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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | [
[
9.273266792297363,
0,
0
],
[
0.25820112228393555,
8.986345291137695,
0
],
[
0.10698948800563812,
-0.11402934044599533,
9.004219055175781
]
]
| [
[
8.631210327148438,
3.7050399780273438,
8.71914005279541
],
[
0.5698599815368652,
2.6647799015045166,
5.596859931945801
],
[
7.972700119018555,
5.026279926300049,
2.470020055770874
],
[
4.3568501472473145,
1.7212400436401367,
4.185050010681152
],
[
3.4472999572753906,
3.817389965057373,
5.714930057525635
],
[
6.138740062713623,
-0.041039999574422836,
8.858360290527344
],
[
6.765289783477783,
4.7814202308654785,
4.8190999031066895
],
[
4.060629844665527,
5.737180233001709,
3.7747600078582764
],
[
1.7554099559783936,
7.283219814300537,
2.666569948196411
],
[
6.738080024719238,
3.4442598819732666,
6.676390171051025
],
[
5.593369960784912,
3.1807100772857666,
0.01768999919295311
],
[
8.68513011932373,
0.013790000230073929,
1.7260700464248657
],
[
3.0994699001312256,
5.476190090179443,
0.8028900027275085
],
[
4.046889781951904,
8.186470031738281,
4.045820236206055
],
[
0.6126700043678284,
8.04026985168457,
7.312870025634766
],
[
2.5110299587249756,
3.25462007522583,
0.4477500021457672
],
[
2.086289882659912,
1.4880499839782715,
2.572819948196411
],
[
7.365449905395508,
7.726419925689697,
6.27262020111084
],
[
8.361149787902832,
1.2864999771118164,
7.238500118255615
],
[
3.1819798946380615,
6.477399826049805,
6.359610080718994
],
[
8.9135103225708,
6.2977800369262695,
0.5253099799156189
],
[
1.3386800289154053,
4.81348991394043,
7.094470024108887
],
[
5.522439956665039,
0.9660400152206421,
6.452730178833008
],
[
7.95343017578125,
0.8423699736595154,
4.629590034484863
],
[
0.25562000274658203,
6.561999797821045,
4.92234992980957
],
[
3.7513599395751953,
8.466290473937988,
7.892499923706055
],
[
2.917840003967285,
1.8164600133895874,
7.27170991897583
],
[
1.6094199419021606,
0.183119997382164,
0.37661999464035034
],
[
9.010680198669434,
2.5998799800872803,
2.23334002494812
],
[
6.587490081787109,
2.156090021133423,
2.8558900356292725
],
[
4.352389812469482,
0.38694000244140625,
1.721940040588379
],
[
5.520500183105469,
5.618239879608154,
7.792479991912842
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9046469546567025924577909550343629208064160608470431811352559759742676221066399041858566720960007979802615216993427055663361380742899842733140130913446853 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.17044700682163239,
-0.5479220151901245,
0.008375000208616257
],
[
0.7902259826660156,
0.4192360043525696,
-0.6836479902267456
],
[
-0.44871699810028076,
-0.24358400702476501,
1.1023999452590942
],
[
-0.6815170049667358,
1.1124379634857178,
0.2868399918079376
],
[
0.6004220247268677,
0.32370999455451965,
-0.9534289836883545
],
[
1.5518889427185059,
-0.2965939939022064,
-0.5296970009803772
],
[
-0.29167699813842773,
3.868818998336792,
-4.656424045562744
],
[
-0.09886100143194199,
-2.332092046737671,
-0.6402580142021179
],
[
0.0009800000116229057,
-0.26807498931884766,
-0.25930100679397583
],
[
0.3557380139827728,
-2.907133102416992,
3.6216890811920166
],
[
-0.5553990006446838,
-0.38056498765945435,
1.3315500020980835
],
[
-1.2847260236740112,
-0.9342769980430603,
0.5136650204658508
],
[
1.445844054222107,
4.810763835906982,
0.8170469999313354
],
[
-0.45580101013183594,
0.9511430263519287,
0.817209005355835
],
[
0.9056310057640076,
-1.6858739852905273,
-0.0698229968547821
],
[
-1.3934420347213745,
-3.8370249271392822,
0.30893200635910034
],
[
0.12689900398254395,
0.3703800141811371,
1.580001950263977
],
[
-0.3272849917411804,
-0.7729060053825378,
0.15531599521636963
],
[
-0.8988100290298462,
0.29621899127960205,
1.5460989475250244
],
[
0.34006598591804504,
0.3526670038700104,
-0.9453369975090027
],
[
1.1418639421463013,
1.9249800443649292,
-0.9808099865913391
],
[
-1.0874689817428589,
-0.10075200349092484,
0.9907289743423462
],
[
-0.3023749887943268,
-0.12207899987697601,
-0.15825000405311584
],
[
0.5077990293502808,
-0.6200630068778992,
-0.4317759871482849
],
[
-0.2025810033082962,
-0.1808139979839325,
0.008070000447332859
],
[
3.6234190464019775,
-2.517080068588257,
-1.0128929615020752
],
[
-0.7678639888763428,
0.795428991317749,
-1.3329089879989624
],
[
-1.8916230201721191,
0.5765050053596497,
0.9892650246620178
],
[
1.056022047996521,
0.5862190127372742,
-0.2369610071182251
],
[
-1.3900190591812134,
0.3817349970340729,
-1.1152290105819702
],
[
0.09360399842262268,
0.36674898862838745,
-0.032868001610040665
],
[
-0.2917889952659607,
0.6098430156707764,
-0.03757400065660477
]
]
| null | [
[
0.08584011346101761,
0.9264307022094727,
-11.460618019104004
],
[
0.9264307022094727,
25.578350067138672,
-4.7903971672058105
],
[
-11.460618019104004,
-4.7903971672058105,
13.340215682983398
]
]
| true | null | null | -86.826912 | null | 1.862401 | 6.06095 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:27:39 | 10367625316822914717585423642646480950186859884479402533767668801865395505345546477958821052790468109986445193143704584997875847843297362363345388956077521 | PO_1036762531682291471758542 | null | null | null | [
"data.002_set.000_15"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9919208551737287798649199907223951695396477353925320029802628988755186601803653593431326628705522655025626540738022319988448209592917496568781019424311945 | CO_9919208551737287798649199 | 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 | [
[
8.536659240722656,
0,
0
],
[
-0.08814256638288498,
8.531391143798828,
0
],
[
0.13306576013565063,
-0.23638227581977844,
8.185441017150879
]
]
| [
[
4.24806022644043,
8.411120414733887,
4.097690105438232
],
[
6.445779800415039,
2.0152900218963623,
4.092450141906738
],
[
2.1832399368286133,
2.017129898071289,
4.093299865722656
],
[
2.1073999404907227,
2.129460096359253,
0.004809999838471413
],
[
-0.03068000078201294,
6.341780185699463,
2.046299934387207
],
[
2.2332499027252197,
-0.1752600073814392,
6.141499996185303
],
[
4.290559768676758,
4.142300128936768,
4.085760116577148
],
[
6.472569942474365,
6.15871000289917,
8.184370040893555
],
[
6.501110076904297,
-0.1761299967765808,
6.137919902801514
],
[
2.1412999629974365,
6.283530235290527,
4.0993499755859375
],
[
0.01647000014781952,
2.0782101154327393,
2.0532100200653076
],
[
2.1236801147460938,
4.20766019821167,
2.046560049057007
],
[
0.09187000244855881,
4.028039932250977,
8.1806001663208
],
[
4.303659915924072,
6.215929985046387,
6.130959987640381
],
[
6.350769996643066,
8.46914005279541,
2.0461699962615967
],
[
4.343669891357422,
1.9602999687194824,
6.147469997406006
],
[
8.57682991027832,
8.293720245361328,
8.182519912719727
],
[
4.358190059661865,
4.030069828033447,
8.182950019836426
],
[
4.305729866027832,
8.292160034179688,
8.180259704589844
],
[
8.568220138549805,
6.216100215911865,
6.1392998695373535
],
[
4.272029876708984,
2.0729899406433105,
2.047869920730591
],
[
4.229290008544922,
6.338290214538574,
2.0506999492645264
],
[
6.45835018157959,
4.088520050048828,
6.139130115509033
],
[
0.0823500007390976,
1.9518500566482544,
6.138919830322266
],
[
6.391679763793945,
4.206759929656982,
2.046689987182617
],
[
8.554400444030762,
4.141900062561035,
4.096350193023682
],
[
-0.020889999344944954,
8.412320137023926,
4.092840194702148
],
[
2.078439950942993,
8.470450401306152,
2.0513598918914795
],
[
2.20386004447937,
6.160739898681641,
8.185379981994629
],
[
6.518330097198486,
1.8923699855804443,
8.18118953704834
],
[
2.18681001663208,
4.089179992675781,
6.148069858551025
],
[
6.398799896240234,
6.2818498611450195,
4.096630096435547
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10585587490898162595900066678960080906327013338105701257981743367806576983987329401789301337861934246430795371852245304037926404270357394584278513460148374 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.009248999878764153,
0.029311999678611755,
-0.00927400030195713
],
[
-0.01063700020313263,
-0.01485699974000454,
-0.0011249999515712261
],
[
-0.009840000420808792,
-0.003198999911546707,
0.023125000298023224
],
[
0.0086899995803833,
0.0017529999604448676,
0.0024610001128166914
],
[
-0.00241800001822412,
-0.02235499955713749,
0.012253999710083008
],
[
-0.0071319998241961,
-0.007428999990224838,
-0.0041600000113248825
],
[
-0.005098000168800354,
0.006333000026643276,
0.03278300166130066
],
[
-0.02853200025856495,
0.012129999697208405,
0.018688999116420746
],
[
-0.0022100000642240047,
-0.00344299990683794,
0.003722999943420291
],
[
-0.043747998774051666,
-0.026565000414848328,
-0.008652999997138977
],
[
-0.024428000673651695,
-0.021139999851584435,
-0.026984000578522682
],
[
-0.016721000894904137,
0.014166000299155712,
0.0072639998979866505
],
[
-0.021240999922156334,
0.00017800000205170363,
0.04078900068998337
],
[
-0.005437999963760376,
0.0050650001503527164,
0.03686999902129173
],
[
-0.025989999994635582,
0.01310999970883131,
-0.006060000043362379
],
[
0.00686000008136034,
-0.014267000369727612,
-0.030040999874472618
],
[
0.012775000184774399,
0.002179000061005354,
0.01817600056529045
],
[
0.010733000002801418,
0.0032059999648481607,
0.02583800069987774
],
[
0.031975001096725464,
-0.0003429999924264848,
0.0266720000654459
],
[
0.01527199987322092,
0.01791200041770935,
-0.014405000023543835
],
[
0.044220998883247375,
-0.02246199920773506,
-0.034821998327970505
],
[
0.03332199901342392,
0.006775000132620335,
-0.0303179994225502
],
[
-0.007563999854028225,
-0.013195999898016453,
-0.0019499999471008778
],
[
-0.007853999733924866,
0.0015200000489130616,
-0.010981000028550625
],
[
0.007853000424802303,
-0.003011000109836459,
-0.020857999101281166
],
[
0.02386399917304516,
0.03340499848127365,
-0.008716000244021416
],
[
-0.002068999921903014,
-0.0034169999416917562,
0.0073899999260902405
],
[
-0.0007910000276751816,
-0.0011859999503940344,
-0.016687000170350075
],
[
-0.0061519998125731945,
0.01741800084710121,
0.005415000021457672
],
[
-0.02164600044488907,
0.00953300017863512,
0.04225200042128563
],
[
0.019259000197052956,
-0.007868999615311623,
-0.04767800122499466
],
[
0.025489000603556633,
-0.009217999875545502,
-0.030937999486923218
]
]
| null | [
[
-17.55290412902832,
0.318595826625824,
-1.7102744579315186
],
[
0.318595826625824,
-17.072275161743164,
2.6309781074523926
],
[
-1.7102744579315186,
2.6309781074523926,
-14.91538143157959
]
]
| true | null | null | -102.641022 | null | 0.030212 | 0.060602 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:44:46 | 2444025819661674151217145453676413212502586610957993756510649329686399899254978234437069937272299245377933819069254025250410193345503735171602629967486770 | PO_2444025819661674151217145 | null | null | null | [
"deepmd_set.000_70"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9919287897822570371229267451242975103618580289217227462532268898739065188094604481462932287822896934124129206853120272406564292834104023859972532291114610 | CO_9919287897822570371229267 | 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 | [
[
8.536659240722656,
0,
0
],
[
-0.08814256638288498,
8.531391143798828,
0
],
[
0.13306576013565063,
-0.23638227581977844,
8.185441017150879
]
]
| [
[
4.24806022644043,
8.411120414733887,
4.097690105438232
],
[
6.445779800415039,
2.0152900218963623,
4.092450141906738
],
[
2.1832399368286133,
2.017129898071289,
4.093299865722656
],
[
2.1073999404907227,
2.129460096359253,
0.004809999838471413
],
[
-0.03068000078201294,
6.341780185699463,
2.046299934387207
],
[
2.2332499027252197,
-0.1752600073814392,
6.141499996185303
],
[
4.290559768676758,
4.142300128936768,
4.085760116577148
],
[
6.472569942474365,
6.15871000289917,
8.184370040893555
],
[
6.501110076904297,
-0.1761299967765808,
6.137919902801514
],
