Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N159Si119 | N159Si119 | A159B119 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5719424460431655,
0.42805755395683454
]
| 2 | 278 | [
[
15.32061577,
0,
0
],
[
-7.66030788,
13.26804246,
0
],
[
0,
0,
14.62542534
]
]
| [
[
-1.39102037,
5.20737722,
2.1218377
],
[
-1.12336485,
5.55861508,
5.0639804
],
[
-1.15718426,
5.56468242,
8.14778628
],
[
-1.36510402,
5.37750749,
11.00462356
],
[
-1.52546628,
5.51746836,
13.69381748
],
[
-5.16737796,
12.01263129,
2.27706655
],
[
-5.00080372,
11.84875757,
5.15686852
],
[
-5.00818542,
12.12046678,
8.02285927
],
[
-5.00427476,
11.88624802,
10.87417749
],
[
-5.19631875,
12.1578869,
13.88397507
],
[
6.13759227,
5.36644513,
2.27417539
],
[
6.05363438,
5.3704136,
5.27324054
],
[
6.09458952,
5.43475843,
10.87552318
],
[
6.21007433,
5.51862971,
13.92253954
],
[
2.41586868,
12.16350207,
2.34535558
],
[
2.43799096,
12.08790806,
5.3224238
],
[
2.45688351,
12.23140712,
8.29406759
],
[
2.20764987,
12.2027025,
11.07913381
],
[
2.14846679,
12.01381149,
14.03663892
],
[
2.12036916,
1.42111044,
0.54719347
],
[
2.19884189,
1.38425752,
3.60063756
],
[
2.55567581,
1.72380703,
6.54171275
],
[
2.36318698,
1.54763078,
9.42895833
],
[
2.24524919,
1.38687491,
12.2147937
],
[
-1.71094845,
7.95531367,
0.94941841
],
[
-1.46462206,
8.13331295,
3.79425201
],
[
-1.3810432,
8.248742,
6.49792759
],
[
-1.55394753,
8.20994624,
9.42166785
],
[
-1.43852102,
8.12048023,
12.35310767
],
[
9.79712626,
1.57731789,
0.7116166
],
[
9.876849,
1.64490225,
3.78045409
],
[
9.99812546,
1.5572732,
6.90741669
],
[
9.87083864,
1.69492502,
9.84797384
],
[
9.60049673,
1.73875122,
12.56942019
],
[
5.93231142,
8.1647253,
0.66035755
],
[
6.04261724,
7.98491493,
3.71544013
],
[
5.77138581,
8.15875787,
6.71995661
],
[
5.94297525,
8.32810333,
9.62807092
],
[
6.20741222,
8.29028557,
12.28166539
],
[
4.03846192,
3.93726108,
0.7710027
],
[
4.12164352,
3.80108692,
3.77970293
],
[
4.46368714,
4.08803912,
6.79163582
],
[
4.20548245,
3.85916286,
9.21129427
],
[
3.9801741,
4.07222029,
12.34861839
],
[
-0.03850921,
10.63073203,
0.89219351
],
[
0.16703907,
10.73642473,
3.75223799
],
[
0.4249434,
10.4423253,
6.76721458
],
[
0.35606092,
10.45275862,
9.39012286
],
[
0.21948046,
10.51755377,
12.49779115
],
[
11.55106812,
3.99067809,
0.84454489
],
[
11.8412058,
3.84568731,
3.76259367
],
[
11.73555721,
4.09730817,
6.57436825
],
[
11.59141772,
4.21174729,
9.50046906
],
[
11.62055002,
3.9882442,
12.44679785
],
[
7.7729174,
10.79760845,
0.90994102
],
[
7.72656526,
10.52708593,
3.87469331
],
[
7.81217326,
10.55351972,
6.70491934
],
[
7.82859007,
10.6447545,
9.49885324
],
[
7.87365329,
10.75435689,
12.42906101
],
[
-0.07990904,
2.40460303,
2.03492962
],
[
0.05056608,
2.70866835,
4.88129392
],
[
-0.18117524,
2.49638099,
7.71869766
],
[
-0.1502875,
2.73245901,
10.82362164
],
[
-0.35538267,
2.65062371,
13.71732844
],
[
-3.96743064,
9.28364931,
2.34719327
],
[
-3.94039397,
9.09416402,
5.15770334
],
[
-3.99653491,
9.13317007,
7.978141
],
[
-3.93006419,
9.27736251,
10.97449635
],
[
-3.93648468,
9.17328441,
13.73783285
],
[
7.19226897,
2.71085174,
2.34753433
],
[
7.40359067,
2.62922409,
5.35220263
],
[
7.3615977,
2.85234334,
8.07181466
],
[
7.30393045,
2.81875396,
10.82108837
],
[
7.09430015,
2.78548036,
13.82816255
],
[
3.56877643,
9.30810895,
2.25376079
],
[
3.63274322,
9.48684726,
5.11859612
],
[
3.54228111,
9.54130381,
7.89190101
],
[
3.55510845,
9.34958193,
10.92125162
],
[
3.53136739,
9.3818303,
13.90085778
],
[
1.63371448,
5.13566756,
2.17571074
],
[
1.97310151,
5.01292198,
5.03701828
],
[
1.69688996,
4.99467232,
7.90979083
],
[
1.612708,
4.97094336,
10.840194
],
[
1.60492842,
5.17435293,
13.80401143
],
[
-2.35512297,
11.79452193,
2.09055333
],
[
-1.99045179,
11.84555785,
5.09154742
],
[
-2.03370365,
11.59004016,
8.0464647
],
[
-2.04620076,
11.61734964,
10.89216866
],
[
-2.19016475,
11.74083611,
13.81308022
],
[
9.28387759,
4.96315767,
2.38950228
],
[
9.20420809,
5.05239189,
5.13941468
],
[
9.12449837,
5.16310694,
8.0173838
],
[
9.07230394,
5.22155664,
10.99217557
],
[
9.18156613,
5.13521459,
13.90466244
],
[
5.3928527,
11.9041003,
2.16627866
],
[
5.39568494,
11.72587055,
5.03600605
],
[
5.36708587,
11.70768896,
8.0092133
],
[
5.31048631,
11.91411688,
10.97789399
],
[
5.33175668,
11.85877136,
13.86751313
],
[
5.1223519,
1.14265775,
0.75135929
],
[
5.10214692,
1.05424694,
3.6428891
],
[
5.31483223,
0.97035377,
6.67569861
],
[
5.45020787,
0.98927122,
9.47988363
],
[
5.15038173,
1.04518222,
12.16583714
],
[
1.27144986,
7.95324186,
0.45891323
],
[
1.28114659,
7.86067312,
3.48723567
],
[
1.56119986,
7.75651646,
6.56837666
],
[
1.5682033,
7.74736112,
9.5818145
],
[
1.60845025,
7.75092677,
12.4922781
],
[
12.80553783,
1.30387043,
0.61273775
],
[
13.06582958,
1.08446929,
3.67333441
],
[
13.00595485,
1.190674,
6.55010219
],
[
12.82168109,
1.22761913,
9.39803448
],
[
12.56963022,
1.34252422,
12.28157808
],
[
9.15223941,
7.91199749,
0.94965695
],
[
8.7662509,
7.74734612,
3.81438888
],
[
8.90261571,
7.78710302,
6.63672376
],
[
9.1208359,
7.88128714,
9.53155906
],
[
8.91627481,
7.74311574,
12.27359157
],
[
0.20745294,
4.15911868,
2.138789
],
[
0.2498676,
4.45835947,
4.76559847
],
[
0.14512139,
4.29579716,
8.07076894
],
[
-0.03611498,
4.33183356,
10.98403199
],
[
-0.05088459,
4.42707595,
13.69924088
],
[
-3.87799685,
10.91193585,
2.02446585
],
[
-3.4875374,
10.8315627,
5.13798549
],
[
-3.66447634,
10.81401186,
8.13965426
],
[
-3.57243935,
10.95669652,
10.99591924
],
[
-3.83952104,
10.9344569,
13.82224715
],
[
7.5595946,
4.42385646,
2.20658472
],
[
7.54045272,
4.41608536,
5.06910705
],
[
7.43672686,
4.64925701,
8.03354913
],
[
7.53468841,
4.49831684,
11.0222725
],
[
7.48572158,
4.4383973,
14.14377762
],
[
3.84428844,
11.08933675,
2.15168526
],
[
3.89206869,
11.10708116,
5.47896368
],
[
3.81002074,
11.24345634,
8.10761521
],
[
3.67490494,
11.2042579,
11.22134721
],
[
3.63529042,
11.08261489,
13.75584099
],
[
3.71974937,
2.18006821,
0.61767398
],
[
3.84611029,
2.05671044,
3.69165407
],
[
4.20530144,
2.27043618,
6.598645
],
[
3.97770687,
2.08201339,
9.23321106
],
[
3.70797226,
2.34747535,
12.25814888
],
[
-0.15924569,
8.83092672,
0.89998886
],
[
-0.02323777,
9.01441141,
3.59617066
],
[
0.19249626,
8.81262544,
6.65814635
],
[
0.16527689,
8.65608881,
9.37921141
],
[
0.14762792,
8.64169551,
12.81254317
],
[
11.45704427,
2.25025191,
1.02646866
],
[
11.50581324,
2.19642625,
3.46629952
],
[
11.72803241,
2.2263291,
6.69549822
],
[
11.55122301,
2.38688064,
9.6325776
],
[
11.29605846,
2.3811982,
12.40737765
],
[
7.52835587,
8.92494645,
0.88077251
],
[
7.57348136,
8.92455531,
3.60471703
],
[
7.36481235,
8.85899539,
6.34267314
],
[
7.67261034,
9.03176401,
9.51962837
],
[
7.8433082,
8.99146446,
12.45667703
],
[
4.69633537,
4.34701684,
2.29282486
],
[
4.88893611,
4.2965411,
5.18062358
],
[
4.81056404,
4.32094036,
10.79893977
],
[
4.80115159,
4.49693763,
13.77761137
