
[
0,
40.03568649291992,
0.000001212643269354885
],
[
0,
0.000001212643269354885,
37.701416015625
]
] | true | null | null | -34.555511 | null | 0.870328 | 2.392978 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T15:05:03 |
3045296038707237516831368949415874174003704378239933265311300236104378271298729185155681191691657682430188924039876093871929747877889057159296421573720841
|
PO_3045296038707237516831368
| null | null | null |
[
"data.024_set.000_78",
"data.024_set.000_88"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11768045010794949294425178953252029238177326742576756369263915627732486027667738693306346982815464306787459853128368773226101284831943648322641563538500089
|
CO_1176804501079494929442517
|
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 |
[
[
4.15329647064209,
0,
0
],
[
0.06982620060443878,
4.18971586227417,
0
],
[
0.47789105772972107,
0.1299714297056198,
16.790708541870117
]
] |
[
[
2.754960060119629,
3.359189987182617,
6.665359973907471
],
[
1.4203100204467773,
3.1738500595092773,
4.0725297927856445
],
[
3.63700008392334,
2.1069300174713135,
11.71030044555664
],
[
0.5833100080490112,
0.9963499903678894,
6.804490089416504
],
[
1.8510099649429321,
2.025049924850464,
1.6746400594711304
],
[
1.8320499658584595,
3.0110199451446533,
15.858799934387207
],
[
0.5327500104904175,
4.095849990844727,
9.912670135498047
],
[
4.422430038452148,
0.7091799974441528,
14.737299919128418
],
[
3.490910053253174,
4.086209774017334,
1.0763499736785889
],
[
3.506089925765991,
1.252959966659546,
3.454469919204712
],
[
2.6292500495910645,
1.990820050239563,
8.95890998840332
],
[
1.52606999874115,
3.2782199382781982,
12.931400299072266
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12708084544627720269417816279184554736873259254287141068997879889563255726938547009820424551890268148504451590189692860081000383674136949172779201055403847
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.11272281650562796,
-0.13974353688616098,
-0.6127757085811953
],
[
-0.17667597955805214,
0.4880465695247529,
0.6362010360438645
],
[
-0.18565418345791293,
-0.4996725764655407,
-0.7245024162389018
],
[
0.10058956728211635,
0.3950014172420408,
0.117540728102939
],
[
-1.6367023703949044,
0.2989925319302026,
-1.4702219518679756
],
[
0.21182060460070898,
-0.4698335599743181,
0.22886468209679656
],
[
0.03505494135220221,
0.08633268925184187,
-0.1483735018170663
],
[
-0.46306069691014995,
0.7692486995744506,
0.04463219245293325
],
[
0.6919967220970096,
-0.20757138499938532,
-0.7965187996454846
],
[
1.2176196619824637,
-0.5894407479606643,
1.7356053310537314
],
[
-0.07002366736957644,
-0.3343028108296521,
0.676376602584538
],
[
0.3877592147938667,
0.2029407351885763,
0.3131728712488442
]
] | null |
[
[
-19.7095915565017,
-1.4856782882859374,
1.4245316422220087
],
[
-1.4856782882859374,
-19.731232672186373,
-0.2886250199008302
],
[
1.4245316422220087,
-0.2886250199008302,
-17.708450838947755
]
] | true | null | null | -39.642621 | null | 0.934455 | 2.220303 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:45:51 |
2500474118498610200562060807918886284752852514933101230585365522571107339302972336218784424471729062024137108561108344113875595789761040201884260260059057
|
PO_2500474118498610200562060
| null | null | null |
[
"data.027_set.000_90"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11782575329420250248030354506052031260067870644623303475439205160742483040536609099136292195797336012983230274741352956401073299649045286028063532285531833
|
CO_1178257532942025024803035
|
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 |
[
[
4.15329647064209,
0,
0
],
[
0.06982620060443878,
4.18971586227417,
0
],
[
0.47789105772972107,
0.1299714297056198,
16.790708541870117
]
] |
[
[
2.754960060119629,
3.359189987182617,
6.665359973907471
],
[
1.4203100204467773,
3.1738500595092773,
4.0725297927856445
],
[
3.63700008392334,
2.1069300174713135,
11.71030044555664
],
[
0.5833100080490112,
0.9963499903678894,
6.804490089416504
],
[
1.8510099649429321,
2.025049924850464,
1.6746400594711304
],
[
1.8320499658584595,
3.0110199451446533,
15.858799934387207
],
[
0.5327500104904175,
4.095849990844727,
9.912670135498047
],
[
4.422430038452148,
0.7091799974441528,
14.737299919128418
],
[
3.490910053253174,
4.086209774017334,
1.0763499736785889
],
[
3.506089925765991,
1.252959966659546,
3.454469919204712
],
[
2.6292500495910645,
1.990820050239563,
8.95890998840332
],
[
1.52606999874115,
3.2782199382781982,
12.931400299072266
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12708084544627720269417816279184554736873259254287141068997879889563255726938547009820424551890268148504451590189692860081000383674136949172779201055403847
| 1 |
VASP, DP-GEN
|
DFT-PBE-D3
| null |
[
[
-0.16621600091457367,
-0.2113559991121292,
-0.5798429846763611
],
[
-0.14884699881076813,
0.5292270183563232,
0.696923017501831
],
[
-0.10566200315952301,
-0.4983609914779663,
-0.7595549821853638
],
[
0.11855500191450119,
0.4912729859352112,
0.189410999417305
],
[
-1.8001229763031006,
0.3127889931201935,
-1.4532619714736938
],
[
0.2327899932861328,
-0.37964698672294617,
0.17695599794387817
],
[
-0.007211000192910433,
0.10791700333356857,
-0.14622800052165985
],
[
-0.43511199951171875,
0.8216469883918762,
0.05250199884176254
],
[
0.7874270081520081,
-0.2938089966773987,
-0.893339991569519
],
[
1.2836849689483643,
-0.5864880084991455,
1.6941009759902954
],
[
-0.024548999965190887,
-0.41914498805999756,
0.6582750082015991
],
[
0.26526400446891785,
0.12595100700855255,
0.36406099796295166
]
] | null |
[
[
-13.257946968078613,
-1.616071343421936,
1.402540922164917
],
[
-1.616071343421936,
-13.300082206726074,
-0.14523915946483612
],
[
1.402540922164917,
-0.14523915946483612,
-12.557562828063965
]
] | true | null | null | -32.931877 | null | 0.965665 | 2.334577 |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
MD_9985399391223336507104240
| 2024-08-16T14:45:51 |
1118494762448969785501662198636144362691856694458774213798426259688250868193077168622799400156741941057085060854399555071808659876849492879600679329554571
|
PO_1118494762448969785501662
| null | null | null |
[
"data.027_set.000_90"
] |
[
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
] | 2023-12-01T23:25:28 |
11782575329420250248030354506052031260067870644623303475439205160742483040536609099136292195797336012983230274741352956401073299649045286028063532285531833
|
CO_1178257532942025024803035
|
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.