[
2.1412999629974365,
6.283530235290527,
4.0993499755859375
],
[
0.01647000014781952,
2.0782101154327393,
2.0532100200653076
],
[
2.1236801147460938,
4.20766019821167,
2.046560049057007
],
[
0.09187000244855881,
4.028039932250977,
8.1806001663208
],
[
4.303659915924072,
6.215929985046387,
6.130959987640381
],
[
6.350769996643066,
8.46914005279541,
2.0461699962615967
],
[
4.343669891357422,
1.9602999687194824,
6.147469997406006
],
[
8.57682991027832,
8.293720245361328,
8.182519912719727
],
[
4.358190059661865,
4.030069828033447,
8.182950019836426
],
[
4.305729866027832,
8.292160034179688,
8.180259704589844
],
[
8.568220138549805,
6.216100215911865,
6.1392998695373535
],
[
4.272029876708984,
2.0729899406433105,
2.047869920730591
],
[
4.229290008544922,
6.338290214538574,
2.0506999492645264
],
[
6.45835018157959,
4.088520050048828,
6.139130115509033
],
[
0.0823500007390976,
1.9518500566482544,
6.138919830322266
],
[
6.391679763793945,
4.206759929656982,
2.046689987182617
],
[
8.554400444030762,
4.141900062561035,
4.096350193023682
],
[
-0.020889999344944954,
8.412320137023926,
4.092840194702148
],
[
2.078439950942993,
8.470450401306152,
2.0513598918914795
],
[
2.20386004447937,
6.160739898681641,
8.185379981994629
],
[
6.518330097198486,
1.8923699855804443,
8.18118953704834
],
[
2.18681001663208,
4.089179992675781,
6.148069858551025
],
[
6.398799896240234,
6.2818498611450195,
4.096630096435547
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10585587490898162595900066678960080906327013338105701257981743367806576983987329401789301337861934246430795371852245304037926404270357394584278513460148374 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.00980185196569591,
0.0268230147381538,
-0.006693936261095006
],
[
-0.011075851838065727,
-0.013351934493335538,
-0.001266857650646471
],
[
-0.0064470330944095605,
-0.001305162887579004,
0.021657254275191825
],
[
0.005670274597483818,
-0.00008474756390897272,
0.004054139470032907
],
[
-0.0005273428050952607,
-0.019787074020573878,
0.011086764736396876
],
[
-0.007474548414144981,
-0.005028437188271381,
-0.003089277433085679
],
[
-0.00474979618934695,
0.0030607838336194383,
0.02718926053155398
],
[
-0.02522387113725704,
0.010199612527058935,
0.01777900299192144
],
[
-0.002504855656646246,
-0.0017847885429635988,
0.0026815743414647895
],
[
-0.03703521764382246,
-0.022838109828406554,
-0.004998317368223697
],
[
-0.019235925431760954,
-0.017090915502264412,
-0.022631463759190108
],
[
-0.015897744598384556,
0.014536616666829979,
0.006492788376234435
],
[
-0.01890379247002909,
-0.0000698628175264862,
0.03559384297235629
],
[
-0.0043551474453937125,
0.0015871770425668098,
0.030327255859607306
],
[
-0.022451861408441548,
0.010964851575278739,
-0.005933088026144503
],
[
0.004936985912612696,
-0.010225660394412766,
-0.025043252969385917
],
[
0.009547436636581247,
0.0023947589927675894,
0.01483094089255723
],
[
0.010714495742957957,
0.004513503399613181,
0.022447291940282846
],
[
0.026107573404794377,
-0.0013720880942923372,
0.021865173394395553
],
[
0.013756299107624664,
0.014263857345248824,
-0.014455007111557503
],
[
0.037125748266598355,
-0.021087833606092073,
-0.03248906882842877
],
[
0.027692605812901474,
0.005972178139714474,
-0.026981435063725728
],
[
-0.007301722584755658,
-0.011282501345165983,
-0.00158042998013118
],
[
-0.0038386246422459254,
-0.0000018863648704329009,
-0.010977989366819344
],
[
0.007693153738110326,
-0.001988788452750887,
-0.0199463543371232
],
[
0.019819877134936624,
0.02828614812031966,
-0.007025946787236942
],
[
-0.001942571211642693,
-0.0035292984673859257,
0.006634408359904118
],
[
-0.0011370320748806937,
-0.0019948440655769865,
-0.014305494507329883
],
[
-0.0035921428518975217,
0.01647705809274161,
0.005200090152643136
],
[
-0.01728666513324699,
0.007352755577676105,
0.03790038604466764
],
[
0.016425121227386662,
-0.006482869568810569,
-0.04129999716807618
],
[
0.021743321100840454,
-0.007087511524865352,
-0.026971254305873705
]
]
| null | [
[
-33.967080524223775,
-0.013325786352787083,
-1.22468168759334
],
[
-0.013325786352787083,
-33.52926566368356,
1.7730265792860176
],
[
-1.22468168759334,
1.7730265792860176,
-33.79880199448088
]
]
| true | null | null | -122.575125 | null | 0.026139 | 0.053652 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:44:46 | 11541813951522598763811768900995079974076511866591719161677825233030182135527967221845715245408037871595125923895146804780129376129902431235493550029155177 | PO_1154181395152259876381176 | null | null | null | [
"deepmd_set.000_70"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9919287897822570371229267451242975103618580289217227462532268898739065188094604481462932287822896934124129206853120272406564292834104023859972532291114610 | CO_9919287897822570371229267 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.518826961517334,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
13.659867286682129
]
]
| [
[
2.374730110168457,
3.8847999572753906,
2.012510061264038
],
[
2.54338002204895,
3.8981499671936035,
5.939340114593506
],
[
4.277029991149902,
1.979259967803955,
0.5524899959564209
],
[
4.036709785461426,
2.305150032043457,
3.768399953842163
],
[
1.042870044708252,
2.1746199131011963,
6.850069999694824
],
[
4.351079940795898,
1.8446300029754639,
11.172900199890137
],
[
0.25571998953819275,
3.748579978942871,
12.382100105285645
],
[
5.1396098136901855,
0.21288999915122986,
5.659949779510498
],
[
3.051650047302246,
3.8003900051116943,
12.55090045928955
],
[
1.8469599485397339,
1.8874599933624268,
10.78950023651123
],
[
3.9075698852539062,
1.6207000017166138,
7.747499942779541
],
[
5.3256402015686035,
0.3426400125026703,
2.1861701011657715
],
[
0.17420999705791473,
0.26093000173568726,
9.446800231933594
],
[
1.4108099937438965,
1.787500023841858,
3.9102699756622314
],
[
1.4383800029754639,
1.702739953994751,
0.23701000213623047
],
[
2.974289894104004,
3.6711599826812744,
9.392720222473145
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7949038259477848179947909146177122388606562989048453316372738840863816260245766790697614947781773797270932442173939210013787817090153061877106264999633329 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
1.4739199397348106,
-0.9368614463180933,
0.4839063534492724
],
[
0.9128080795349829,
1.246724114569447,
-1.3010621233102833
],
[
-0.9445308214015802,
1.051003956781969,
-0.43830724830527484
],
[
0.4137050487844048,
-0.0287462611044927,
0.3560068160656667
],
[
-1.0956070681097898,
-1.5889575207672306,
1.8959394909923861
],
[
1.734198969231313,
0.15151168327023476,
-0.6849939039541095
],
[
0.6551053931027926,
-0.16375395481374097,
0.12611400724124838
],
[
0.18619197063958792,
0.0324233602351044,
-0.8053387852650238
],
[
-0.6669575010753498,
-0.09388426198288478,
0.6233280529444122
],
[
-2.6497782884041485,
-0.6590962946081557,
0.7087686122306779
],
[
0.1124666768942282,
0.8854423081592712,
-0.3694557845088709
],
[
-0.7384370534536301,
-1.3599957657121102,
0.959589639266064
],
[
0.3184796765522917,
-0.7798010426799639,
-1.0151167857675967
],
[
-0.29336844426771475,
0.44262559630093834,
0.34108245140155824
],
[
0.361762246351281,
1.2286401855764784,
0.2580027987878908
],
[
0.220043232246762,
0.5727253852937902,
-1.138464619448136
]
]
| null | [
[
14.601515164037897,
3.011672994663346,
-0.5636218423992653
],
[
3.011672994663346,
7.21759774905134,
-3.765855917817622
],
[
-0.5636218423992653,
-3.765855917817622,
2.0760702653232688
]
]
| true | null | null | -58.765907 | null | 1.439017 | 2.821008 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:22:56 | 10978198411725771036253085276012171403486158514148490815438772139428288634204576834888417229421345098044449861804791696461922313262293915247646666952118118 | PO_1097819841172577103625308 | null | null | null | [
"data.032_set.000_2"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 992209273704342880794526182633935096300050018247623766811633847437391128259472169124899479365066851589186041957375657774877822477143705168737802647384070 | CO_9922092737043428807945261 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au16 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 16 | [
[
5.518826961517334,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
13.659867286682129
]
]
| [
[
2.374730110168457,
3.8847999572753906,
2.012510061264038
],
[
2.54338002204895,
3.8981499671936035,
5.939340114593506
],
[
4.277029991149902,
1.979259967803955,
0.5524899959564209
],
[
4.036709785461426,
2.305150032043457,
3.768399953842163
],
[
1.042870044708252,
2.1746199131011963,
6.850069999694824
],
[
4.351079940795898,
1.8446300029754639,
11.172900199890137
],
[
0.25571998953819275,
3.748579978942871,
12.382100105285645
],
[
5.1396098136901855,
0.21288999915122986,
5.659949779510498
],
[
3.051650047302246,
3.8003900051116943,
12.55090045928955
],
[
1.8469599485397339,
1.8874599933624268,
10.78950023651123
],
[
3.9075698852539062,
1.6207000017166138,
7.747499942779541
],
[
5.3256402015686035,
0.3426400125026703,
2.1861701011657715
],
[
0.17420999705791473,
0.26093000173568726,
9.446800231933594
],
[
1.4108099937438965,
1.787500023841858,
3.9102699756622314
],
[
1.4383800029754639,
1.702739953994751,
0.23701000213623047
],
[
2.974289894104004,
3.6711599826812744,
9.392720222473145
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7949038259477848179947909146177122388606562989048453316372738840863816260245766790697614947781773797270932442173939210013787817090153061877106264999633329 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
1.6873979568481445,
-0.9236429929733276,
0.44519099593162537
],
[
0.9136030077934265,
1.2238349914550781,
-1.3266390562057495
],
[
-1.0199949741363525,
1.0337070226669312,
-0.4293150007724762
],
[
0.3974759876728058,
-0.13185599446296692,
0.2938790023326874
],
[
-1.0745669603347778,
-1.6382019519805908,
1.959589958190918
],
[
1.7881790399551392,
0.17344200611114502,
-0.8291059732437134
],
[
0.6407179832458496,
-0.10239999741315842,
0.16737399995326996
],
[
0.2908729910850525,
-0.0007409999961964786,
-0.9185190200805664
],
[
-0.7444930076599121,
-0.0991320013999939,
0.6188690066337585
],
[
-2.782711982727051,
-0.6696799993515015,
0.8304849863052368
],
[
0.10699699819087982,
1.0267939567565918,
-0.37789401412010193
],
[
-0.7250239849090576,
-1.4742900133132935,
1.023144006729126
],
[
0.30758199095726013,
-0.930154025554657,
-1.0579999685287476
],
[
-0.4154430031776428,
0.590686023235321,
0.4544459879398346
],
[
0.3822050094604492,
1.3152610063552856,
0.27156201004981995
],
[
0.2472050040960312,
0.6063730120658875,
-1.125067949295044
]
]
| null | [
[
25.58478546142578,
2.953618049621582,
-0.23290441930294037
],
[
2.953618049621582,
18.04883575439453,
-3.918264865875244
],
[
-0.23290441930294037,
-3.918264865875244,
10.576032638549805
]
]
| true | null | null | -47.903538 | null | 1.524256 | 2.980212 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:22:56 | 800615438933337451741187874471731346646852074480685723048941208113277092750000994339357329869386448731124713543978888409545536926354101954442474770713565 | PO_8006154389333374517411878 | null | null | null | [
"data.032_set.000_2"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 992209273704342880794526182633935096300050018247623766811633847437391128259472169124899479365066851589186041957375657774877822477143705168737802647384070 | CO_9922092737043428807945261 | 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 | [
[
5.953230381011963,
0,
0
],
[
3.0505897998809814,
5.113522529602051,
0
],
[
-0.11301584541797638,
0.015003683976829052,
9.544313430786133
]
]
| [
[
3.0620501041412354,
5.049079895019531,
4.724020004272461
],
[
4.691979885101318,
2.44884991645813,
0.0444599986076355
],
[