],
[
0.94217306,
11.04174972,
2.14538785
],
[
1.13982417,
10.8254517,
5.15908091
],
[
1.18672203,
11.0826478,
8.08446887
],
[
0.99055572,
11.04066758,
10.92730259
],
[
0.84286766,
11.07837734,
14.00108963
],
[
12.57428493,
4.28197995,
2.31108851
],
[
12.42393101,
4.50230004,
5.15382629
],
[
12.62639747,
4.57785955,
8.05999015
],
[
12.4811588,
4.50118752,
10.9395138
],
[
12.32689161,
4.48325695,
13.8911057
],
[
8.602044,
10.99983491,
2.36787845
],
[
8.73321214,
10.96547585,
5.28221397
],
[
8.68839758,
11.38171624,
7.72247014
],
[
8.74108594,
11.17648828,
10.90397124
],
[
8.56560583,
11.12624499,
13.91903543
],
[
-1.47697814,
6.1924621,
0.64439229
],
[
-1.16305436,
6.30760576,
3.50325958
],
[
-1.3707443,
6.46363953,
6.6336198
],
[
-1.27821276,
6.49305624,
9.55369552
],
[
-1.38651741,
6.41807959,
12.34216215
],
[
-5.20601341,
12.90873936,
0.82817773
],
[
-5.00061037,
12.83958075,
3.63732295
],
[
-5.08287067,
13.01524393,
6.55612757
],
[
-4.8038942,
13.02892779,
9.53222481
],
[
-5.03287199,
12.92520885,
12.55609219
],
[
6.22874511,
6.5092812,
0.74721561
],
[
5.9820069,
6.30264683,
3.77211672
],
[
5.71337307,
6.39866447,
6.60443155
],
[
5.9263844,
6.57152278,
9.40917949
],
[
6.01186203,
6.55476405,
12.39560594
],
[
2.26686145,
13.09169001,
0.68175952
],
[
2.43595524,
13.03518513,
3.81534231
],
[
2.5323753,
13.05622652,
6.81399985
],
[
2.12530049,
13.1381271,
9.71005082
],
[
2.44045666,
13.20427054,
12.60793011
],
[
2.69510307,
5.04597944,
0.601733
],
[
2.74318529,
4.70239181,
3.6859288
],
[
2.65682888,
4.71091294,
6.53429795
],
[
2.55085426,
4.61753339,
9.32177883
],
[
2.13442299,
4.51237686,
12.3710984
],
[
-1.39233495,
11.51352057,
0.74255332
],
[
-1.40422421,
11.26939072,
3.55007074
],
[
-1.25738699,
11.03846017,
6.55238829
],
[
-1.02531987,
11.25737451,
9.47384069
],
[
-1.24818558,
11.30968735,
12.41872639
],
[
9.93113737,
4.60190616,
0.65829464
],
[
10.22483005,
4.61067607,
3.5672951
],
[
10.03776487,
4.62704406,
6.50415276
],
[
9.82812837,
4.54977562,
9.52760639
],
[
9.94254801,
4.55033354,
12.42300374
],
[
6.1983166,
11.58081516,
0.73597685
],
[
6.1280787,
11.2170061,
3.67861594
],
[
6.17896031,
11.38030784,
6.55458005
],
[
6.21034076,
11.3493734,
9.58083475
],
[
6.17350142,
11.37849754,
12.42160906
],
[
1.430167,
1.68457767,
2.12011146
],
[
1.53224175,
1.83307162,
5.14486821
],
[
1.50375567,
1.78581589,
7.92434942
],
[
1.40615492,
2.01418013,
10.96932758
],
[
1.11591949,
1.49233847,
13.6843563
],
[
-2.51012884,
8.48180432,
2.35036421
],
[
-2.39315219,
8.46394222,
5.16589226
],
[
-2.36665702,
8.39938947,
7.85956668
],
[
-2.40569977,
8.31482163,
10.85680863
],
[
-2.34223634,
8.43016802,
13.87533846
],
[
8.91009723,
1.89023512,
2.23854128
],
[
9.12747386,
2.03409719,
5.35776658
],
[
9.05359609,
2.06796612,
8.42122996
],
[
8.82122471,
1.96521853,
11.20484666
],
[
8.97383007,
2.2748433,
13.99380719
],
[
5.31489068,
8.75114452,
2.33707262
],
[
5.23667939,
8.68649041,
5.13804618
],
[
5.15453056,
8.86554291,
8.11115237
],
[
5.20455329,
8.97328658,
11.00576142
],
[
5.1380861,
8.73096953,
14.05803036
],
[
-1.03380964,
1.95577991,
0.64934929
],
[
-0.96914684,
2.48855258,
3.57066904
],
[
-0.83330714,
2.27159554,
6.28571896
],
[
-1.00776015,
2.19521978,
9.19691894
],
[
14.02312753,
2.18708316,
12.23842166
],
[
-4.86511569,
8.97933999,
0.78255298
],
[
-4.96218413,
8.62001738,
3.60305997
],
[
-4.98836706,
8.68763955,
6.43144991
],
[
-4.63593705,
8.74135668,
9.55271898
],
[
-4.83897091,
8.60661786,
12.37428645
],
[
6.46023723,
2.24327371,
0.96601768
],
[
6.35352432,
2.3467269,
3.77687525
],
[
6.67905048,
2.18077977,
6.73807474
],
[
6.5346081,
2.28259117,
9.39733012
],
[
6.43132348,
2.31430007,
12.33359808
],
[
2.74920683,
8.75029682,
0.79485135
],
[
2.60613664,
9.29455086,
3.71055875
],
[
2.57173626,
9.30770228,
6.56651001
],
[
2.85314342,
8.76358981,
9.47329122
],
[
2.95051957,
8.73448822,
12.35426615
],
[
5.17183511,
0.08106721,
1.89582705
],
[
5.44446631,
0.18156772,
5.17169592
],
[
5.81183201,
0.01524352,
8.08770343
],
[
5.53092645,
0.12863633,
10.89774007
],
[
5.30675397,
0.26956363,
13.76255888
],
[
1.6585564,
6.85237553,
2.04512719
],
[
1.64619006,
6.86795911,
5.00496988
],
[
1.59942089,
6.77280721,
8.11802179
],
[
1.50911536,
6.7734393,
11.01965133
],
[
1.32374571,
6.82645919,
13.96765912
],
[
13.0346689,
0.3401203,
2.15883754
],
[
12.95314415,
0.22248225,
5.09730618
],
[
12.88628008,
0.17382356,
8.05950809
],
[
12.84833605,
0.38090201,
10.86952441
],
[
12.75631338,
0.36631672,
13.7593195
],
[
8.86382912,
6.75127543,
2.19736456
],
[
9.04489651,
6.83627993,
5.33178919
],
[
9.10182509,
6.93763066,
8.0776543
],
[
8.86829386,
6.8531135,
10.79017212
],
[
8.98654159,
6.96229569,
13.72026537
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13280671793750599606651605956656920185043185626708030129469173664732835926478231961403573357008211153205893116872344705660869944863662380793347020196173886 | 1 | VASP | DFT-PBE | null | [
[
3.50648041,
1.16529906,
-0.43322055
],
[
-0.87982546,
-1.86276272,
1.37979083
],
[
-0.967078,
-2.16424248,
-1.90735309
],
[
-0.57640536,
2.09554277,
-2.75877617
],
[
0.74501819,
-3.3740539,
3.81582646
],
[
-2.45524411,
-3.3169525,
-3.43081837
],
[
-0.8886893,
0.67961969,
0.59701596
],
[
-0.75773624,
-1.37030709,
-0.64226877
],
[
-0.84502307,
2.96136708,
1.82932178
],
[
-1.01515241,
-6.57810643,
5.97779917
],
[
0.39152101,
2.21652552,
-1.1930682
],
[
4.42131141,
4.22858542,
-0.35842664
],
[
0.18912575,
4.36636475,
-1.65742773
],
[
-0.92969763,
2.11757056,
-0.4962692
],
[
-0.84731727,
-1.37547629,
-3.01140468
],
[
0.28984544,
-0.0226594,
-0.52195773
],
[
-0.22196726,
0.30020827,
-0.7486088
],
[
2.5580481,
0.22435616,
3.35883244
],
[
4.71845558,
3.80858847,
-2.58242216
],
[
1.31241699,
-2.0563118,
-0.23288272
],
[
2.94612778,
-1.83234387,
1.16217217
],
[
-0.5665787,
-3.32582071,
0.40563566
],
[
-0.58383154,
-0.88822327,
0.0058256
],
[
0.69693936,
0.1141939,
5.08357862
],
[
1.30981677,
0.16384513,
-3.695712
],
[
-1.2881796,
-1.06272575,
-3.54229133
],
[
-0.73701534,
-2.44450123,
1.66186318
],
[
1.97221166,
-2.55882629,
-1.51189447
],
[
-1.12413244,
-0.65046073,
1.71601645
],
[
-0.22314394,
-0.18695305,
2.15807448
],
[
0.18168122,
-1.66701883,
-1.21284822
],
[
0.30035159,
0.61536158,
-0.63075658
],
[
1.24517997,
-0.72355215,
-1.39142629
],
[
4.53434595,
-2.91189121,
2.27915612
],
[
2.939849,
0.37984571,
6.13466505
],
[
-1.60213779,
3.20790242,
-0.1963969
],
[
2.01633297,
-1.95037082,
-1.89499364
],
[
1.2204327,
-1.96778051,
-3.30141176
],
[
-2.03966974,
0.41352635,
3.06293896
],
[
-1.26504361,
0.00263523,
-2.35558082
],
[
0.36404724,
-1.9834578,
-1.11332957
],
[
-3.04685162,
-0.55348927,
1.4773885
],
[
-1.44433412,
0.25911891,
0.85137693
],
[
-1.61561479,
-2.17599911,
-0.89518949
],
[
2.66397161,
-2.61413662,
-2.05392893
],
[
2.50963741,
-1.80802332,
-2.40760733
],
[
-0.3830036,
1.58153927,
-4.77571301
],
[
2.81500987,
-2.73846207,