1.1578700542449951,
1.0986299514770508,
7.17995023727417
],
[
6.056190013885498,
3.061269998550415,
2.393170118331909
],
[
2.8046600818634033,
3.6843199729919434,
7.067399978637695
],
[
7.4253997802734375,
2.5862200260162354,
4.777100086212158
],
[
3.0079898834228516,
3.4890599250793457,
2.363990068435669
],
[
3.9391000270843506,
1.093269944190979,
7.328100204467773
],
[
4.404469966888428,
0.7950900197029114,
2.5396299362182617
],
[
1.6721099615097046,
2.499069929122925,
9.479570388793945
],
[
5.758379936218262,
3.6670100688934326,
7.13778018951416
],
[
4.465700149536133,
2.6695098876953125,
4.8572001457214355
],
[
1.6158100366592407,
0.6799499988555908,
2.2581100463867188
],
[
5.9245100021362305,
5.0720601081848145,
4.643040180206299
],
[
6.169139862060547,
4.923230171203613,
0.05835000053048134
],
[
3.103179931640625,
5.046770095825195,
9.482660293579102
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12655713150677458442660616181157765977021027611754935350755823280077018746094931894983956783093951085213743374261919304759868643138061585944348665013796981 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.2629919946193695,
0.9670389890670776,
-0.005233000032603741
],
[
0.011443999595940113,
0.046303000301122665,
0.18141800165176392
],
[
-0.4555180072784424,
-0.08593100309371948,
-0.5024179816246033
],
[
-0.002976000076159835,
0.5576580166816711,
-0.07112199813127518
],
[
-0.33499500155448914,
-0.1320980042219162,
0.3825710117816925
],
[
0.1190200001001358,
-0.3189829885959625,
-0.024375999346375465
],
[
-0.0006000000284984708,
-0.5772600173950195,
-0.10779699683189392
],
[
0.7564780116081238,
-0.10422399640083313,
-0.86558997631073
],
[
0.21730899810791016,
0.2173839956521988,
-0.6084719896316528
],
[
-0.06479000300168991,
0.08199699968099594,
0.27808600664138794
],
[
-0.013287000358104706,
-0.3534190058708191,
0.06710799783468246
],
[
-0.01669199950993061,
-1.0715689659118652,
-0.14036500453948975
],
[
-0.28575000166893005,
0.24042700231075287,
0.152879998087883
],
[
0.3133609890937805,
0.3794209957122803,
0.7184169888496399
],
[
0.2059199959039688,
0.03814199939370155,
0.32711300253868103
],
[
-0.185930997133255,
0.11511000245809555,
0.21778200566768646
]
]
| null | [
[
-0.4026889204978943,
1.1672313213348389,
0.9787406325340271
],
[
1.1672313213348389,
0.708992600440979,
0.13436080515384674
],
[
0.9787406325340271,
0.13436080515384674,
7.549619197845459
]
]
| true | null | null | -50.592167 | null | 0.589671 | 1.154282 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:29:20 | 9632480631406783513245535286296433384419841199814749760382776107911386427680335049508229842013462210569885052323638605600077806177827372380646241722332308 | PO_9632480631406783513245535 | null | null | null | [
"data.008_set.000_44"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9924687953869526040231172548822606107871767950794311006744107180987336355220735318834696406826223878282813021831725903570390728788977826024369342109356787 | CO_9924687953869526040231172 | 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 | [
[
5.953230381011963,
0,
0
],
[
3.0505897998809814,
5.113522529602051,
0
],
[
-0.11301584541797638,
0.015003683976829052,
9.544313430786133
]
]
| [
[
3.0620501041412354,
5.049079895019531,
4.724020004272461
],
[
4.691979885101318,
2.44884991645813,
0.0444599986076355
],
[
1.1578700542449951,
1.0986299514770508,
7.17995023727417
],
[
6.056190013885498,
3.061269998550415,
2.393170118331909
],
[
2.8046600818634033,
3.6843199729919434,
7.067399978637695
],
[
7.4253997802734375,
2.5862200260162354,
4.777100086212158
],
[
3.0079898834228516,
3.4890599250793457,
2.363990068435669
],
[
3.9391000270843506,
1.093269944190979,
7.328100204467773
],
[
4.404469966888428,
0.7950900197029114,
2.5396299362182617
],
[
1.6721099615097046,
2.499069929122925,
9.479570388793945
],
[
5.758379936218262,
3.6670100688934326,
7.13778018951416
],
[
4.465700149536133,
2.6695098876953125,
4.8572001457214355
],
[
1.6158100366592407,
0.6799499988555908,
2.2581100463867188
],
[
5.9245100021362305,
5.0720601081848145,
4.643040180206299
],
[
6.169139862060547,
4.923230171203613,
0.05835000053048134
],
[
3.103179931640625,
5.046770095825195,
9.482660293579102
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12655713150677458442660616181157765977021027611754935350755823280077018746094931894983956783093951085213743374261919304759868643138061585944348665013796981 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.21546740593522123,
0.880060178868861,
-0.006138479537593629
],
[
0.06801898904740786,
0.01875142983556697,
0.22175330994468612
],
[
-0.5065540307154499,
-0.02887905715381134,
-0.48575825099657344
],
[
0.005870727843721203,
0.3869218483217862,
-0.07149207959537428
],
[
-0.3390145764894359,
-0.04587973825060315,
0.31984908835398695
],
[
0.12166137245272865,
-0.30537459972907555,
-0.019550015135258853
],
[
-0.03966619382321436,
-0.4545158714414542,
-0.11487941714769664
],
[
0.6295922462420616,
-0.10030979647173763,
-0.8456983345589121
],
[
0.14110777168210858,
0.23962742932927475,
-0.4994327520963593
],
[
-0.025309478006017884,
0.11848983999678542,
0.3270786720866325
],
[
-0.025264602254072076,
-0.2689299989274688,
0.0418211795455833
],
[
0.014680252260625526,
-0.9825213400602691,
-0.09478965626636371
],
[
-0.2306049529468802,
0.18352951815014634,
0.0692074743523447
],
[
0.2919460374915107,
0.3273426485329591,
0.6175562765187095
],
[
0.23274839913614467,
-0.0475609103562485,
0.34881277296511914
],
[
-0.1237435668050269,
0.07924543912304394,
0.1916622781718681
]
]
| null | [
[
-8.883105888316004,
0.9848818714667722,
0.5873240378673683
],
[
0.9848818714667722,
-8.329821500911937,
0.2598073820929283
],
[
0.5873240378673683,
0.2598073820929283,
-1.835654554001076
]
]
| true | null | null | -60.991679 | null | 0.529164 | 1.059082 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:29:20 | 11044966853162150868982553527189823753908866615771893905586482619876717313519520697322745613052935331958908607596607913951275288159786476786790408815455855 | PO_1104496685316215086898255 | null | null | null | [
"data.008_set.000_44"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9924687953869526040231172548822606107871767950794311006744107180987336355220735318834696406826223878282813021831725903570390728788977826024369342109356787 | CO_9924687953869526040231172 | 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,
13.757920265197754
]
]
| [
[
3.7988200187683105,
1.871209979057312,
6.0722198486328125
],
[
0.07277999818325043,
1.7742899656295776,
1.6304099559783936
],
[
3.8925299644470215,
0.11630000174045563,
8.189140319824219
],
[
1.8833500146865845,
2.059609889984131,
8.210570335388184
],
[
1.995609998703003,
3.8077900409698486,
1.537600040435791
],
[
1.7730200290679932,
1.9272300004959106,
13.204999923706055
],
[
0.2990100085735321,
3.7193799018859863,
3.4861900806427
],
[
3.7469000816345215,
0.0392800010740757,
13.063799858093262
],
[
2.2193400859832764,
1.8150700330734253,
3.743459939956665
],
[
1.919819951057434,
0.24730999767780304,
10.477700233459473
],
[
3.87037992477417,
2.1837799549102783,
10.28339958190918
],
[
1.8452399969100952,
3.853140115737915,
6.163949966430664
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3670763620537319712620815657762593998326310017294997609346802343247569774210370669686520051641279138028392893828717781304747661472191098666908751082420976 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.1748799979686737,
0.48575299978256226,
-0.9789680242538452
],
[
-0.3979710042476654,
0.6799479722976685,
-1.250285029411316
],
[
-0.6729789972305298,
-0.09970299899578094,
0.7260090112686157
],
[
0.4771389961242676,
-0.17334899306297302,
0.46852898597717285
],
[
1.0601990222930908,
-0.534932017326355,
-1.2008459568023682
],
[
0.33194699883461,
0.40676599740982056,
-1.1390750408172607
],
[
-0.8886060118675232,
0.20440399646759033,
2.7471330165863037
],
[
-0.08570799976587296,
-0.5732330083847046,
-0.8743270039558411
],
[
-0.19050799310207367,
-0.26337599754333496,
1.0359580516815186
],
[
0.04948199912905693,
-0.13441699743270874,
0.8299610018730164
],
[
-0.07952599972486496,
0.018055999651551247,
1.2113239765167236
],
[
0.22165100276470184,
-0.01591699942946434,
-1.5754139423370361
]
]
| null | [
[
18.6411075592041,
0.055217355489730835,
-2.714465618133545
],
[
0.055217355489730835,
18.280960083007812,
-1.2902017831802368
],
[
-2.714465618133545,
-1.2902017831802368,
12.006736755371094
]
]
| true | null | null | -36.683918 | null | 1.324166 | 2.894502 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:38:21 | 5766368894792921883335080699988774672474128663893358246115749797131281548482181609150793081828366732448653290268046019222689780680222202819194940950461683 | PO_5766368894792921883335080 | null | null | null | [
"data.024_set.000_4"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9932945460794645789633051202635187989193241686399648405774942578455822064934110470621005744722790886266052736347978819327457725948515708338171110792350950 | CO_9932945460794645789633051 | 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,
13.757920265197754
]
]
| [
[
3.7988200187683105,
1.871209979057312,
6.0722198486328125
],
[
0.07277999818325043,
1.7742899656295776,
1.6304099559783936
],
[
3.8925299644470215,
0.11630000174045563,
8.189140319824219
],
[
1.8833500146865845,
2.059609889984131,
8.210570335388184
],
[
1.995609998703003,
3.8077900409698486,
1.537600040435791
],
[
1.7730200290679932,
1.9272300004959106,
13.204999923706055
],
[
0.2990100085735321,
3.7193799018859863,
3.4861900806427
],
[
3.7469000816345215,
0.0392800010740757,
13.063799858093262
],
[
2.2193400859832764,
1.8150700330734253,
3.743459939956665
],
[
1.919819951057434,
0.24730999767780304,
10.477700233459473
],
[
3.87037992477417,
2.1837799549102783,
10.28339958190918
],
[
1.8452399969100952,
3.853140115737915,
6.163949966430664
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3670763620537319712620815657762593998326310017294997609346802343247569774210370669686520051641279138028392893828717781304747661472191098666908751082420976 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.09340741100339504,
0.4463412850361731,
-0.902638912986516
],
[
-0.3831796140817985,
0.6217501882734555,
-1.1326713405422901
],
[
-0.6359976299411493,
-0.08614395847484328,
0.6548887371838642
],
[
0.4636043744583552,
-0.16706102752891966,
0.41654963692007585
],
[
1.0476480933485888,
-0.5238336088199863,
-1.1543589631154174
],
[
0.28699403629529213,
0.41094683433455736,
-1.0254383874548225
],
[
-0.8121636169403318,
0.17376433310877676,
2.5633910550224344
],
[
-0.1377446630465172,
-0.5293894403641796,
-0.7815881439688549
],
[
-0.08636057159051885,
-0.26717163521284587,
0.9977851127843181
],
[
0.06562257028288823,
-0.09634334482564572,
0.7531579165864967
],
[
-0.08725932534648285,
0.040437621201986906,
1.0736176192698268
],
[
0.18542894673415172,
-0.02329729329465821,
-1.462695283373434
]
]
| null | [
[
9.749897312260426,
0.028525326326700507,
-2.503376947156183
],
[
0.028525326326700507,
9.44381436555153,
-1.130597543926016
],
[
-2.503376947156183,
-1.130597543926016,
5.86215088740272
]
]
| true | null | null | -45.009894 | null | 1.225573 | 2.694583 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:38:21 | 4496824838977572615829007593602653347742484578780917768008124102295065072090479229325513150263009249237898054955691000306400670823889936071254159437659166 | PO_4496824838977572615829007 | null | null | null | [
"data.024_set.000_4"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9932945460794645789633051202635187989193241686399648405774942578455822064934110470621005744722790886266052736347978819327457725948515708338171110792350950 | CO_9932945460794645789633051 | 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 | [
[
3.9498536586761475,
0,
0
],
[
-0.0184260793030262,
4.055147647857666,
0
],
[
-0.06170916557312012,
0.06066536158323288,
10.34557056427002
]
]
| [
[
0.013209999538958073,
0.05135999992489815,
3.9766199588775635
],
[
1.8694900274276733,
4.0630598068237305,
9.443249702453613
],
[
1.897629976272583,
2.0568699836730957,
3.9122700691223145
],
[
-0.05593999847769737,
4.0487799644470215,
7.735459804534912
],
[
-0.03756000101566315,
2.103800058364868,
9.544919967651367
],
[
1.897029995918274,
4.053460121154785,
2.0983500480651855
],
[
3.928689956665039,
0.017230000346899033,
0.373879998922348
],
[
3.8505899906158447,
2.0979299545288086,
5.931509971618652
],
[
1.959589958190918,
0.08014000207185745,
5.876739978790283
],
[
2.0009400844573975,
1.9841500520706177,
0.3357299864292145
],
[
1.9258500337600708,
2.060879945755005,
7.775320053100586
],
[
0.011800000444054604,
2.044689893722534,
2.0958399772644043
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10833592541107885894142804035473105484592279408427301461282488098740077803176729367983415068459556136782862202079613830017235978782606625718857376097861826 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.9068549871444702,
-0.2045689970254898,
0.6895089745521545
],
[
0.679427981376648,
0.6575049757957458,
-8.524662017822266
],
[
0.913008987903595,
0.16081100702285767,
1.5196340084075928
],
[
-0.29697099328041077,
1.039955973625183,
-1.764902949333191
],
[
-0.06792899966239929,
-0.4689309895038605,
-11.703791618347168
],
[
1.1361420154571533,
-0.05567299947142601,
1.8278110027313232
],
[
-0.524046003818512,
-0.07877299934625626,
9.46288776397705
],
[
0.6151949763298035,
-0.3574320077896118,
-1.403918981552124
],
[
-0.3279609978199005,
-0.2716529965400696,
-0.6643379926681519
],
[
-0.1569100022315979,
-0.09922599792480469,
10.993821144104004
],
[
-0.1675949990749359,
-0.38240399956703186,
-2.34342098236084
],
[
-0.8955069780349731,
0.06038900092244148,
1.9113709926605225
]
]
| null | [
[
109.37564849853516,
0.3676987290382385,
1.1969070434570312
],
[
0.3676987290382385,
99.31161499023438,
-0.9876183867454529
],
[
1.1969070434570312,
-0.9876183867454529,
93.26982116699219
]
]
| true | null | null | -23.039011 | null | 4.564891 | 11.713379 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:31:11 | 1735362629068121738647782176583373809614064334527518679709698321970082116383169669384513963188380305402613452022374897376940877174803911249646208124414194 | PO_1735362629068121738647782 | null | null | null | [
"data.026_set.000_75"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9937484661787704249374452694472422548990113438370275314856973106369766939712715206241273977705089984824404919198152871426353250326399052186507496604824722 | CO_9937484661787704249374452 | 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 | [
[
3.9498536586761475,
0,
0
],
[
-0.0184260793030262,
4.055147647857666,
0
],
[
-0.06170916557312012,
0.06066536158323288,
10.34557056427002
]
]
| [
[
0.013209999538958073,
0.05135999992489815,
3.9766199588775635
],
[
1.8694900274276733,
4.0630598068237305,
9.443249702453613
],
[
1.897629976272583,
2.0568699836730957,
3.9122700691223145
],
[
-0.05593999847769737,
4.0487799644470215,
7.735459804534912
],
[
-0.03756000101566315,
2.103800058364868,
9.544919967651367
],
[
1.897029995918274,
4.053460121154785,
2.0983500480651855
],
[
3.928689956665039,
0.017230000346899033,
0.373879998922348
],
[
3.8505899906158447,
2.0979299545288086,
5.931509971618652
],
[
1.959589958190918,
0.08014000207185745,
5.876739978790283
],
[
2.0009400844573975,
1.9841500520706177,
0.3357299864292145
],
[
1.9258500337600708,
2.060879945755005,
7.775320053100586
],
[
0.011800000444054604,
2.044689893722534,
2.0958399772644043
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10833592541107885894142804035473105484592279408427301461282488098740077803176729367983415068459556136782862202079613830017235978782606625718857376097861826 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.8666979228594915,
-0.19440910898092434,
0.6670679136515713
],
[
0.651302314484282,
0.6290817249497472,
-8.437215215873756
],
[
0.8786326890282006,
0.15207665808380086,
1.4692756698937521
],
[
-0.28873564147447983,
1.0004684388389002,
-1.696612614530086
],
[
-0.047956479830251524,
-0.43552705409009707,
-11.562632970050842
],
[
1.0985694555298442,
-0.06251909887179019,
1.7557879801122322
],
[
-0.5433668074027342,
-0.05464509574607351,
9.36558063064871
],
[
0.57469059630153,
-0.342146419864888,
-1.343614698397579
],
[
-0.30228415599399533,
-0.24605441320558452,
-0.654524730224753
],
[
-0.1264680192971168,
-0.13015423840233267,
10.858690260944302
],
[
-0.16341446401287069,
-0.38035318404267093,
-2.258197655325977
],
[
-0.8642715644729155,
0.06418176152959029,
1.8363947735013326
]
]
| null | [
[
95.840242218772,
0.3279302908872012,
1.1443601054435066
],
[
0.3279302908872012,
85.94882882122228,
-0.9233389650183405
],
[
1.1443601054435066,
-0.9233389650183405,
80.97865899438102
]
]
| true | null | null | -33.458209 | null | 4.481641 | 11.570932 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:31:11 | 7187202939668171542967401210191970115504577624341454691699430672486742921467556800417681309366712981764372387799926555480856428044903589484110262550413345 | PO_7187202939668171542967401 | null | null | null | [
"data.026_set.000_75"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9937484661787704249374452694472422548990113438370275314856973106369766939712715206241273977705089984824404919198152871426353250326399052186507496604824722 | CO_9937484661787704249374452 | 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 | [
[
5.680690765380859,
0,
0
],
[
2.8694305419921875,
4.976551055908203,
0
],
[
0.21678633987903595,
-0.12763193249702454,
9.246695518493652
]
]
| [
[
1.5914499759674072,
0.7237399816513062,
6.939040184020996
],
[
4.430210113525391,
0.7309399843215942,
6.92963981628418
],
[
0.2390500009059906,
-0.11004000157117844,
9.23604965209961
],
[
1.4723600149154663,
0.8126999735832214,
2.3182899951934814
],
[
1.5642600059509277,
2.4115400314331055,
4.614019870758057
],
[
2.9212100505828857,
3.2828400135040283,
2.308350086212158
],
[
7.113289833068848,
2.4996800422668457,
0.010169999673962593
],
[
4.29095983505249,
2.4931600093841553,
0.0037499999161809683
],
[
5.823180198669434,
4.90871000289917,
4.604060173034668
],
[
4.373010158538818,
2.4352900981903076,
4.651669979095459
],
[
3.010849952697754,
3.249389886856079,
6.944089889526367
],
[
5.910409927368164,
4.842430114746094,
9.235610008239746
],
[
5.839449882507324,
3.2167000770568848,
6.945469856262207
],
[
4.330599784851074,
0.7698900103569031,
2.2882800102233887
],
[
5.7255401611328125,
3.28587007522583,
2.3178300857543945
],
[
2.9931399822235107,
4.9124298095703125,
4.621500015258789
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3083073277845691419463404044589505358022277989027435966636966241787939216762581789578419264085038114071682486243508244026978087066089627455261884954537346 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.06839899718761444,
0.2789149880409241,
-0.14728499948978424
],
[
-0.15650500357151031,
0.08163399994373322,
0.033406998962163925
],
[
-0.20866400003433228,
-0.13712500035762787,
0.09207499772310257
],
[
0.08014799654483795,
-0.008555999957025051,
-0.12484800070524216
],
[
-0.20988500118255615,
0.126787006855011,
0.1880979984998703
],
[
-0.10251399874687195,
-0.031092999503016472,
0.009127999655902386
],
[
0.19056099653244019,
0.018269000574946404,
-0.05465500056743622
],
[
-0.22722800076007843,
-0.16814500093460083,
-0.04254100099205971
],
[
0.17187100648880005,
-0.05864600092172623,
0.14260900020599365
],
[
0.20616300404071808,
-0.20827800035476685,
-0.2480420023202896
],
[
-0.15060199797153473,
-0.24619899690151215,
0.03389599919319153
],
[
0.270922988653183,
0.1453540027141571,
0.11666800081729889
],
[
0.24243199825286865,
-0.013318999670445919,
-0.19985300302505493
],
[
-0.15899400413036346,
0.16556499898433685,
0.18035100400447845
],
[
0.14191800355911255,
-0.004939999897032976,
0.04823800176382065
],
[
-0.1580290049314499,
0.05976799875497818,
-0.02727299928665161
]
]
| null | [
[
27.63547706604004,
-0.24715842306613922,
-1.5274678468704224
],
[
-0.24715842306613922,
25.954633712768555,
0.8700560331344604
],
[
-1.5274678468704224,
0.8700560331344604,
33.316253662109375
]
]
| true | null | null | -50.010811 | null | 0.248775 | 0.383937 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:17:07 | 9133255149047515927995005741317096739297186770187837030005501254642856715125653569059119795158554183547086503121578279870671578510302425979620707284437386 | PO_9133255149047515927995005 | null | null | null | [
"deepmd_set.000_651"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9939642721078896386606016369870875209022275212525531609273510401213483767554723785546365287982985430030290526265630891353324916421356622904204514478324753 | CO_9939642721078896386606016 | 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 | [
[
5.680690765380859,
0,
0
],
[
2.8694305419921875,
4.976551055908203,
0
],
[
0.21678633987903595,
-0.12763193249702454,
9.246695518493652
]
]
| [
[
1.5914499759674072,
0.7237399816513062,
6.939040184020996
],
[
4.430210113525391,
0.7309399843215942,
6.92963981628418
],
[
0.2390500009059906,
-0.11004000157117844,
9.23604965209961
],
[
1.4723600149154663,
0.8126999735832214,
2.3182899951934814
],
[
1.5642600059509277,
2.4115400314331055,
4.614019870758057
],
[
2.9212100505828857,
3.2828400135040283,
2.308350086212158
],
[
7.113289833068848,
2.4996800422668457,
0.010169999673962593
],
[
4.29095983505249,
2.4931600093841553,
0.0037499999161809683
],
[
5.823180198669434,
4.90871000289917,
4.604060173034668
],
[
4.373010158538818,
2.4352900981903076,
4.651669979095459
],
[
3.010849952697754,
3.249389886856079,
6.944089889526367
],
[
5.910409927368164,
4.842430114746094,
9.235610008239746
],
[
5.839449882507324,
3.2167000770568848,
6.945469856262207
],
[
4.330599784851074,
0.7698900103569031,
2.2882800102233887
],
[
5.7255401611328125,
3.28587007522583,
2.3178300857543945
],
[
2.9931399822235107,
4.9124298095703125,
4.621500015258789
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3083073277845691419463404044589505358022277989027435966636966241787939216762581789578419264085038114071682486243508244026978087066089627455261884954537346 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.07116308356574368,
0.2654163100271208,
-0.14039478200654296
],
[
-0.1496310821479899,
0.07569006028740488,
0.030006723494860412
],
[
-0.19834096591110992,
-0.12490554432327362,
0.08794124171025527
],
[
0.07549814258257176,
-0.00014722720432657974,
-0.11807831473641757
],
[
-0.19584948088251766,
0.11739391195765027,
0.17945961802738297
],
[
-0.09628794932926917,
-0.03443023940120872,
0.004631503649445336
],
[
0.18664588090488035,
0.02026529797246054,
-0.05039848132058033
],
[
-0.21555658350919554,
-0.16192375994442915,
-0.03764091386209419
],
[
0.16832304108280852,
-0.055652715660194696,
0.13109316021546433
],
[
0.19590557025446437,
-0.1955677278976261,
-0.22699739189954857
],
[
-0.152566291571267,
-0.23010503618816508,
0.03523749642435703
],
[
0.2543716896171069,
0.14080621581906005,
0.11042905216962036
],
[
0.23071103602354562,
-0.01939417652057915,
-0.19369365338399744
],
[
-0.14848398080424996,
0.14656170921813744,
0.1646663008886389
],
[
0.12754833261137288,
-0.00538051645806994,
0.04773131301078316
],
[
-0.15345646255601555,
0.06136443568637235,
-0.024019877942324377
]
]
| null | [
[
14.505692307561374,
-0.20826599503160553,
-1.3222958324533678
],
[
-0.20826599503160553,
13.10315571335467,