3.2980972
],
[
1.58408291,
-1.62040638,
-0.74273251
],
[
0.81114345,
-0.45338924,
-1.22786928
],
[
-2.00984722,
-0.69194513,
-1.12749153
],
[
-0.0430456,
-1.84655168,
3.04654621
],
[
1.02595811,
-2.52057666,
-1.01080535
],
[
-0.95089581,
1.75171224,
-1.54427425
],
[
-0.37500784,
-2.61407615,
-2.81042401
],
[
2.24559364,
2.7815175,
-1.32576302
],
[
-3.16243352,
-1.03718297,
-4.73347161
],
[
-0.15118113,
4.08747384,
-0.98151708
],
[
-1.13594804,
-0.30436298,
0.19862221
],
[
-2.31160767,
3.176879,
0.75674639
],
[
-0.65504241,
1.78956662,
1.62521051
],
[
3.18686146,
2.85041295,
5.8611252
],
[
-4.06447357,
-4.43016509,
-1.08877619
],
[
0.54180021,
-0.68832367,
-0.36313533
],
[
-3.70582207,
-1.66493268,
-1.99358555
],
[
-2.65464267,
1.53798044,
-2.4935176
],
[
0.71806211,
-0.27416771,
-1.15261321
],
[
0.76412065,
-2.45928795,
1.47333998
],
[
-1.21220179,
0.66751068,
3.43168008
],
[
4.4423137,
0.65063966,
0.07316876
],
[
1.75423762,
1.87825877,
-4.3882913
],
[
3.87805334,
2.18300336,
0.83387821
],
[
0.40864513,
-0.85093761,
3.71128553
],
[
2.56729255,
-0.11590012,
3.08195885
],
[
1.54324528,
1.23349952,
0.19830456
],
[
-0.59826619,
-1.28227739,
-0.66135999
],
[
1.03316685,
-0.17774496,
4.24926902
],
[
0.57030423,
3.43101077,
-0.0159239
],
[
1.81589237,
-0.63158873,
0.98286044
],
[
2.28010784,
0.12960042,
-1.15478288
],
[
-4.99945217,
3.81244438,
2.01631328
],
[
-0.60684944,
1.82608705,
0.81108892
],
[
-0.41669439,
1.82395136,
-0.8604281
],
[
-1.3900516,
-1.6506462,
2.53052598
],
[
0.29481614,
-5.34820381,
1.48860926
],
[
-0.84397058,
-6.46177075,
0.75868484
],
[
-0.12388709,
-2.1613896,
-0.79014222
],
[
2.62003389,
0.7892708,
0.35022301
],
[
-1.99281086,
0.84560313,
0.83767056
],
[
-5.5657732,
2.9469281,
-8.0129057
],
[
-0.90299084,
0.87817062,
-1.56758452
],
[
-1.17875972,
-0.39238347,
-0.06595333
],
[
1.88651708,
-3.4885128,
-0.16902812
],
[
-2.11310268,
1.28371302,
-1.23215308
],
[
-0.77610795,
-1.48928223,
1.07900935
],
[
-0.27675792,
1.47790712,
4.07512
],
[
2.88500023,
1.78807522,
1.08673303
],
[
-0.24400032,
-0.78699325,
0.21362283
],
[
-1.12573182,
0.79217943,
-0.33695075
],
[
0.23308775,
3.38270887,
-5.87040778
],
[
3.20302861,
-0.45426835,
-0.51810633
],
[
1.34014541,
2.36265849,
0.61670454
],
[
-2.31354613,
1.72439987,
-2.39903677
],
[
-0.83261369,
5.13356137,
6.57431045
],
[
-0.19175007,
0.41705086,
7.15982127
],
[
2.92593071,
0.08900642,
1.29940859
],
[
0.08961497,
-0.50956245,
0.16060492
],
[
-1.42831192,
-2.9824699,
-1.2377534
],
[
-2.29023763,
-2.16166388,
-1.5990445
],
[
-1.79188081,
-3.04152957,
0.93180154
],
[
-1.87425066,
4.21308527,
-1.40463867
],
[
0.90494051,
-1.2040313,
0.19305463
],
[
1.35841787,
1.69649212,
0.1153894
],
[
1.47210001,
-2.86836864,
0.72355794
],
[
-3.20435765,
-0.10374618,
-2.89956061
],
[
3.90928284,
-0.30061424,
-2.04858473
],
[
-1.85842862,
2.30752954,
0.58616482
],
[
-0.99582796,
1.40133239,
-2.66545675
],
[
2.87717223,
1.21254897,
1.47086204
],
[
-1.19002941,
1.59270975,
-1.57336114
],
[
0.86717039,
-0.28493657,
2.83624723
],
[
-0.94645927,
0.6575612,
-1.43457528
],
[
1.37062925,
2.76114232,
-1.24909601
],
[
-0.63309637,
-1.0009165,
1.25801991
],
[
2.0702067,
2.45882371,
1.73496466
],
[
-3.41258066,
1.32717144,
0.0308066
],
[
-0.40614263,
3.28101693,
-0.52558039
],
[
-1.60082595,
-0.58308289,
-0.49783536
],
[
1.62948978,
0.99457221,
-0.45709031
],
[
0.91933804,
-1.00402891,
1.44574477
],
[
1.50245383,
-0.65607539,
1.15984823
],
[
1.08158451,
-2.11721476,
-0.40845904
],
[
-0.66207135,
0.0427588,
-0.43396018
],
[
1.28754756,
0.68164473,
-2.24252097
],
[
-1.07733608,
1.18258286,
0.12699827
],
[
-1.36798045,
1.38447688,
-2.33056641
],
[
-1.79795507,
-2.65187133,
1.67190729
],
[
0.50293473,
-1.12752931,
-2.41296553
],
[
0.97364631,
0.5585207,
1.65925181
],
[
-0.55356059,
0.58123619,
0.19923448
],
[
-3.8943959,
1.54024229,
-0.39793894
],
[
-2.64679274,
-0.92188142,
-0.22117752
],
[
0.70603683,
-0.17366281,
1.40435005
],
[
0.94020369,
-3.97929195,
-0.14380088
],
[
-0.09775477,
0.10324773,
-0.42577442
],
[
-0.58552096,
-2.81947593,
1.14440068
],
[
-1.29734998,
-1.97286364,
-0.37405955
],
[
-2.38827217,
4.09814968,
0.9017679
],
[
-0.33716946,
3.91235375,
-3.13245846
],
[
-1.87309706,
0.44086999,
-2.95762791
],
[
0.75662332,
-1.16171037,
3.17286885
],
[
-3.983589,
2.3840597,
0.07973058
],
[
-2.36313398,
-0.53401146,
-0.34308304
],
[
-2.20327279,
-1.98114193,
0.37515971
],
[
1.8380613,
0.5745789,
-0.71851147
],
[
-0.96622617,
-4.84548491,
0.88191385
],
[
3.54812673,
-0.84638098,
3.11843667
],
[
0.39327491,
-4.09413487,
-0.27539442
],
[
-4.37060675,
0.437479,
-1.21034216
],
[
3.46554517,
0.71999231,
-2.05213298
],
[
-1.18075277,
-1.78617532,
-0.17658719
],
[
-0.07263617,
0.76751018,
0.8959439
],
[
0.35218464,
-0.43669163,
1.40378676
],
[
2.25416379,
2.30711712,
3.6181476
],
[
-0.35635654,
4.00205998,
1.36456808
],
[
0.15949345,
0.12891643,
0.84329816
],
[
-0.58507168,
-1.92377796,
2.29354623
],
[
-1.73867947,
-2.24673326,
-0.09509519
],
[
-0.80837383,
1.04091414,
-2.64819205
],
[
4.28913606,
2.08591776,
-0.98500563
],
[
-2.12389897,
0.18217287,
0.31596116
],
[
-0.78657523,
0.80180175,
1.62983928
],
[
1.65294273,
0.74553622,
0.89564625
],
[
1.24809634,
2.17405107,
0.43523011
],
[
0.13057874,
0.39645496,
-2.81694342
],
[
2.22820774,
0.23528827,
8.4667558
],
[
0.45248694,
0.08249559,
0.52758234
],
[
1.8334001,
1.71310669,
1.35370788
],
[
-0.07419819,
2.14975833,
2.45288601
],
[
-0.66585601,
2.42900416,
1.15265926
],
[
2.09090313,
-0.87930859,
-2.51043016
],
[
0.37184906,
-2.2496745,
0.65015372
],
[
0.15802854,
-0.07788281,
-0.61469173
],
[
-0.19133994,
2.13901432,
-2.1905268
],
[
-0.22153339,
3.34225086,
4.10462737
],
[
2.52042715,
1.05717398,
-1.04484437
],
[
-1.4210092,
-0.46771678,
-0.02663424
],
[
0.51190002,
4.10253929,
-9.21095111
],
[
-1.17962855,
-2.98912767,
0.9393544
],
[
0.94085893,
-0.108823,
-0.96932711
],
[
0.19233341,
0.29737845,
-0.17557038
],
[
0.2473489,
0.185162,
3.10406862
],
[
0.99827795,
-1.46579948,
-0.28831133
],
[
0.42478511,
0.47188165,
3.53893367
],
[
-0.53718428,
1.00140222,
0.79449049
],
[
-1.51482178,
2.1710361,
-1.50821269
],
[
1.24538197,
1.73094393,
-1.34062899
],
[
-2.6337929,
-0.74811412,
-1.06170722
],
[
-1.92275345,
-3.0134198,
1.02044848
],
[
-1.84009444,
-0.45958127,
-3.75346534
],
[
1.63398445,
-1.7482443,
0.95185197
],
[
0.81504104,
-1.52254816,
2.41934806
],
[
5.41593027,
-0.36101411,
-0.33390155
],
[
-1.66026773,
-1.02328248,
-1.96271169
],
[
-1.35922169,
2.33847376,
0.54107956
],
[
0.36554416,
1.34913887,
0.35350765
],
[
-6.6480159,
0.99211516,
0.28360951
],
[
-1.83414204,
-0.36593675,
-0.63960954
],
[
2.27241272,
0.11873285,
4.35958612
],
[
1.06964751,
-0.76405301,
6.14142557
],
[
1.18239875,
-0.37697645,
3.44216382
],
[
1.99435225,
1.45862466,
-0.11553017
],
[
-0.89720526,
2.22444616,
-0.90942192
],
[
1.38278038,
-1.42729012,
-1.20425714
],
[
1.54429137,
0.49458963,
-2.12224582