0.7490702736307623
],
[
-1.3222958324533678,
0.7490702736307623,
20.122141069194548
]
]
| true | null | null | -61.385916 | null | 0.235473 | 0.357985 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:17:07 | 8702780587692594103495649017134334479856496842568814930175613562251666380385806553709360124120987724426817832734241573633166745836107383942368560539204395 | PO_8702780587692594103495649 | null | null | null | [
"deepmd_set.000_651"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9939642721078896386606016369870875209022275212525531609273510401213483767554723785546365287982985430030290526265630891353324916421356622904204514478324753 | CO_9939642721078896386606016 | 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 | [
[
3.799698829650879,
0,
0
],
[
-0.05871022120118141,
3.8175079822540283,
0
],
[
0.3810514509677887,
0.11570275574922562,
14.335052490234375
]
]
| [
[
2.2393600940704346,
3.8757998943328857,
10.727499961853027
],
[
4.113120079040527,
0.3556300103664398,
13.07129955291748
],
[
1.7391999959945679,
0.841949999332428,
5.806280136108398
],
[
0.19857999682426453,
3.3887898921966553,
3.6747400760650635
],
[
2.1054599285125732,
1.2624000310897827,
3.5038199424743652
],
[
2.3800899982452393,
2.173180103302002,
12.973899841308594
],
[
0.1879200041294098,
1.249210000038147,
1.2082500457763672
],
[
3.842789888381958,
0.2264000028371811,
8.485759735107422
],
[
1.972100019454956,
2.357029914855957,
8.226460456848145
],
[
1.8400399684906006,
3.159679889678955,
1.2450599670410156
],
[
3.5741701126098633,
2.5516300201416016,
6.029590129852295
],
[
0.5451599955558777,
2.141510009765625,
10.577699661254883
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11018268940079799943291010010904137961599340598928120580744277616093216549421935044669662868934813931754747032677773144300810578037760894055161744476086067 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
1.9626339673995972,
2.6473100185394287,
0.6496919989585876
],
[
1.9184149503707886,
-1.129215955734253,
-0.43008801341056824
],
[
-1.307803988456726,
-2.8106749057769775,
4.353122234344482
],
[
-0.4647490084171295,
-1.9257830381393433,
-1.5768990516662598
],
[
1.345842957496643,
3.1406030654907227,
-4.41455602645874
],
[
-1.8880070447921753,
0.6433709859848022,
0.21442300081253052
],
[
-2.2084109783172607,
0.10108000040054321,
0.29841798543930054
],
[
1.2391239404678345,
2.6271190643310547,
-0.5066180229187012
],
[
-1.0656110048294067,
-2.3938450813293457,
-0.24586999416351318
],
[
2.302074909210205,
0.21678200364112854,
-0.1981469988822937
],
[
0.6379979848861694,
1.4381029605865479,
1.3539880514144897
],
[
-2.4715089797973633,
-2.5548501014709473,
0.5025359988212585
]
]
| null | [
[
30.98811149597168,
7.351200103759766,
-2.143049478530884
],
[
7.351200103759766,
30.666950225830078,
-1.5093252658843994
],
[
-2.143049478530884,
-1.5093252658843994,
21.68851661682129
]
]
| true | null | null | -34.330242 | null | 3.074033 | 5.582382 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:23:59 | 1809772098230347574833026550584892435336846301922192733619903355326860766926864188508064659061222161451630326553622131294033536869427770556486126302487192 | PO_1809772098230347574833026 | null | null | null | [
"data.027_set.000_26"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9942628079394196683047849045363659282153918558067496899005021699256490109608879907236063344431460228956878603841970973770365344205108604422242510773566799 | CO_9942628079394196683047849 | 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 | [
[
3.799698829650879,
0,
0
],
[
-0.05871022120118141,
3.8175079822540283,
0
],
[
0.3810514509677887,
0.11570275574922562,
14.335052490234375
]
]
| [
[
2.2393600940704346,
3.8757998943328857,
10.727499961853027
],
[
4.113120079040527,
0.3556300103664398,
13.07129955291748
],
[
1.7391999959945679,
0.841949999332428,
5.806280136108398
],
[
0.19857999682426453,
3.3887898921966553,
3.6747400760650635
],
[
2.1054599285125732,
1.2624000310897827,
3.5038199424743652
],
[
2.3800899982452393,
2.173180103302002,
12.973899841308594
],
[
0.1879200041294098,
1.249210000038147,
1.2082500457763672
],
[
3.842789888381958,
0.2264000028371811,
8.485759735107422
],
[
1.972100019454956,
2.357029914855957,
8.226460456848145
],
[
1.8400399684906006,
3.159679889678955,
1.2450599670410156
],
[
3.5741701126098633,
2.5516300201416016,
6.029590129852295
],
[
0.5451599955558777,
2.141510009765625,
10.577699661254883
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11018268940079799943291010010904137961599340598928120580744277616093216549421935044669662868934813931754747032677773144300810578037760894055161744476086067 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
1.988709745142056,
2.5266602629559087,
0.6442033178993564
],
[
1.8273478540119767,
-1.0059274817165071,
-0.34154288918635506
],
[
-1.3341771799335729,
-2.643669871752731,
4.188355854875953
],
[
-0.41328694495543417,
-1.8857700375507784,
-1.4103773637085129
],
[
1.34575770827505,
3.0395147859772518,
-4.266459475970521
],
[
-1.8366958346674076,
0.6972040276492704,
0.2318319437096027
],
[
-2.152108100621516,
0.023524354845135362,
0.23647887217615143
],
[
1.1532582157294353,
2.5185794484057284,
-0.41092906489287445
],
[
-1.0598049211133704,
-2.3541826573017395,
-0.2823622717389773
],
[
2.2053171834689675,
0.13802443865785158,
-0.23131581133596366
],
[
0.591811669932483,
1.4942779383121954,
1.2510014114679924
],
[
-2.3161316900474875,
-2.548236191958229,
0.391116638994729
]
]
| null | [
[
22.467601605440763,
7.1339642152128055,
-1.587547927254486
],
[
7.1339642152128055,
21.65098627388022,
-1.7432040903918637
],
[
-1.587547927254486,
-1.7432040903918637,
15.612341877443292
]
]
| true | null | null | -43.110025 | null | 2.965571 | 5.408548 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:23:59 | 3224283651640274553851131846250690462688775975295965769163423781742388594576841767472563512487987157536986783918485200854460691394911023955209353060646547 | PO_3224283651640274553851131 | null | null | null | [
"data.027_set.000_26"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9942628079394196683047849045363659282153918558067496899005021699256490109608879907236063344431460228956878603841970973770365344205108604422242510773566799 | CO_9942628079394196683047849 | 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 | [
[
7.214715480804443,
0,
0
],
[
-0.012916350737214088,
7.025708198547363,
0
],
[
0.07511657476425171,
-0.20509803295135498,
7.205789089202881
]
]
| [
[
3.659899950027466,
3.30676007270813,
7.20550012588501
],
[
0.048739999532699585,
-0.10108000040054321,
3.611649990081787
],
[
1.8633999824523926,
1.5994999408721924,
5.402090072631836
],
[
5.474249839782715,
1.6153700351715088,
5.421639919281006
],
[
1.8501100540161133,
5.118030071258545,
5.39946985244751
],
[
0.07362999767065048,
6.815370082855225,
7.19890022277832
],
[
5.418429851531982,
1.7009600400924683,
1.8015199899673462
],
[
3.651550054550171,
-0.10085000097751617,
3.5909199714660645
],
[
1.8127100467681885,
5.218929767608643,
1.7955299615859985
],
[
1.821429967880249,
1.6988799571990967,
1.8149700164794922
],
[
3.635509967803955,
3.4039700031280518,
3.6050500869750977
],
[
0.044270001351833344,
3.413870096206665,
3.6034200191497803
],
[
5.407979965209961,
5.223609924316406,
1.8128700256347656
],
[
7.261209964752197,
3.3065099716186523,
7.201389789581299
],
[
3.6986300945281982,
-0.19540999829769135,
7.2050299644470215
],
[
5.453790187835693,
5.105199813842773,
5.405970096588135
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7016757478587826656087956781591607677079644892066751633126777040324048241971682051128178399001274367287019113191177374129880272551900703971876979084375102 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.0022330000065267086,
0.0009399999980814755,
-0.000813000020571053
],
[
-0.0027979998849332333,
-0.0019549999851733446,
0.0029460000805556774
],
[
0.000012000000424450263,
-0.004009000025689602,
-0.0029750000685453415
],
[
-0.0014140000566840172,
-0.0035170000046491623,
-0.004346000030636787
],
[
0.008042000234127045,
0.005278999917209148,
0.0054410002194345
],
[
-0.0023010000586509705,
0.0013470000121742487,
0.002104999963194132
],
[
0.010742000304162502,
-0.0007680000271648169,
-0.0011709999525919557
],
[
0.006064999848604202,
0.005510999821126461,
0.007960000075399876
],
[
-0.008027000352740288,
-0.0032919999212026596,
-0.010518000461161137
],
[
-0.0006929999799467623,
-0.00013800000306218863,
-0.001800999976694584
],
[
-0.0026370000559836626,
0.0018990000244230032,
0.004379999823868275
],
[
-0.006779999937862158,
-0.002698000054806471,
-0.0050490000285208225
],
[
0.005123000126332045,
-0.0013699999544769526,
-0.0004130000015720725
],
[
0.003684000112116337,
0.008394000120460987,
0.01368900015950203
],
[
-0.007720999885350466,
-0.0035379999317228794,
-0.0017859999788925052
],
[
0.000830999983008951,
-0.0020779999904334545,
-0.007619000039994717
]
]
| null | [
[
-35.773719787597656,
-0.09391283988952637,
-0.006832304410636425
],
[
-0.09391283988952637,
-36.065433502197266,
0.014528620056807995
],
[
-0.006832304410636425,
0.014528620056807995,
-35.766357421875
]
]
| true | null | null | -46.173801 | null | 0.007677 | 0.016475 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:39:01 | 12825926470606451056132585393180737315215926589408708913470301596275447208185594140084671219708577837694029200443686951565455184919331896726238364019330497 | PO_1282592647060645105613258 | null | null | null | [
"deepmd_set.000_226"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9944432390934048136865061197575270280074250253966795537307881800033632601398218031582462424953913848451654973652977824631319644456701163047607035280078007 | CO_9944432390934048136865061 | 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 | [
[
7.214715480804443,
0,
0
],
[
-0.012916350737214088,
7.025708198547363,
0
],
[
0.07511657476425171,
-0.20509803295135498,
7.205789089202881
]
]
| [
[
3.659899950027466,
3.30676007270813,
7.20550012588501
],
[
0.048739999532699585,
-0.10108000040054321,
3.611649990081787
],
[
1.8633999824523926,
1.5994999408721924,
5.402090072631836
],
[
5.474249839782715,
1.6153700351715088,
5.421639919281006
],
[
1.8501100540161133,
5.118030071258545,
5.39946985244751
],
[
0.07362999767065048,
6.815370082855225,
7.19890022277832
],
[
5.418429851531982,
1.7009600400924683,
1.8015199899673462
],
[
3.651550054550171,
-0.10085000097751617,
3.5909199714660645
],
[
1.8127100467681885,
5.218929767608643,
1.7955299615859985
],
[
1.821429967880249,
1.6988799571990967,
1.8149700164794922
],
[
3.635509967803955,
3.4039700031280518,
3.6050500869750977
],
[
0.044270001351833344,
3.413870096206665,
3.6034200191497803
],
[
5.407979965209961,
5.223609924316406,
1.8128700256347656
],
[
7.261209964752197,
3.3065099716186523,
7.201389789581299
],
[
3.6986300945281982,
-0.19540999829769135,
7.2050299644470215
],
[
5.453790187835693,
5.105199813842773,
5.405970096588135
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7016757478587826656087956781591607677079644892066751633126777040324048241971682051128178399001274367287019113191177374129880272551900703971876979084375102 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.014108457289077407,
0.006022633793771872,
-0.0007778802671248717
],
[
0.000042319594969821104,
0.0008694942400589794,
-0.0028788879435513335
],
[
0.0050580819073238305,
-0.0028551096588771765,
0.004904802682613589
],
[
0.0010414285044103248,
-0.008540664428784796,
-0.004519244685361107
],
[
0.003967122592424725,
0.003254650337870715,
0.0021330052037484945
],
[
0.007654754096984427,
0.0005446458860642665,
0.006257049097138092
],
[
0.010564555676615517,
0.0015285427421405447,
0.008137036639515895