],
[
2.55267901,
-1.37939128,
0.28423776
],
[
0.4497281,
-0.07629611,
-1.27795554
],
[
1.49862561,
-0.18884462,
-0.25422132
],
[
-0.68774992,
0.3359689,
0.25633253
],
[
-0.30299461,
0.91871683,
-2.38792413
],
[
-0.5370049,
1.39791775,
0.35967852
],
[
-0.48420478,
-0.71444178,
-4.66943875
],
[
0.91357262,
2.4918026,
0.93650041
],
[
1.81267687,
-0.79318484,
0.4165292
],
[
1.427734,
-0.77534255,
-0.94351162
],
[
-1.64925128,
2.19086819,
3.09254895
],
[
-0.56054445,
3.56798243,
2.65597828
],
[
-1.45102716,
0.77226392,
0.1390613
],
[
-0.52015651,
1.04001473,
1.98851324
],
[
-1.0463849,
-0.05052048,
-0.62532726
],
[
-0.76319354,
0.39163185,
-4.38529216
],
[
-2.02817595,
1.6527963,
-4.82693761
],
[
-2.56039617,
-0.60285356,
0.83870326
],
[
-2.82498953,
-1.22143704,
-1.98084432
],
[
-2.99524262,
0.06368119,
0.03215499
],
[
-0.90160933,
0.42654553,
-0.05061598
],
[
2.01423574,
-1.27423206,
0.48256543
],
[
-1.18334317,
1.49161563,
-5.84321556
],
[
3.67973132,
3.48190268,
-0.89607417
],
[
-1.4035271,
-4.76882178,
-1.14786685
],
[
-3.12494712,
-2.09888219,
-1.17678798
],
[
0.27877547,
-0.61646005,
2.22980371
],
[
4.03230248,
2.66530435,
0.35009126
],
[
1.30709728,
-1.94831212,
-0.8609205
],
[
1.72629675,
1.09326093,
2.55901113
],
[
2.85896607,
1.93744687,
3.62039825
],
[
-3.00880388,
-0.89987455,
-1.76394752
],
[
1.58750785,
1.56166171,
-1.94027641
],
[
-1.83943341,
-0.95618016,
-5.25791021
],
[
1.25902526,
-2.12262831,
1.41130889
],
[
-1.4879246,
-1.72935117,
-0.55367663
],
[
0.29689561,
0.44652868,
2.31847049
],
[
-0.00027949,
-0.66939872,
-0.93288967
],
[
0.73645159,
1.90013299,
-2.47236669
],
[
0.77057133,
-3.35776529,
-1.26594504
],
[
1.28117173,
-4.33349874,
-0.8425458
],
[
1.84624251,
2.71856232,
-0.3637302
],
[
-1.13099716,
-0.21021552,
2.48381984
],
[
-0.88377739,
2.74150794,
7.7663744
],
[
-0.45555113,
1.17935629,
-1.01323319
],
[
-2.3554212,
1.11565807,
-1.07422824
],
[
-0.12068561,
-2.82832357,
-1.60602079
],
[
-0.37657255,
-0.9216344,
0.17976366
],
[
-2.521678,
1.85781122,
2.07905915
],
[
-0.40088633,
0.42129346,
1.00130664
],
[
0.02455854,
0.17181303,
-2.57357107
],
[
0.44619342,
-0.36973366,
-0.24660816
],
[
0.9595997,
-1.00069602,
-4.82971888
],
[
-0.48094091,
-1.06947816,
0.29367561
],
[
0.45616061,
-0.5421441,
0.19748153
],
[
0.304566,
1.41142774,
-2.07535973
],
[
-0.85517664,
-1.96698536,
0.38836973
],
[
-0.47832113,
-0.91291353,
0.7451015
],
[
0.71734473,
0.07568875,
2.42786577
],
[
-1.34799422,
-3.07860942,
-5.23846917
],
[
-0.0001825,
-0.55049173,
0.77465623
],
[
0.11552613,
0.92638226,
2.66465999
],
[
0.14557441,
-3.67505759,
4.02223873
]
]
| null | []
| null | null | null | -2,191.877433 | null | 3.250188 | 10.191608 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:43:17 | 228892421968185857988020078436155377934761925908526505999404730770351993126279953286431804695623342819060773401905358839974267764513619519733565313208013 | PO_2288924219681858579880200 | null | null | null | [
"sait_semiconductors__SiN__Testset_2239",
"sait_semiconductors__SiN_raw__SiN_compound__62_18"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:07 | 10012846555251906517148998588771367966892856758664523840475998365249665249130089246214989088773039569268962545896670854268114499673702432259468326627973015 | CO_1001284655525190651714899 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N16Si12 | N4Si3 | A4B3 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5714285714285714,
0.42857142857142855
]
| 2 | 28 | [
[
5.506549,
0,
0
],
[
2.753274,
4.768811,
0
],
[
5.506549,
3.179207,
8.992157
]
]
| [
[
5.5795947,
3.0193887,
0.56561504
],
[
8.06563008,
4.81847742,
5.05746641
],
[
5.49579827,
1.64715408,
2.78502011
],
[
8.25928823,
3.20200667,
7.32109159
],
[
4.09977578,
4.15906045,
2.74449642
],
[
6.93953686,
5.7449261,
7.25845825
],
[
6.89944934,
3.92159511,
2.8508793
],
[
9.76816781,
5.57748648,
7.35675745
],
[
2.85452148,
1.48233053,
1.09295721
],
[
5.48315384,
3.17021383,
5.64765666
],
[
8.0876205,
4.77864413,
0.09981303
],
[
2.77973826,
1.56171391,
4.36469158
],
[
9.65381938,
5.50145877,
3.88029217
],
[
12.37573918,
7.05282288,
8.36206001
],
[
6.85092405,
2.37849311,
1.78082718
],
[
9.41745211,
3.99875353,
6.19681713
],
[
5.45801423,
3.18612837,
3.91016933
],
[
8.27229545,
4.78928248,
8.32371773
],
[
5.57059514,
4.57027628,
1.60552706
],
[
8.24001015,
6.30768327,
6.26426226
],
[
8.16013452,
4.7194046,
1.82951792
],
[
10.9130401,
6.35391719,
6.24634251
],
[
8.42522928,
3.1279889,
3.89106478
],
[
11.1178364,
4.77848606,
8.50254781
],
[
4.17642741,
2.47699184,
1.77568772
],
[
6.91636033,
4.130839,
6.20637201
],
[
6.93204467,
5.56382168,
3.81235993
],
[
9.72967078,
7.03625439,
8.47006877
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8753173351262438848785898914183189223828074104270075439443915949026357751314625813425654034672594604890657591611900483919995661602689999042895661845760608 | 1 | VASP | DFT-PBE | null | [
[
-1.3798119,
1.97445505,
0.59487912
],
[
3.55288411,
-1.02656458,
0.54006842
],
[
-0.55026582,
0.39223026,
1.41412706
],
[
-1.70609286,
0.49867166,
-0.02889704
],
[
1.50268035,
-4.34352976,
0.93207303
],
[
-0.18551968,
-3.85338919,
-0.1726876
],
[
-0.64861384,
-1.16648753,
0.44519475
],
[
-3.23839961,
-1.27308338,
-0.55647206
],
[
-1.25779581,
1.92196943,
0.06023851
],
[
-0.90050644,
1.57099285,
0.14508476
],
[
4.43261515,
-1.26979908,
-1.34374793
],
[
-0.90191031,
0.18373901,
3.25591006
],
[
-3.43222045,
0.06785736,
-0.76007422
],
[
-2.28571784,
1.08232816,
1.01258538
],
[
-0.23480526,
-0.39005751,
-1.06234575
],
[
2.47588294,
0.60486073,
0.52242116
],
[
2.02131767,
0.08434773,
-2.14994797
],
[
0.7340838,
-0.64089267,
0.41282874
],
[
-0.48095941,
0.98516166,
1.7776333
],
[
0.74749379,
0.1796659,
-1.92111884
],
[
1.09477194,
1.43130003,
-0.18343554
],
[
2.02983657,
0.44399566,
0.47428578
],
[
-2.94382467,
5.54254978,
-0.92566101
],
[
-1.36918075,
0.87689967,
-1.48900751
],
[
1.32397933,
-1.06823724,
-1.28290215
],
[
-1.10903587,
-1.23143206,
0.4445077
],
[
2.25329152,
-2.34368672,
0.67770312
],
[
0.46028314,
0.76096367,
-0.83491879
]
]
| null | []
| null | null | null | -220.252803 | null | 2.656812 | 6.343722 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:30:51 | 546852809994746246949158123847024188090381349849231284472226952486278554907857640349369024669345594838672215778702520047261264058424310725046461982433738 | PO_5468528099947462469491581 | null | null | null | [
"sait_semiconductors__SiN__Testset_2160",
"sait_semiconductors__SiN_raw__SiN_compound__56_252"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:06 | 10061085607975414363224637031707740235643368881543915119697916991048956932337396343490421834562375775432221285544124341288851793998342366437290010850599075 | CO_1006108560797541436322463 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.522388,
0,
0
],
[
0,
8.522388,
0
],
[
0,
0,
8.522388
]
]
| [
[
4.51439031,