],
[
0.011111044366236743,
0.0011354865165929826,
0.005825756802568975
],
[
-0.014985348353851874,
-0.0070934117782702815,
-0.012497734634743112
],
[
-0.0060279383140651585,
0.0015358108807391716,
-0.0031297366349448204
],
[
0.005703846795242461,
0.0028913376623468526,
0.003096057991859971
],
[
-0.008727450759320972,
-0.001686428828312398,
-0.008674854205180871
],
[
0.004991636879249811,
-0.0031535602854349406,
0.0005220575397969687
],
[
-0.005227746440811908,
0.0043634376169958446,
0.012054742694262157
],
[
-0.001373226183992997,
-0.0035778913100788516,
-0.009338293122159322
],
[
0.0002103773177595346,
0.004768026608271058,
-0.0010838773956654444
]
]
| null | [
[
-38.93586928552664,
-0.11643001807204549,
0.14863415547667166
],
[
-0.11643001807204549,
-38.2404833542579,
-0.4131189635073615
],
[
0.14863415547667166,
-0.4131189635073615,
-38.90883113364417
]
]
| true | null | null | -55.620556 | null | 0.009949 | 0.020762 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:39:01 | 10105818701871643812412354848037647233509886712111969303047855905723031425085456797572057046958404431111807415849362299155750578708370120570370542724293698 | PO_1010581870187164381241235 | null | null | null | [
"deepmd_set.000_226"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9944432390934048136865061197575270280074250253966795537307881800033632601398218031582462424953913848451654973652977824631319644456701163047607035280078007 | CO_9944432390934048136865061 | 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 | [
[
6.958998680114746,
0,
0
],
[
-0.07262742519378662,
7.035348892211914,
0
],
[
-0.06782637536525726,
0.0229291133582592,
7.091296195983887
]
]
| [
[
2.1416499614715576,
5.490320205688477,
4.153830051422119
],
[
6.2507100105285645,
2.687690019607544,
0.811710000038147
],
[
5.822790145874023,
6.815499782562256,
0.7588800191879272
],
[
1.915310025215149,
2.9439899921417236,
2.952970027923584
],
[
0.44815999269485474,
4.86968994140625,
2.235150098800659
],
[
6.880280017852783,
0.027060000225901604,
3.993459939956665
],
[
4.34404993057251,
0.7007700204849243,
3.1053500175476074
],
[
3.9245901107788086,
5.1209001541137695,
2.2656500339508057
],
[
3.653359889984131,
2.3272500038146973,
1.126230001449585
],
[
5.372089862823486,
4.93602991104126,
4.96028995513916
],
[
2.9022998809814453,
5.42864990234375,
6.607510089874268
],
[
3.3836700916290283,
2.8090999126434326,
4.774680137634277
],
[
1.2383999824523926,
0.5302900075912476,
6.172220230102539
],
[
-0.07244999706745148,
2.812769889831543,
4.977630138397217
],
[
4.75540018081665,
1.3704999685287476,
6.233739852905273
],
[
1.6909099817276,
0.5523300170898438,
1.6057900190353394
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4032608989615772969161036764967455409233284182270106649946258196485546975553658939111004735244424641985184941091358397564341789738843883843834932952893890 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.1743140071630478,
0.5953410267829895,
0.6076539754867554
],
[
2.0044689178466797,
1.1718930006027222,
0.9258580207824707
],
[
1.0273640155792236,
-1.810215950012207,
1.7312400341033936
],
[
-3.0245959758758545,
-0.8426740169525146,
-2.534569025039673
],
[
-2.060595989227295,
1.0725879669189453,
-1.4401880502700806
],
[
-0.5644490122795105,
0.23769399523735046,
-0.9334250092506409
],
[
0.021093999966979027,
-0.406484991312027,
0.8711940050125122
],
[
0.9131109714508057,
-0.350612998008728,
-1.1595380306243896
],
[
-0.8247929811477661,
1.5800379514694214,
0.14868700504302979
],
[
-0.9950349926948547,
0.5895079970359802,
-0.0268389992415905
],
[
0.8679959774017334,
-0.09803300350904465,
1.327558994293213
],
[
1.739743947982788,
1.4128010272979736,
2.497706890106201
],
[
0.22772499918937683,
0.25647100806236267,
-0.5473979711532593
],
[
0.6009719967842102,
-0.7670660018920898,
-0.029635999351739883
],
[
0.583217978477478,
-1.7717560529708862,
-2.817106008529663
],
[
-0.3419100046157837,
-0.8694900274276733,
1.3788009881973267
]
]
| null | [
[
7.38709831237793,
-6.211630821228027,
10.880768775939941
],
[
-6.211630821228027,
1.0637809038162231,
-2.7219347953796387
],
[
10.880768775939941,
-2.7219347953796387,
17.36031150817871
]
]
| true | null | null | -44.480442 | null | 1.937135 | 4.035136 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:44 | 3099322754926178800212048153977697334171564477960850331206707159642189445425810430060628923255942252196530923953126395983690361850590902852838157414809557 | PO_3099322754926178800212048 | null | null | null | [
"data.017_set.000_6"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9951529360653905136752476665040175667221664350946642346945739892066795950510208534642074813599208356645111416008582567751159935844010455282132740813485189 | CO_9951529360653905136752476 | 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 | [
[
6.958998680114746,
0,
0
],
[
-0.07262742519378662,
7.035348892211914,
0
],
[
-0.06782637536525726,
0.0229291133582592,
7.091296195983887
]
]
| [
[
2.1416499614715576,
5.490320205688477,
4.153830051422119
],
[
6.2507100105285645,
2.687690019607544,
0.811710000038147
],
[
5.822790145874023,
6.815499782562256,
0.7588800191879272
],
[
1.915310025215149,
2.9439899921417236,
2.952970027923584
],
[
0.44815999269485474,
4.86968994140625,
2.235150098800659
],
[
6.880280017852783,
0.027060000225901604,
3.993459939956665
],
[
4.34404993057251,
0.7007700204849243,
3.1053500175476074
],
[
3.9245901107788086,
5.1209001541137695,
2.2656500339508057
],
[
3.653359889984131,
2.3272500038146973,
1.126230001449585
],
[
5.372089862823486,
4.93602991104126,
4.96028995513916
],
[
2.9022998809814453,
5.42864990234375,
6.607510089874268
],
[
3.3836700916290283,
2.8090999126434326,
4.774680137634277
],
[
1.2383999824523926,
0.5302900075912476,
6.172220230102539
],
[
-0.07244999706745148,
2.812769889831543,
4.977630138397217
],
[
4.75540018081665,
1.3704999685287476,
6.233739852905273
],
[
1.6909099817276,
0.5523300170898438,
1.6057900190353394
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4032608989615772969161036764967455409233284182270106649946258196485546975553658939111004735244424641985184941091358397564341789738843883843834932952893890 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-0.23821823686546129,
0.6232419178800715,
0.6522160425850889
],
[
1.8824421578446264,
1.3632138055952514,
0.9631761290284057
],
[
1.0581983427887491,
-1.8908382395465526,
1.6095258901354719
],
[
-3.0487300030639233,
-0.856248697786863,
-2.4772315945970766
],
[
-1.9974305908266035,
0.9879140913528097,
-1.5918758490389704
],
[
-0.543033430668331,
0.22044875873094585,
-0.8560780343345672
],
[
0.12443986510201425,
-0.3864796538237393,
0.8480212045632852
],
[
0.999524930560878,
-0.26872122536043225,
-1.1896794050239543
],
[
-0.8705090253077776,
1.5790081033246437,
0.20730937320684248
],
[
-0.810121675815052,
0.5025587840006929,
0.08785599911987842
],
[
0.7093637861043514,
-0.15860474508249725,
1.276153103028723
],
[
1.758413110745293,
1.2271448903773643,
2.444356502110068
],
[
0.2784532922233929,
0.16322648981252363,
-0.5793759154874456
],
[
0.5723140203302367,
-0.7248488508687154,
-0.033013492774919946
],
[
0.44262744963300216,
-1.699569550405005,
-2.66544949579976
],
[
-0.3177341511102248,
-0.6814449468779287,
1.3040903628428016
]
]
| null | [
[
0.20472123247616558,
-6.522925353842389,
10.52963713505613
],
[
-6.522925353842389,
-6.696070068226491,
-2.6333689033436163
],
[
10.52963713505613,
-2.6333689033436163,
9.042376033721155
]
]
| true | null | null | -53.999184 | null | 1.88994 | 4.020521 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:44 | 11738475148215987203685056852378984069673986790429186053340949723428565479894920560366837918330138222474359490416593465693587397454426987060421690573815138 | PO_1173847514821598720368505 | null | null | null | [
"data.017_set.000_6"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9951529360653905136752476665040175667221664350946642346945739892066795950510208534642074813599208356645111416008582567751159935844010455282132740813485189 | CO_9951529360653905136752476 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
11.16450023651123
]
]
| [
[
2.0446600914001465,
2.2234199047088623,
7.710000038146973
],
[
2.157670021057129,
0.06318999826908112,
9.474260330200195
],
[
4.037950038909912,
0.04983000084757805,
4.145470142364502
],
[
2.090549945831299,
0.09058000147342682,
6.122719764709473
],
[
1.9308199882507324,
1.8443800210952759,
4.1929497718811035
],
[
0.12977999448776245,
0.1137700006365776,
7.8667402267456055
],
[
3.897700071334839,
2.0883800983428955,
2.5840699672698975
],
[
4.029369831085205,
2.0695600509643555,
6.265550136566162
],
[
2.053230047225952,
1.8190900087356567,
0.3545899987220764
],
[
0.04896000027656555,
3.90516996383667,
0.40825000405311584
],
[
3.9026899337768555,
2.091939926147461,
9.40404987335205
],
[
2.131619930267334,
3.9656898975372314,
2.4583499431610107
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8288091379653391239295348247702671096195034010513514765668530533900033786252872195633795333340806808096876521261636220826955712951591509932728899675921761 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.9318853368416575,
-1.5937162902220097,
2.056970002866464
],
[
-1.2444556137641305,
0.23285970367476333,
3.219473502901924
],
[
1.1126242782615345,
-0.887815324902453,
3.383885706836643
],
[
0.04098231397922567,
-0.07710504367098836,
-2.735479781927904
],
[
-0.5730419484442253,
2.1309394759892824,
2.1225516403156988
],
[
-0.1303110198312156,
-0.9334176829954144,
-0.5523310819978268
],
[
1.8697638153977774,
-0.7522964822096136,
-3.9645387873746576
],
[
0.8992244814207317,
0.7828948266715835,
-5.100680627665355
],
[
-0.4641523899970551,
0.6513105134819522,
0.4700030185631878
],
[
0.3841447634092843,
0.07954689055651572,
0.006013767545697164
],
[
2.33644731865091,
0.38179497168383214,
4.231559663817996
],
[
-2.2993405239397844,
-0.014995451188182608,
-3.1374285256395185
]
]
| null | [
[
44.72382440495397,
-1.2622097252396955,
0.1950967014068062
],
[
-1.2622097252396955,
46.05669608524632,
-0.600659756657004
],
[
0.1950967014068062,
-0.600659756657004,
44.05179139766458
]
]
| true | null | null | -41.033485 | null | 3.083889 | 5.238174 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:26:12 | 4249441585395098778722003681991350625856397880216877166906571411531515377413588577530189278122256521470984535894831279737611756438559676288562546551180459 | PO_4249441585395098778722003 | null | null | null | [
"data.024_set.000_35"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9951991405890603777080691578956607562896017827440011201046983703775611447805631138734300622451928203748787826147072291586604040551269727851957202983150359 | CO_9951991405890603777080691 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
Au12 | Au | A | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
]
| [
"Au"
]
| [
1
]
| 1 | 12 | [
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
11.16450023651123
]
]
| [
[
2.0446600914001465,
2.2234199047088623,
7.710000038146973
],
[
2.157670021057129,
0.06318999826908112,
9.474260330200195
],
[
4.037950038909912,
0.04983000084757805,
4.145470142364502
],
[
2.090549945831299,
0.09058000147342682,
6.122719764709473
],
[
1.9308199882507324,
1.8443800210952759,
4.1929497718811035
],
[
0.12977999448776245,
0.1137700006365776,
7.8667402267456055
],
[
3.897700071334839,
2.0883800983428955,
2.5840699672698975
],
[
4.029369831085205,
2.0695600509643555,
6.265550136566162
],
[
2.053230047225952,
1.8190900087356567,
0.3545899987220764
],
[
0.04896000027656555,
3.90516996383667,
0.40825000405311584
],
[
3.9026899337768555,
2.091939926147461,
9.40404987335205
],
[
2.131619930267334,