3.02212478,
7.43263971
],
[
2.19573983,
6.85795804,
1.08414533
],
[
0.07726798,
1.30398724,
7.58185078
],
[
2.45718931,
4.08226672,
2.22995611
],
[
3.72700314,
5.21133211,
8.00248722
],
[
3.37030958,
2.45100163,
5.00169091
],
[
5.91145899,
0.60894831,
8.16392852
],
[
2.17012494,
2.1735916,
7.97471634
],
[
6.17323018,
5.1078151,
7.30174128
],
[
0.13430738,
4.1410181,
7.35345471
],
[
1.33898528,
4.24912715,
4.71226312
],
[
6.71621632,
1.00465182,
3.43226606
],
[
5.41521397,
6.47944896,
1.68050958
],
[
1.20222191,
1.28463707,
2.32295037
],
[
8.29385071,
5.27890425,
1.97811759
],
[
5.61344957,
4.67218088,
4.16337216
],
[
8.0262732,
7.39248494,
6.57847323
],
[
0.82545677,
1.01715255,
5.2222083
],
[
2.3686763,
7.59637012,
6.93760376
],
[
6.56307668,
2.96236715,
1.32408644
],
[
4.47181246,
7.14487378,
5.52925784
],
[
8.41820172,
8.20722643,
1.02884458
],
[
3.69751422,
0.75911501,
3.88097686
],
[
6.2857263,
2.88433003,
5.40600297
],
[
6.92694472,
1.24626928,
5.24321863
],
[
8.51502031,
0.80354426,
3.76029175
],
[
2.37416157,
8.12770803,
0.07694131
],
[
6.42169828,
8.1036772,
1.33635279
],
[
3.7537515,
4.11794109,
4.41016244
],
[
6.45453137,
5.57547057,
3.10053484
],
[
0.79661394,
6.61933032,
1.71738169
],
[
5.25107908,
5.39787168,
0.19329032
],
[
5.81047431,
2.72828298,
2.81378298
],
[
2.76804128,
5.21779507,
0.98851068
],
[
3.92612328,
7.06056989,
2.15117703
],
[
0.86252302,
4.26184903,
3.0798412
],
[
3.32546827,
6.44279434,
6.83632506
],
[
5.51768861,
0.37839522,
4.1757234
],
[
5.77251065,
2.32193416,
8.36107147
],
[
7.12160075,
3.66065967,
6.86280506
],
[
1.02019998,
7.85787525,
5.83232077
],
[
8.01095404,
5.66234549,
6.74059879
],
[
7.6449727,
8.34555978,
7.67664641
],
[
5.9759761,
6.89319905,
6.6830633
],
[
2.98412345,
0.01398669,
5.51725499
],
[
1.65185245,
2.62341193,
5.58068346
],
[
7.77287074,
4.33407542,
0.87643352
],
[
2.39018979,
2.47566321,
1.18435208
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3693647954390209797290003947039931804138315692550288421223882845791488113591063945706281416069934892286406270115309893778775030906830758717554733748793056 | 1 | VASP | DFT-PBE | null | [
[
-2.29052989,
-0.48050987,
-2.16929018
],
[
8.68637855,
0.02608644,
2.19779894
],
[
-0.04551552,
2.39006523,
-0.53486688
],
[
-0.23647285,
-2.27596485,
-1.35383616
],
[
-0.95651139,
-0.95333377,
0.46757198
],
[
0.48494241,
4.36061472,
2.47602531
],
[
-0.18998865,
-3.68058696,
0.8829605
],
[
0.77635675,
1.32789592,
0.95044969
],
[
3.43940003,
3.07279213,
-1.87800912
],
[
1.17900531,
0.98667591,
1.22049467
],
[
0.56842133,
1.04169739,
2.4698153
],
[
4.39247858,
3.38160675,
-2.97506483
],
[
1.30730515,
1.06448445,
0.99835266
],
[
0.98600311,
-0.92206604,
-0.12908131
],
[
0.70903253,
1.4248745,
6.47413354
],
[
-3.00179167,
-1.65617257,
0.71686591
],
[
-0.41459502,
-9.12693156,
-6.98377365
],
[
-0.11945944,
0.00969323,
1.72627195
],
[
-4.68539916,
7.89123001,
-0.35636386
],
[
1.59950487,
1.41801808,
-1.56413596
],
[
1.49604313,
0.09671492,
1.29200408
],
[
-1.77733441,
-0.55936568,
0.89280582
],
[
1.1631675,
-4.65278115,
-1.13527157
],
[
0.9674725,
0.1634878,
3.1404006
],
[
-1.21767302,
1.67006083,
1.73852587
],
[
1.36615727,
1.15402588,
-4.91466769
],
[
-1.63751282,
0.71005149,
-2.64736847
],
[
1.97321253,
0.43739914,
0.49186315
],
[
-1.16286043,
0.273456,
-2.28449571
],
[
1.66837491,
2.58805296,
-4.49224308
],
[
-7.90451907,
1.61039633,
1.19556803
],
[
1.64793128,
0.58065088,
2.46851098
],
[
2.04817175,
-1.74455767,
-0.00851966
],
[
-0.53878211,
-0.94485021,
-1.88412075
],
[
-2.43786613,
0.76342751,
0.36723724
],
[
1.13207976,
0.15989822,
-1.60706597
],
[
5.28819676,
-8.17804058,
-0.46912902
],
[
-7.70802465,
-4.16701239,
2.50609641
],
[
0.0518041,
-0.50235957,
2.89738384
],
[
-3.03305555,
-3.16165213,
-2.69759488
],
[
-4.39706971,
-0.54531822,
0.62690925
],
[
1.15738786,
1.94037169,
2.0722328
],
[
-0.96650358,
7.19580802,
8.65538361
],
[
-1.52225392,
0.72381194,
-2.94234063
],
[
5.63333119,
0.6392574,
-1.41142824
],
[
0.99269746,
-1.33950263,
-2.81645046
],
[
-2.71729263,
-4.75146959,
-4.49644143
],
[
-1.75420223,
0.54259505,
2.83070853
]
]
| null | []
| null | null | null | -317.288788 | null | 4.306022 | 11.49982 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:00:15 | 6397519082094411435243314374210946042902511188708837985627163355424429933884276471725602947513704057112404980500551867014861524138460830420480734969171252 | PO_6397519082094411435243314 | null | null | null | [
"sait_semiconductors__SiN__Testset_169",
"sait_semiconductors__SiN_raw__SiN_compound__2_519"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:07 | 10073059732740413141625768491125114654748167606244395159283657180487972268766262629194991520505036860859614989344460025897354127366792429574516279344750602 | CO_1007305973274041314162576 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
6.06538819,
2.51334333,
7.1807002
],
[
5.85197472,
0.78438988,
5.44663468
],
[
0.04120813,
7.38404839,
0.46003409
],
[
3.08329961,
7.27032666,
1.00552191
],
[
7.48394066,
2.65206114,
3.97891169
],
[
4.97997835,
6.77998568,
3.73210307
],
[
1.27720057,
1.25238712,
1.4715763
],
[
2.13411231,
3.05419174,
8.14457141
],
[
6.72540703,
0.32228741,
8.50352179
],
[
1.7598881,
3.31645307,
3.77738073
],
[
1.85388808,
7.66148707,
6.41733965
],
[
0.26414776,
4.32727454,
1.70067591
],
[
4.13570531,
4.51570693,
2.15955675
],
[
4.70437326,
2.40323467,
4.08754666
],
[
4.25623779,
1.49026266,
0.09081184
],
[
0.29719358,
0.58531456,
4.29023862
],
[
6.22420622,
2.57930628,
1.70166655
],
[
3.18745862,
5.09795045,
5.29605251
],
[
6.63758739,
4.74005352,
2.91150207
],
[
5.51897373,
5.87553316,
0.33531507
],
[
7.11084431,
6.2836711,
6.39654911
],
[
0.27362636,
1.80568955,
6.84117651
],
[
0.7413041,
5.91928548,
4.6079536
],
[
2.79474066,
1.77379417,
5.53330149
],
[
0.87636716,
3.41920102,
7.21392055
],
[
3.53055915,
7.8199988,
4.15588403
],
[
5.54962621,
3.26064369,
2.88674385
],
[
5.86971663,
1.67614217,
0.30019073
],
[
1.25939747,
0.83508744,
5.87363778
],
[
3.63640525,
3.71264952,
0.27331981
],
[
1.48989142,
6.70752808,
1.40793068
],
[
3.01211943,
3.43911026,
4.8945097
],
[
6.28520138,
7.49277267,
5.16979094
],
[
8.20055191,
4.80510022,
3.16422574
],
[
3.2448327,
0.47614115,
1.15361392
],
[
5.29456536,
5.71359815,
2.28761518
],
[
5.75348114,
4.40683163,
7.25351011
],
[
0.41000017,
1.96209156,
3.19781119
],
[
4.18592459,
1.02803525,
5.14999838
],
[
6.95935187,
6.84881104,
8.48359934
],
[
3.15418407,
5.88182992,
8.27537532
],
[
0.10931753,
0.62491435,
0.37215258
],
[
2.37402794,
4.46737706,
2.40201793
],
[
3.28447817,
6.4585696,
6.10565375
],
[
1.2705289,
7.18902614,
3.5901811
],
[
7.85707818,
3.0263271,
0.93749996
],
[
0.2600444,
6.50936014,
6.35398183
],
[
7.24461376,
1.74211696,
5.68898251
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3170176516535996226515061174956681995596385958144779147897715601556547822616097982664342402497381058257850938409843565976523306757840980097270470000489883 | 1 | VASP | DFT-PBE | null | [
[
1.74423729,
3.29265114,
-0.19536199
],
[
1.96839235,
-5.53108533,
0.59101637
],
[
2.20685743,
-1.97600155,
0.7145603
],
[
-0.08970963,
0.61652698,
-1.40081137
],
[
1.0331492,
0.71021272,
1.48412749
],
[
1.20851093,
0.93653062,
-0.48420062
],
[
0.69074045,
-0.82968809,
1.39029027
],
[
2.93091248,
0.83745,
1.6390057
],
[
3.31830938,
-3.89219558,
0.47747306
],
[
-1.11716623,
0.37629532,
-4.23529415
],
[
-3.51006614,
0.80709116,
-0.40654224
],
[
1.58365799,
-0.86533862,
-1.12526823
],
[
-1.09668286,
-3.77919605,
0.53045966
],
[
-2.83959009,
2.93661996,
0.28774799
],
[
-4.30391647,
-0.92542661,
2.48729229
],
[
2.24243681,
-2.0481679,
1.38975326
],
[
4.05274283,
-3.17787434,
-7.77908215
],
[
0.03741985,
-5.0478697,
-1.38292991
],
[
-6.55979965,
2.22440455,
-0.13138519
],
[
2.55281803,
1.05035079,
1.63612789
],
[
-2.20515067,
2.1835029,
1.35381734
],
[
-1.92178847,
-2.28398214,
-0.83522919
],
[
-3.12798569,
-0.40337869,
-1.13928059
],
[
-3.46658416,
0.34732025,
2.82777019
],
[
-1.51098803,
2.24994945,
0.41639195
],
[
0.39755266,
-3.16020098,
-2.52372364
],
[
-1.57363435,
2.52939975,
7.7745283
],
[
-0.65599704,
0.45176781,
-2.58906905
],
[
3.63594951,
-2.03580189,
-2.28834041
],
[
-1.05687966,
-1.86605344,
-2.0357471
],
[
-1.26254159,
-1.15360555,
-0.16790306
],
[
2.17903229,
-0.82651246,
-0.07357419
],
[
-1.44072172,
-0.02316375,
-0.88016297
],
[
2.17978128,
-0.5705098,
4.93731939
],
[
-0.19143027,
1.69974943,
0.09508633
],
[
2.37086733,
2.69835163,
0.34587024
],
[
-1.01801484,
-2.33498942,
0.29119461
],
[
1.66812588,
0.5454903,
1.07224147
],
[
3.48210044,
3.44036683,
-2.32255423
],
[
-1.75987509,
3.23664069,
-1.21845621
],
[
1.036208,
1.23605785,
1.01523719
],
[
-3.57786067,
0.37842316,
-0.66102568
],
[
-2.35555906,
0.10647662,
0.56199668
],
[
-0.00831049,
2.82522745,
1.18007309
],
[
0.14317594,
2.05092411,
1.37792394
],
[
0.79092417,
1.36002532,
0.31078634
],
[
4.02882085,
-1.31287835,
-2.22713321
],
[
-0.8345394,
2.91552137,
-0.08903851
]
]
| null | []
| null | null | null | -324.13832 | null | 3.59707 | 9.329401 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:14:13 | 11900616180646765934618618559583954579361789611150333546165318379677374974611540204438577881673870500932316770027273892777462210641288245533613552562939493 | PO_1190061618064676593461861 | null | null | null | [
"sait_semiconductors__SiN__Testset_891",
"sait_semiconductors__SiN_raw__SiN_compound__18_489"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:59 | 10078221409842810323998705683925246808738846958002344501185316508917422208704466019472462320148894461840716646505183242124958242506152594822437772917993588 | CO_1007822140984281032399870 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N16Si12 | N4Si3 | A4B3 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5714285714285714,
0.42857142857142855
]
| 2 | 28 | [
[
7.809186,
0,
0
],
[
-3.904594,
6.762953,
0
],
[
0,
0,
5.659951
]
]
| [
[
2.35607389,
2.94841128,
3.72521589
],
[
4.06716479,
0.51245532,
3.79328399
],
[
5.43697038,
3.31316844,
3.73636147
],
[
1.4848596,
3.66894035,
0.78762095
],
[
-1.58654727,
3.73817615,
0.93347025
],
[
0.11447438,
6.16364317,
0.91751224
],
[
-2.21720074,
6.22006148,
2.42671548
],
[
-0.2022042,
1.66723766,
2.55469993
],
[
2.52894053,
5.59661014,
2.82411326
],
[
6.49775155,
1.11275742,
5.43571965
],
[
1.42601431,
0.66080726,
5.28903822
],
[
3.71130536,
5.16715146,
5.50133031
],
[
1.00422003,
6.43892268,
2.4721423
],
[
-2.09826963,
4.4567232,
2.47834538
],
[
1.14493171,
2.57125025,
2.38396768
],
[
5.0814881,
4.18822064,
5.34067509
],
[
5.01645012,
0.16992149,
5.31231941
],
[
1.45639468,
2.3963214,
5.09498409
],
[
-1.56456934,
6.69938009,
3.95702824
],
[
6.61086259,
2.02524094,
3.95982879
],
[
2.66973019,
4.60443955,
4.17222694
],
[
-1.17753477,
2.04760582,
1.163895
],
[
2.32178808,
0.13772923,
1.03369751
],
[
2.81777978,
4.60871225,
1.22170314
],
[
3.83916002,
2.16412785,
3.45632769
],
[
-0.03646539,
4.54373738,
0.45659527
],
[
3.84844842,
6.64469168,
2.39117897
],
[
7.73027999,
0.02205879,
5.30330209
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5125697248632501845910897540990029143348081008924239348333730366288978779666432370169339632598041265654890077346474474485328769265549291890303299565501794 | 1 | VASP | DFT-PBE | null | [
[
-1.72275146,
-1.28744408,
-0.70793177
],
[
0.04220403,
-1.05287079,
0.47049546
],
[
-2.39440854,
-0.80656702,
1.11272137
],
[
-2.66002205,
-3.75739588,
0.15555697
],
[
0.96879603,
1.10959504,
-0.15356565
],
[
0.9508096,
2.34840826,
-0.50720041
],
[
-2.62160568,
-0.49953209,
2.2050184
],
[
-2.27334291,
-1.90345128,
0.11142578
],
[
0.15682232,
1.00324157,
-3.85213007
],
[
-2.71482438,
-0.02484723,
-0.78233414
],
[
4.24500057,
1.10274504,
-0.46866465
],
[
-1.91438522,
-3.42667686,
0.24261237
],
[
-0.90484765,
-0.61605567,
0.39651116
],
[
0.34856325,
-0.97438956,
-0.9773331
],
[
3.70564893,
3.60926885,
-0.62604922
],
[
1.8827469,
-1.93790476,
-1.06035951
],
[
-1.58801103,
0.89201737,
-0.52737737
],
[
1.00784724,
0.30759602,
2.06737595
],
[
1.41352179,
1.12681774,
-0.13978809
],
[
-0.82449451,
1.28528409,
-0.20458032
],
[
0.13081368,
-0.09283002,
-0.70166525
],
[
-0.94864001,
1.89842871,
-0.05923215
],
[
2.59510835,
-1.19087719,
-0.14692304
],
[
-1.03780248,
0.36037831,
1.23068385
],
[
2.57317087,
2.30176033,
0.21707669
],
[
0.033097,
-1.21357343,
1.10856722
],
[
1.25323659,
1.48493332,
1.67968356
],
[
0.29402277,
-0.05045742,
-0.08141503
]
]
| null | []
| null | null | null | -224.386847 | null | 2.501267 | 5.210623 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:31:52 | 2866671878250131402091280530430810219544957470744788461983377914856396229008491010814548966625012074523617573869716961131639396002410914868444928468332845 | PO_2866671878250131402091280 | null | null | null | [
"sait_semiconductors__SiN__Testset_1718",
"sait_semiconductors__SiN_raw__SiN_compound__44_468"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:54 | 10083420734467684135316733102115048407276854530741767880969158870589878674244142991113915090492468553136401977199144264367891801824635177419938032249306 | CO_1008342073446768413531673 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N16Si12 | N4Si3 | A4B3 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5714285714285714,
0.42857142857142855
]
| 2 | 28 | [
[
7.65905877,
0.0000264,
-0.00000396
],
[
-3.82952883,
6.63353853,
0.00005603
],
[
-0.00003807,
0.00004329,
5.84959461
]
]
| [
[
-1.38666381,
5.47203278,
2.19301749
],
[
-1.38666243,
5.47204972,
5.11783767
],
[
2.22781624,
1.53228294,
0.73072783
],
[
2.22779774,
1.532288,
3.65547156
],
[
4.04747198,
3.93848479,
0.73068689
],
[
4.04749204,
3.93851606,
3.65550988
],
[
-0.21232549,
2.69351764,
2.19306146
],
[
-0.21224944,
2.69348469,
5.11788696
],
[
1.60740687,