3.9656898975372314,
2.4583499431610107
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8288091379653391239295348247702671096195034010513514765668530533900033786252872195633795333340806808096876521261636220826955712951591509932728899675921761 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.9167519807815552,
-1.6707409620285034,
2.0775539875030518
],
[
-1.3466819524765015,
0.19780400395393372,
3.2754969596862793
],
[
1.1113810539245605,
-0.956026017665863,
3.4281089305877686
],
[
-0.002303000073879957,
-0.12064500153064728,
-2.7419610023498535
],
[
-0.5218639969825745,
2.281222105026245,
2.2072830200195312
],
[
-0.20594899356365204,
-0.9375100135803223,
-0.5544559955596924
],
[
1.9927959442138672,
-0.8552560210227966,
-4.141170024871826
],
[
0.9267650246620178,
0.7994409799575806,
-5.205130100250244
],
[
-0.4864560067653656,
0.7632480263710022,
0.5226709842681885
],
[
0.3563700020313263,
0.14745500683784485,
0.004300999920815229
],
[
2.4975459575653076,
0.3474240005016327,
4.3347368240356445
],
[
-2.4048519134521484,
0.0035840000491589308,
-3.2074360847473145
]
]
| null | [
[
55.52867889404297,
-1.2514399290084839,
0.17879456281661987
],
[
-1.2514399290084839,
56.8602409362793,
-0.6419486999511719
],
[
0.17879456281661987,
-0.6419486999511719,
53.69987869262695
]
]
| true | null | null | -31.739485 | null | 3.175436 | 5.347091 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:26:12 | 4683500196692918501520520229723831133450059422983291896064587582000383874221954645357080773912541640943974200859164924678013456002518540995009033156732295 | PO_4683500196692918501520520 | null | null | null | [
"data.024_set.000_35"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9951991405890603777080691578956607562896017827440011201046983703775611447805631138734300622451928203748787826147072291586604040551269727851957202983150359 | CO_9951991405890603777080691 | 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 | [
[
6.710757732391357,
0,
0
],
[
-0.07003666460514069,
6.784384727478027,
0
],
[
-0.06540688127279282,
0.022111186757683754,
6.838335990905762
]
]
| [
[
3.363409996032715,
3.500880002975464,
0.5520899891853333
],
[
6.3750200271606445,
3.1173899173736572,
0.22100000083446503
],
[
4.711740016937256,
1.176010012626648,
1.5775799751281738
],
[
1.7778700590133667,
1.7120200395584106,
1.8177399635314941
],
[
6.494890213012695,
3.419189929962158,
3.269320011138916
],
[
0.29311999678611755,
0.1698399931192398,
3.660629987716675
],
[
3.4589200019836426,
3.6031100749969482,
3.1700000762939453
],
[
5.348549842834473,
5.320209980010986,
1.6781100034713745
],
[
2.984060049057007,
0.09577000141143799,
6.433990001678467
],
[
4.777830123901367,
5.009640216827393,
5.26524019241333
],
[
1.6342300176620483,
4.699769973754883,
5.22907018661499
],
[
3.2654500007629395,
6.640620231628418,
3.5139501094818115
],
[
0.11417999863624573,
6.792150020599365,
6.545529842376709
],
[
1.7861299514770508,
2.185260057449341,
5.138150215148926
],
[
4.801479816436768,
1.8245600461959839,
4.927020072937012
],
[
1.4448000192642212,
5.177830219268799,
1.7118300199508667
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 900413599467441517960043476696486336048464936658110143221408704783227662270628684853820066853711732345612778358905451338538094747639211541051768609318779 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.3331988775576592,
0.2821305652136838,
-1.5885116863943642
],
[
0.13176425552725882,
-0.23189206197721351,
-0.2733595930880789
],
[
0.46333348189971885,
0.40247012112637015,
-0.22244067074958881
],
[
-0.5916767926828607,
-0.42895683861629674,
0.05598256040701252
],
[
0.24058695944954891,
-0.4391613072696,
0.41841938203351836
],
[
-0.22944408034108899,
-0.00661814259096748,
0.03372312989074852
],
[
0.03496968328685567,
0.18750203051451117,
1.0069067718632754
],
[
-0.3965932246685026,
0.28781469749566513,
-0.0879922502061368
],
[
0.5202934957732159,
-0.22983857529400634,
0.37982140540798803
],
[
0.36799639706293247,
-0.08123878522667263,
0.23362615827881478
],
[
-0.38392200863490883,
1.6514277844209886,
-0.07663927574097157
],
[
-0.2874809063571422,
-0.24266774447976136,
0.029985078913102287
],
[
-0.5782472345258238,
0.2416878298400568,
-0.036010008432460515
],
[
-0.26886904107704873,
-1.4566066027036881,
-0.20031038597813033
],
[
0.3720561725652089,
-0.09636000233812952,
0.23331454597235057
],
[
0.2720349076634289,
0.16030789242711785,
0.09348574679375432
]
]
| null | [
[
-16.37770778156021,
-0.5598321937519302,
-0.009518562395243374
],
[
-0.5598321937519302,
-10.092160162543724,
-1.0618532411637742
],
[
-0.009518562395243374,
-1.0618532411637742,
-14.125809988960608
]
]
| true | null | null | -59.558465 | null | 0.745352 | 1.697199 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:35:48 | 4363445344811057307653113004491150465961512578154118019909641326181733459879728242718513203607684596818940060511962984229444504191001569816359005304116398 | PO_4363445344811057307653113 | null | null | null | [
"data.017_set.000_18"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9953451302082110037172237696213885880056332845939215881572134730431159265532396414826580322827240601118666821248642075742872179621128647717973640376729343 | CO_9953451302082110037172237 | 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 | [
[
6.710757732391357,
0,
0
],
[
-0.07003666460514069,
6.784384727478027,
0
],
[
-0.06540688127279282,
0.022111186757683754,
6.838335990905762
]
]
| [
[
3.363409996032715,
3.500880002975464,
0.5520899891853333
],
[
6.3750200271606445,
3.1173899173736572,
0.22100000083446503
],
[
4.711740016937256,
1.176010012626648,
1.5775799751281738
],
[
1.7778700590133667,
1.7120200395584106,
1.8177399635314941
],
[
6.494890213012695,
3.419189929962158,
3.269320011138916
],
[
0.29311999678611755,
0.1698399931192398,
3.660629987716675
],
[
3.4589200019836426,
3.6031100749969482,
3.1700000762939453
],
[
5.348549842834473,
5.320209980010986,
1.6781100034713745
],
[
2.984060049057007,
0.09577000141143799,
6.433990001678467
],
[
4.777830123901367,
5.009640216827393,
5.26524019241333
],
[
1.6342300176620483,
4.699769973754883,
5.22907018661499
],
[
3.2654500007629395,
6.640620231628418,
3.5139501094818115
],
[
0.11417999863624573,
6.792150020599365,
6.545529842376709
],
[
1.7861299514770508,
2.185260057449341,
5.138150215148926
],
[
4.801479816436768,
1.8245600461959839,
4.927020072937012
],
[
1.4448000192642212,
5.177830219268799,
1.7118300199508667
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 900413599467441517960043476696486336048464936658110143221408704783227662270628684853820066853711732345612778358905451338538094747639211541051768609318779 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.4060969948768616,
0.24304600059986115,
-1.7650760412216187
],
[
0.19223499298095703,
-0.20969699323177338,
-0.265421986579895
],
[
0.5195559859275818,
0.5441129803657532,
-0.13158200681209564
],
[
-0.5708000063896179,
-0.46676599979400635,
0.029265999794006348
],
[
0.24204400181770325,
-0.517956018447876,
0.3986929953098297
],
[
-0.31017500162124634,
-0.03514799848198891,
0.050078000873327255
],
[
0.04998200014233589,
0.2032579928636551,
1.013780951499939
],
[
-0.44398701190948486,
0.3015899956226349,
-0.12543299794197083
],
[
0.5152180194854736,
-0.2730660140514374,
0.4275979995727539
],
[
0.42667099833488464,
-0.11565600335597992,
0.24854899942874908
],
[
-0.3765000104904175,
1.753322958946228,
-0.0728679969906807
],
[
-0.38218799233436584,
-0.27278000116348267,
0.11594299972057343
],
[
-0.6062350273132324,
0.3729130029678345,
-0.03657900169491768
],
[
-0.2726680040359497,
-1.571328043937683,
-0.2502860128879547
],
[
0.3700200021266937,
-0.09990499913692474,
0.31383800506591797
],
[
0.24073100090026855,
0.14406000077724457,
0.049501001834869385
]
]
| null | [
[
-8.795065879821777,
-0.23940670490264893,
0.18427947163581848
],
[
-0.23940670490264893,
-3.0491459369659424,
-1.3847932815551758
],
[
0.18427947163581848,
-1.3847932815551758,
-7.112054347991943
]
]
| true | null | null | -49.42276 | null | 0.808351 | 1.827424 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:35:48 | 7256404188139720298931143054774042354676303361043268372437866074745933593945008403577256896671938228187840034449780289816522129291400780248124274244853281 | PO_7256404188139720298931143 | null | null | null | [
"data.017_set.000_18"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9953451302082110037172237696213885880056332845939215881572134730431159265532396414826580322827240601118666821248642075742872179621128647717973640376729343 | CO_9953451302082110037172237 | 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 | [
[
8.440861701965332,
0,
0
],
[
0.22134222090244293,
8.831747055053711,
0
],
[
-0.23667238652706146,
-0.16539442539215088,
8.515645027160645
]
]
| [
[
4.768620014190674,
4.498280048370361,
8.0803804397583
],
[
6.290989875793457,
8.416379928588867,
6.440169811248779
],
[
1.859089970588684,
-0.07030999660491943,
6.295919895172119
],
[
3.9292800426483154,
2.2296600341796875,
2.307950019836426
],
[
8.044890403747559,
4.749159812927246,
4.83765983581543
],
[
5.896500110626221,
3.3152999877929688,
6.12568998336792
],
[
6.288390159606934,
8.749710083007812,
2.592139959335327
],
[
3.843719959259033,
6.806000232696533,
6.6192498207092285
],
[
6.476669788360596,
7.192399978637695,
0.45092999935150146
],
[
6.512119770050049,
4.808710098266602,
1.7602499723434448
],
[
6.322700023651123,
2.066279888153076,
0.7557399868965149
],
[
4.149930000305176,
1.2155499458312988,
5.61584997177124
],
[
2.0057599544525146,
4.300849914550781,
6.521389961242676
],
[
4.192619800567627,
5.82666015625,
2.315769910812378
],
[
4.108230113983154,
7.695539951324463,
4.32735013961792
],
[
0.06773000210523605,
2.450360059738159,
5.99852991104126
],
[
0.26030001044273376,
6.693019866943359,
2.1819000244140625
],
[
2.5843899250030518,
8.777569770812988,
2.1773300170898438
],
[
1.5281800031661987,
1.976789951324463,
3.8335299491882324
],
[
7.613659858703613,
3.871690034866333,
8.004810333251953
],
[
2.654449939727783,
1.8067699670791626,
7.8353400230407715
],
[
2.4494500160217285,
6.219110012054443,
0.1774899959564209
],
[
6.96442985534668,
2.6687700748443604,
3.2098400592803955
],
[
1.6313799619674683,
6.837389945983887,
4.566269874572754
],
[
2.185349941253662,
4.606080055236816,
2.61299991607666
],
[
0.7223799824714661,
2.4287400245666504,
1.339110016822815
],
[
7.110939979553223,
7.056300163269043,
4.205739974975586
],
[
0.22870999574661255,
6.43228006362915,
6.987259864807129
],
[
4.400909900665283,
0.21441000699996948,
0.240789994597435
],
[
7.844099998474121,
0.22085000574588776,
5.143020153045654
],
[
3.9769399166107178,
3.976030111312866,
4.474120140075684
],
[
7.889359951019287,
0.6416599750518799,
8.226849555969238
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6539223510160741773855630228157723608994351463263233173141187956710095568077989831880497588901682210248572263556064753256941352656769336987110934621723447 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.551704583190607,
0.7544514493738521,
0.37369627133738575
],
[
-4.8900862478274085,
-2.272450298661235,
4.24054167340606
],
[
-1.1255974634156207,
0.01549871312739547,
0.12340602505608525
],
[
0.17104625706060386,
0.11696481860482189,
-0.1648709276948232
],
[
0.11904579640203589,
-0.30520681828407775,
-0.4741869015677905
],
[
-0.2014086225123604,
-0.7723354747913441,
-1.6339039768301278
],
[
-0.9790087064683133,
2.094726236685844,
-0.5300534400816567
],
[
0.5616926077348506,
-1.811900968253607,
2.4856441875305855
],
[
0.8120069213208126,
-0.8936927622845064,
-0.8792257465354419
],
[
1.1995916704999554,
0.30651429814042475,
0.5709871768594716
],
[
-2.5678213907529597,
1.3233836262805894,
0.35789673468698735
],
[
0.14695423621544293,
1.3686080997438261,
-0.6314159384639568
],
[
0.7846146442106927,
-0.07907061359662554,
0.15401593745752234
],
[
2.8879906956952652,
2.739179679561371,
-0.5494985218478249
],
[
1.360101976274004,
0.8653169669899466,
-2.697803287359932
],
[
1.2086447742305184,
0.4118899245239866,
0.9502322435240051
],
[
1.0085233920452643,
-0.23637940410054742,
-1.5725612985784216
],
[
-0.42258377140528197,
-0.6895263289925028,
-0.2757026083592821
],
[
0.41895924714909427,
-0.23220476306223747,
0.3045764723537457
],
[
1.0055810439832877,
1.2447763689591007,
1.1933719457453154
],
[
-1.114386666405987,
2.9325077841612988,
0.5758637095834324
],
[
0.04448607246304735,
0.08769287659253502,
1.0204234773334158
],
[
0.3018519289056872,
-0.47931593169849546,
1.9196105690517207
],
[
-0.5495537514850493,
-0.9801059662433814,
-0.7703629506119831
],
[
-4.305188735798027,
-2.1568188120700844,
0.03942144818387107
],
[
1.1905938209553077,
1.081449650530939,
0.5565890694830953
],
[
-1.9824967771995035,
-3.750195361982969,
-0.06691171935435214
],
[
-0.9864399188672509,
0.37014734663325066,
0.34657308505232987
],
[
0.33772895617793497,
-1.2445884224288644,
0.38277322319377033
],
[
5.247492590849168,
3.2810157067972017,
-3.61673707656797
],
[
0.032924936804390875,
-0.1471184869403898,
0.3788517113392389
],
[
1.836448015871434,
-2.9432120641572053,
-2.111239486990283
]
]
| null | [
[
17.817751681957887,
1.9790125344161837,
-0.11946251555207443
],
[
1.9790125344161837,
15.814227888002822,
4.75804696387496
],
[
-0.11946251555207443,
4.75804696387496,
17.800898435787662
]
]
| true | null | null | -111.414641 | null | 2.265183 | 7.168126 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:48 | 1933221576158105335863896764511187123225392801160423231763871015571157801649899654811827180326109055747098586817223443484785803038884485604655397559526259 | PO_1933221576158105335863896 | null | null | null | [
"data.001_set.000_11"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9960657985219746832880292026126294231068877462976922505702615036585482857838146397721939343983535072333618766260159267572909758567444631495204850651796497 | CO_9960657985219746832880292 | 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 | [
[
8.440861701965332,
0,
0
],
[
0.22134222090244293,
8.831747055053711,
0
],
[
-0.23667238652706146,
-0.16539442539215088,
8.515645027160645
]
]
| [
[
4.768620014190674,
4.498280048370361,
8.0803804397583
],
[
6.290989875793457,
8.416379928588867,
6.440169811248779
],
[
1.859089970588684,
-0.07030999660491943,
6.295919895172119
],
[
3.9292800426483154,
2.2296600341796875,
2.307950019836426
],
[
8.044890403747559,
4.749159812927246,
4.83765983581543
],
[
5.896500110626221,
3.3152999877929688,
6.12568998336792
],
[
6.288390159606934,
8.749710083007812,
2.592139959335327
],
[
3.843719959259033,
6.806000232696533,
6.6192498207092285
],
[
6.476669788360596,
7.192399978637695,
0.45092999935150146
],
[
6.512119770050049,
4.808710098266602,
1.7602499723434448
],
[
6.322700023651123,
2.066279888153076,
0.7557399868965149
],
[
4.149930000305176,
1.2155499458312988,
5.61584997177124
],
[
2.0057599544525146,
4.300849914550781,
6.521389961242676
],
[
4.192619800567627,
5.82666015625,
2.315769910812378
],
[
4.108230113983154,
7.695539951324463,
4.32735013961792
],
[
0.06773000210523605,
2.450360059738159,
5.99852991104126
],
[
0.26030001044273376,
6.693019866943359,
2.1819000244140625
],
[
2.5843899250030518,
8.777569770812988,
2.1773300170898438
],
[
1.5281800031661987,
1.976789951324463,
3.8335299491882324
],
[
7.613659858703613,
3.871690034866333,
8.004810333251953
],
[
2.654449939727783,
1.8067699670791626,
7.8353400230407715
],
[
2.4494500160217285,
6.219110012054443,
0.1774899959564209
],
[
6.96442985534668,
2.6687700748443604,
3.2098400592803955
],
[
1.6313799619674683,
6.837389945983887,
4.566269874572754
],
[
2.185349941253662,
4.606080055236816,
2.61299991607666
],
[
0.7223799824714661,
2.4287400245666504,
1.339110016822815
],
[
7.110939979553223,
7.056300163269043,
4.205739974975586
],
[
0.22870999574661255,
6.43228006362915,
6.987259864807129
],
[
4.400909900665283,
0.21441000699996948,
0.240789994597435
],
[
7.844099998474121,
0.22085000574588776,
5.143020153045654
],
[
3.9769399166107178,
3.976030111312866,
4.474120140075684
],
[
7.889359951019287,
0.6416599750518799,
8.226849555969238
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6539223510160741773855630228157723608994351463263233173141187956710095568077989831880497588901682210248572263556064753256941352656769336987110934621723447 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
-1.6240450143814087,
0.7957689762115479,
0.44147101044654846
],
[
-4.968132019042969,
-2.366245985031128,
4.321235179901123
],
[
-1.1424939632415771,
0.040654998272657394,
0.1386280059814453
],
[
0.14044000208377838,
0.10145799815654755,
-0.18892300128936768
],
[
0.2609260082244873,
-0.35927799344062805,
-0.5179669857025146
],
[
-0.08963300287723541,
-0.8391839861869812,
-1.6809970140457153
],
[
-1.018875002861023,
2.1252899169921875,
-0.5783349871635437
],
[
0.4954279959201813,
-1.7740989923477173,
2.547333002090454
],
[
0.8230860233306885,
-0.9683600068092346,
-0.9585099816322327
],
[
1.2916179895401,
0.28863200545310974,
0.6195340156555176
],
[
-2.5796849727630615,
1.4457069635391235,
0.35270699858665466
],
[
0.00008900000102585182,
1.3239580392837524,
-0.6117879748344421
],
[
0.7376649975776672,
0.06673099845647812,
0.1550460010766983
],
[
2.894773006439209,
2.822899103164673,
-0.6102420091629028
],
[
1.452370047569275,
0.905754029750824,
-2.6344571113586426
],
[
1.2508360147476196,
0.35063299536705017,
0.9606159925460815
],
[
0.9737669825553894,
-0.2579079866409302,
-1.5192610025405884
],
[
-0.400285005569458,
-0.7858319878578186,
-0.34491801261901855
],
[
0.46931201219558716,
-0.09520400315523148,
0.3990429937839508
],
[
0.9827380180358887,
1.2380030155181885,
1.0696569681167603
],
[
-1.2334610223770142,
2.9579339027404785,
0.699163019657135
],
[
0.12240300327539444,
0.14193500578403473,
1.0998849868774414
],
[
0.3160569965839386,
-0.5525689721107483,
2.11000394821167
],
[
-0.5717769861221313,
-1.081354022026062,
-0.7966610193252563
],
[
-4.35302209854126,
-2.1870529651641846,
0.11312899738550186
],
[
1.2470389604568481,
1.0563700199127197,
0.6279370188713074
],
[
-1.9302990436553955,
-3.794945001602173,
-0.07612399756908417
],
[
-1.0500580072402954,
0.5950549840927124,
0.21859699487686157
],
[
0.3038409948348999,
-1.261173963546753,
0.23915499448776245
],
[
5.327538013458252,
3.2487258911132812,
-3.611654043197632
],
[
-0.03647800162434578,
-0.21452799439430237,
0.3417679965496063
],
[
1.9083210229873657,
-2.967773914337158,
-2.3250699043273926
]
]
| null | [
[
35.701114654541016,
2.271178722381592,
-0.6877850890159607
],
[
2.271178722381592,
34.36609649658203,
5.3930182456970215
],
[
-0.6877850890159607,
5.3930182456970215,
35.80527877807617
]
]
| true | null | null | -91.030632 | null | 2.316323 | 7.20978 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:42:48 | 12056080786441845121926009067209728787132068608782994366612188127427025872545322948476559265297185714908290526871741085926778477732382596472677911599594273 | PO_1205608078644184512192600 | null | null | null | [
"data.001_set.000_11"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:27 | 9960657985219746832880292026126294231068877462976922505702615036585482857838146397721939343983535072333618766260159267572909758567444631495204850651796497 | CO_9960657985219746832880292 | 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 | [
[
2.834939956665039,
0,
0
],
[
1.4591302871704102,
2.4117093086242676,
0
],
[
-0.17675431072711945,
0.28779250383377075,
19.756563186645508
]
]
| [
[
2.994960069656372,
1.624959945678711,
11.799599647521973
],
[
0.7458299994468689,
1.111840009689331,
1.6257799863815308
],
[
1.0094300508499146,
0.5515499711036682,
14.091099739074707
],
[
0.9943000078201294,
0.26982998847961426,
16.69580078125
],
[
3.787019968032837,
2.662990093231201,
19.003999710083008
],
[
2.7026400566101074,
2.067780017852783,
9.240119934082031
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11497115442363375826911053046203847735205336433117595205065675381733285484563803873325265434421376073592617925949629884089269746937092589298219896615947893 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.03342873232592826,
-0.18799319307585588,
-0.4170027069807955
],
[
-0.00795977126469865,
-0.17694359670847035,
0.9255554837691402
],
[
0.07249885372624305,
0.06444069134487614,
0.8248940117182771
],
[
-0.11939321884876315,
-0.04287060628356631,
-0.6406912714418846
],
[
0.13864173122149437,
0.17088892524003968,
0.410532858218644
],
[
-0.11721633088549335,
0.1724767662040145,
-1.1032883752833766
]
]
| null | [
[
3.3330514358127195,
-0.7501045307334416,
0.805833117561068
],
[
-0.7501045307334416,
4.65550424558723,
-0.9684074537890084
],
[
0.805833117561068,
-0.9684074537890084,
13.043442458496592
]
]
| true | null | null | -21.546487 | null | 0.745552 | 1.122824 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:40:58 | 2549880842866451448947487025808846967547921068624988101925125251159387560330238707796125074065623682775024163218933849854432013138346076287845496387375765 | PO_2549880842866451448947487 | null | null | null | [
"data.039_set.000_76"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9964830222507173412548825201701932585453433753798726503007142855604512783406385657653988809341383083025706575081035742572850802727059905402532885800613516 | CO_9964830222507173412548825 | 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 | [
[
2.834939956665039,
0,
0
],
[
1.4591302871704102,
2.4117093086242676,
0
],
[
-0.17675431072711945,
0.28779250383377075,
19.756563186645508
]
]
| [
[
2.994960069656372,
1.624959945678711,
11.799599647521973
],
[
0.7458299994468689,
1.111840009689331,
1.6257799863815308
],
[
1.0094300508499146,
0.5515499711036682,
14.091099739074707
],
[
0.9943000078201294,
0.26982998847961426,
16.69580078125
],
[
3.787019968032837,
2.662990093231201,
19.003999710083008
],
[
2.7026400566101074,
2.067780017852783,
9.240119934082031
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11497115442363375826911053046203847735205336433117595205065675381733285484563803873325265434421376073592617925949629884089269746937092589298219896615947893 | 1 | VASP, DP-GEN | DFT-PBE-D3 | null | [
[
0.08016099780797958,
-0.2667219936847687,
-0.4612500071525574
],
[
-0.004912000149488449,
-0.20303800702095032,
1.0508509874343872
],
[
0.08042100071907043,
0.1221579983830452,
0.6834700107574463
],
[
-0.13678599894046783,
-0.10457500070333481,
-0.4897739887237549
],
[
0.15206100046634674,
0.1968419998884201,
0.48845499753952026
],
[
-0.17094500362873077,
0.2553339898586273,
-1.2717519998550415
]
]
| null | [
[
7.045050144195557,
-0.8545758128166199,
1.0022298097610474
],
[
-0.8545758128166199,
8.329124450683594,
-1.4134161472320557
],
[
1.0022298097610474,
-1.4134161472320557,
15.998153686523438
]
]
| true | null | null | -17.841177 | null | 0.780616 | 1.308347 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:40:58 | 10040996104455972802599916303312664803476332607345741130249690574615980907756329815228330097357182443778465850355312965772036543804515257105582805156988911 | PO_1004099610445597280259991 | null | null | null | [
"data.039_set.000_76"
]
| [
"DS_t0ec1irmeo59_0",
"DS_tydu7u0h0hhz_0"
]
| 2023-12-01T23:25:28 | 9964830222507173412548825201701932585453433753798726503007142855604512783406385657653988809341383083025706575081035742572850802727059905402532885800613516 | CO_9964830222507173412548825 | 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.