5.09971292,
2.1930359
],
[
1.60731339,
5.09977251,
5.11783572
],
[
5.22174956,
1.15991684,
0.73075975
],
[
5.22179295,
1.15994446,
3.65551892
],
[
0.00290853,
4.42188975,
2.19293434
],
[
0.00289669,
4.42188247,
5.11772304
],
[
3.83223107,
2.21007885,
0.73075581
],
[
3.83226059,
2.21008537,
3.6556167
],
[
4.86032971,
4.44326812,
2.1930673
],
[
4.86035586,
4.44329056,
5.11791532
],
[
-1.41778564,
6.42851971,
0.73065309
],
[
-1.41783999,
6.42848829,
3.65542489
],
[
2.45100542,
4.64815934,
0.73064881
],
[
2.45102399,
4.64818377,
3.65547589
],
[
1.38416404,
1.9839743,
2.1930831
],
[
1.3842347,
1.98401465,
5.11788199
],
[
-1.02520693,
2.18856323,
0.73065835
],
[
-1.02518085,
2.18861937,
3.65546958
],
[
5.2528709,
0.20354248,
2.19311766
],
[
5.25282157,
0.20356154,
5.11791702
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12359695985381849826089608827159907737447200501812721788965231506664404793670516107671689781573261727555943005571407443848024560108590773409555808889638244 | 1 | VASP | DFT-PBE | null | [
[
0.00024991,
-0.00038703,
0.00048373
],
[
0.00032244,
0.00006256,
0.00028982
],
[
-0.00013563,
0.00116504,
-0.00087122
],
[
0.00038751,
0.00104622,
0.00015181
],
[
-0.00069431,
-0.00012898,
0.00005449
],
[
-0.00087989,
-0.00044841,
-0.00017335
],
[
-0.00043347,
-0.00129582,
-0.00016487
],
[
-0.0018295,
-0.00077781,
-0.00065715
],
[
-0.00139566,
-0.0000074,
0.00075778
],
[
0.00011185,
-0.00081397,
0.0003437
],
[
0.00007792,
0.00096972,
-0.00140279
],
[
-0.00032728,
0.00100134,
0.0000255
],
[
0.00014676,
-0.00006948,
0.00042579
],
[
-0.00023856,
8.7e-7,
0.00065586
],
[
0.00024688,
0.00141558,
0.00026735
],
[
-0.00044627,
0.00158295,
-0.00087771
],
[
0.00193795,
0.00235329,
0.00048401
],
[
0.00133387,
0.00224205,
-0.00047805
],
[
0.0007305,
-0.00168863,
-0.00024581
],
[
0.00071337,
-0.00039577,
0.00055926
],
[
0.0007031,
-0.00135819,
-0.00012235
],
[
0.00039901,
-0.0011793,
-0.00004712
],
[
0.00026022,
0.00057304,
0.00012674
],
[
-0.00066121,
0.00032696,
-0.00002424
],
[
0.00065063,
-0.00041596,
0.0001507
],
[
-0.00010805,
-0.0010684,
0.00039839
],
[
-0.00051524,
-0.001622,
0.00009584
],
[
-0.00060684,
-0.00108245,
-0.00020608
]
]
| null | [
[
-0.000041611292497022566,
0.00000844554827746991,
-0.000011465003147298455
],
[
0.00000844554827746991,
0.000007277437361542606,
0.000012283520895575909
],
[
-0.000011465003147298455,
0.000012283520895575909,
0.00007216211901923168
]
]
| true | null | null | -229.083303 | null | 0.001294 | 0.003087 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:11:56 | 11020750203479417245391598728564009139730185554514394041913646525106251496668802365783196521838327109518211317659585659800158691166451772407689869610480695 | PO_1102075020347941724539159 | null | null | null | [
"sait_semiconductors__SiN__Testset_2018",
"sait_semiconductors__SiN_raw__SiN_compound__52_33"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:49 | 10161387339148898188057823160801576534837023795925626223282938496996537066380601931412108844210064804863785211538590701899989743384148375793344923431751672 | CO_1016138733914889818805782 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N16Si12 | N4Si3 | A4B3 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5714285714285714,
0.42857142857142855
]
| 2 | 28 | [
[
7.660308,
0,
0
],
[
-3.830154,
6.634021,
0
],
[
0,
0,
5.85017
]
]
| [
[
-1.41737629,
5.44638357,
2.18361556
],
[
-1.35832727,
5.40814985,
5.16368654
],
[
2.23186643,
1.47206936,
0.72969246
],
[
2.24948518,
1.48873462,
3.66482016
],
[
3.99789533,
3.93217829,
0.75463572
],
[
3.95004219,
3.93417308,
3.6612333
],
[
-0.15047656,
2.71205001,
2.19656824
],
[
-0.20012206,
2.65826276,
5.14288726
],
[
1.63764818,
5.14081426,
2.15229849
],
[
1.60516223,
5.15557436,
5.14234091
],
[
5.27604265,
1.17984246,
0.73306673
],
[
5.28350249,
1.23981852,
3.63526352
],
[
-0.00297503,
4.46400765,
2.24295699
],
[
0.04150018,
4.38342938,
5.18978854
],
[
3.81068406,
2.22811894,
0.77791694
],
[
3.82048305,
2.20928456,
3.62798474
],
[
4.74082356,
4.53670001,
2.22588216
],
[
4.88999825,
4.42343949,
5.03000091
],
[
-1.46684576,
6.4498694,
0.76151236
],
[
-1.43746365,
6.42474477,
3.61471772
],
[
2.41923642,
4.62146521,
0.70868129
],
[
2.3631016,
4.62374891,
3.58067816
],
[
1.36766875,
1.97288825,
2.19057855
],
[
1.32254907,
1.98687848,
5.06499786
],
[
-1.07640358,
2.20877752,
0.77184235
],
[
-0.94478267,
2.13610375,
3.6162087
],
[
5.26100949,
0.24213626,
2.1768413
],
[
5.28307397,
0.23293892,
5.10224332
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12602173614829299352303101456107723301874268591867308101962446134278587923824670684635937763122510456734334801806439106800996059075850194287135618278198067 | 1 | VASP | DFT-PBE | null | [
[
-0.4395822,
0.41191162,
0.96713917
],
[
-0.3786259,
1.36532113,
-1.61752434
],
[
-0.91687661,
2.67857322,
-0.19976046
],
[
-1.13030043,
0.50128679,
-0.72639674
],
[
1.30412923,
0.41680934,
-0.90794127
],
[
0.83702228,
0.50017076,
-0.49285746
],
[
-0.81491856,
0.50258966,
-0.17581541
],
[
-1.13985605,
0.61830811,
-0.37177048
],
[
-1.76953738,
0.39524657,
0.31198339
],
[
-0.20464838,
-1.08178374,
-1.79127521
],
[
-2.21700776,
-0.23400919,
-0.03788871
],
[
-1.16989459,
-1.38992934,
-0.17416575
],
[
0.12686661,
-0.7343325,
-0.61823807
],
[
-0.76506054,
0.79154973,
-0.07758933
],
[
0.41717273,
-1.08540106,
-0.62719993
],
[
0.46270612,
0.03562143,
0.49052329
],
[
0.75723089,
-0.53475939,
-1.06345901
],
[
-1.28065112,
-0.49656615,
2.34242713
],
[
0.47201362,
-2.51563022,
-1.16479293
],
[
0.48436959,
-0.97665863,
1.72485313
],
[
0.22566443,
0.43536861,
-0.22615527
],
[
0.78585254,
0.07269566,
2.5683046
],
[
1.38540153,
-0.51842888,
-0.3902078
],
[
2.83518856,
-1.48922608,
1.51013994
],
[
2.20780469,
1.30156793,
-0.75678785
],
[
-0.25243655,
0.89466686,
1.17443948
],
[
0.21414528,
-0.42690449,
0.21498929
],
[
-0.03529904,
0.55889001,
0.11392069
]
]
| null | []
| null | null | null | -227.71446 | null | 1.686668 | 3.540708 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:53:27 | 8718319595104060501927582275790565144114075312345131370132369170412196013675639972210978121983936392476231223779879224586143557806083055331946648789348776 | PO_8718319595104060501927582 | null | null | null | [
"sait_semiconductors__SiN__Testset_1842",
"sait_semiconductors__SiN_raw__SiN_compound__49_1581"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:58 | 10173885517938686449848761355184092059921387119777918836085549159788056773436741825228087822738245177531928360499779176570932998728746198640669405501112960 | CO_1017388551793868644984876 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.46224853,
0.03003189,
0.15485996
],
[
0.02847589,
8.54137653,
0.18941537
],
[
0.73013697,
0.88383284,
37.87409736
]
]
| [
[
3.97843635,
6.49733938,
16.55035062
],
[
6.40582921,
3.81156985,
23.0248638
],
[
6.58028455,
2.06679447,
18.76398636
],
[
0.83377946,
8.90076287,
19.03501207
],
[
5.57713525,
6.97613798,
22.29423111
],
[
1.73880609,
1.87689185,
15.46830854
],
[
7.18689691,
5.0458898,
20.56673222
],
[
8.20463638,
7.65960269,
15.38927564
],
[
5.76617157,
4.80648269,
18.25904567
],
[
8.78911348,
7.25411383,
22.2102354
],
[
7.22810474,
1.66591604,
15.97282808
],
[
6.86419705,
8.6986455,
20.25916771
],
[
2.93607808,
7.76228283,
20.76339573
],
[
4.51282283,
5.07297953,
21.13041434
],
[
2.97347329,
4.75292347,
18.75184984
],
[
8.24508743,
2.48140283,
20.88619414
],
[
5.04951677,
7.04007079,
19.29800325
],
[
0.92851866,
6.44013999,
17.54944737
],
[
5.32912871,
1.52782138,
21.52322677
],
[
3.8511654,
1.41146951,
19.16293654
],
[
5.54335146,
8.72136615,
17.33224623
],
[
8.53409572,
3.7135284,
17.26106452
],
[
7.37155268,
0.87858712,
22.92358386
],
[
1.6357838,
4.97235705,
21.03945645
],
[
0.99327454,
4.83060441,
17.97227922
],
[
4.15663305,
2.30629223,
20.65676328
],
[
4.54833854,
6.7690745,
20.87587959
],
[
4.18499496,
5.73690201,
18.08092398
],
[
8.76892592,
2.4680723,
16.13521547
],
[
8.62596485,
4.19539265,
20.37528833
],
[
7.92503043,
1.497956,
19.59343537
],
[
1.010888,
6.56230832,
15.73513902
],
[
5.43545695,
2.05879534,
16.21216374
],
[
6.3449251,
8.54184062,
21.94541965
],
[
3.09600956,
4.33370438,
20.40893247
],
[
2.97213107,
0.90595902,
14.84480287
],
[
3.78815801,
8.2210792,
16.93459846
],
[
6.01744927,
5.0452128,
21.94611767
],
[
3.39066814,
6.39912024,
14.90353103
],
[
5.43984962,
0.6046109,
18.8653108
],
[
2.52741178,
8.69682897,
19.09251928
],
[
6.65053872,
3.43678074,
17.69850615
],
[
1.64638964,
6.74821317,
21.30666999
],
[
0.56006066,
8.63613369,
23.12993032
],
[
6.82953712,
2.28687315,
22.18161296
],
[
6.64652608,
5.95641753,
19.13379825
],
[
7.4533611,
8.52517574,
16.6297993
],
[
8.32623603,
7.73332392,
18.50275762
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 411925924052027779689439552947415988001695316470750306875487561945283396298586690637192940052031664973157859293031659356952967373103296876664692848423553 | 1 | VASP | DFT-PBE | null | [
[
0.06488826,
-0.29692003,
1.09119844
],
[
0.46649014,
-1.30110692,
-1.98237068
],
[
-0.23663439,
1.92763093,
-1.65172969
],
[
0.54802034,
2.63177055,
1.06006306
],
[
0.3952756,
0.77237346,
-1.6767587
],
[
-0.94372529,
0.53410171,
0.48676957
],
[
-1.49867865,
1.65595124,
0.2310203
],
[
0.79428828,
-1.33562105,
0.34461085
],
[
-0.42106385,
0.19184238,
-1.61210849
],
[
-0.82019613,
2.06058714,
1.57496922
],
[
1.17714241,
0.286137,
-0.73970908
],
[
-0.09508988,
-0.91854161,
-0.79606179
],
[
0.11790965,
-1.68626781,
-0.61316764
],
[
-2.67370028,
-0.31522048,
-0.92855981
],
[
-1.34510799,
0.04225963,
-2.24964685
],
[
0.92488815,
2.58817428,
0.94265482
],
[
1.01799971,
-1.02825763,
-2.16325032
],
[
0.47211238,
1.07410157,
-1.20943024
],
[
0.23303905,
0.15024861,
1.22019446
],
[
-0.09253385,
-0.75315634,
0.85583155
],
[
-0.78532993,
1.45419478,
-1.35720431
],
[
-1.8158851,
-0.54769013,
-1.13468907
],
[
-0.65727087,
-1.93328588,
-0.76655817
],
[
-0.82333289,
0.02637685,
0.34409944
],
[
1.42348722,
-0.92751013,
4.19206091
],
[
-0.9439952,
-1.55040901,
-1.08172777
],
[
-2.55936723,
1.48554602,
2.05471552
],
[
2.16398205,
-0.61002102,
0.17142704
],
[
0.52946709,
-1.30853366,
-1.24997504
],
[
0.96159263,
0.3416659,
0.90885594
],
[
-0.16999615,
-2.71240325,
1.29116252
],
[
-1.5757603,
1.90256762,
-0.20665501
],
[
0.40758779,
-1.37512532,
-0.55696019
],
[
0.61345861,
-1.72546504,
0.48067431
],
[
1.09874897,
0.69568807,
0.90738385
],
[
0.61197226,
0.09150549,
0.12817396
],
[
0.05318019,
0.48338039,
0.67242584
],
[
1.99999093,
-0.38971787,
1.11702898
],
[
-0.37533147,
0.00990796,
-0.67387157
],
[
1.93397908,
-0.39091726,
0.26177452
],
[
3.02034295,
-0.68655336,
0.78469438
],
[
-1.05847655,
-0.21461464,
0.01621861
],
[
0.35861455,
-1.68861605,
-0.22020087
],
[
-0.39320024,
-0.52868626,
-0.36373502
],
[
-0.06530742,
5.27541708,
1.87024391
],
[
1.0800047,
2.08522436,
1.62790014
],
[
-1.60963443,
0.25135562,
-1.23762414
],
[
-1.51047906,
-3.7931901,
-0.16420309
]
]
| null | []
| null | null | null | -340.881799 | null | 2.111882 | 5.597509 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:13:13 | 2453168659623322436145935134923885889526572592583186708813043353164682046370564037074268303981294799975653508023283217589526197787311383472260644248350243 | PO_2453168659623322436145935 | null | null | null | [
"sait_semiconductors__SiN__Testset_2493",
"sait_semiconductors__SiN_raw__SiN_compound__78_600"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:53 | 10192412999112154608106945482037322077261316416636148203779382189886012242015664587146511175470975207240804392014745138709682999633718515269793125515488782 | CO_1019241299911215460810694 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N75Si74 | N75Si74 | A75B74 | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5033557046979866,
0.4966442953020134
]
| 2 | 149 | [
[
43.75222125,
0,
0
],
[
0,
43.80520393,
0
],
[
0,
0,
44.0012138
]
]
| [
[
17.17027221,
19.16261931,
20.07284728
],
[
15.45337336,
24.5172588,
24.98738861
],
[
22.01180726,
15.18112753,
25.08597465
],
[
23.7369311,
23.13522214,
23.27426163
],
[
16.04459888,
21.37626711,
22.06261429
],
[
24.58169461,
20.2812106,
22.08346955
],
[
24.43057312,
28.14623478,
21.71161485
],
[
18.61924034,
19.24263477,
24.27324495
],
[
19.39710102,
27.23483509,
24.36525853
],
[
27.07133338,
19.25455286,
24.48262165
],
[
17.87944147,
20.13377192,
17.16692308
],
[
17.42524441,
20.36400288,
26.54363014
],
[
25.94936542,
19.74791466,
17.70469095
],
[
25.74353003,
20.60232509,
26.85880732
],
[
22.10043001,
22.81011262,
18.06637389
],
[
21.90097851,
22.81766595,
25.76526275
],
[
21.61150332,
17.78525141,
17.81850713
],
[
20.94556869,
18.46574948,
25.61738259
],
[
21.92066964,
25.42591103,
17.20958974
],
[
21.30981119,
16.73766879,
22.62304543
],
[
21.50147261,
27.1212044,
26.35893373
],
[
23.41728874,
17.64423238,
24.42950954
],
[
23.71361729,
23.93196609,
15.59267845
],
[
22.16992648,
25.32281767,
24.40835508
],
[
16.87358271,
16.99771269,
24.19531968
],
[
18.01537043,
24.81699504,
24.75853522
],
[
25.83501243,
16.48275974,
24.25620372
],
[
22.05914936,
24.90019995,
21.68371104
],
[
26.03942324,
24.46663094,
24.30028106
],
[
21.780162,
19.46284529,
23.20643332
],
[
21.87974818,
27.75411994,
23.13817248
],
[
24.28348603,
16.65099888,
18.16752344
],
[
23.23983192,
16.87143806,
27.06837938
],
[
23.78708296,
24.86714849,
19.18208803
],
[
22.72057093,
24.77883851,
27.48272121
],
[
18.62235025,
17.16063651,
22.45366628
],
[
19.23242991,
25.44425183,
22.06099285
],
[
28.47435205,
24.59134567,
22.6880779
],
[
21.68718722,
22.02519565,
22.06006574
],
[
19.14963539,
22.76520309,
16.59963919
],
[
17.23166796,
22.06195347,
24.68691136
],
[
25.98453914,
21.71752542,
24.34598996
],
[
15.00232646,
23.62752868,
20.35500595
],
[
15.72401979,
26.26519245,
19.38916698
],
[
23.82402208,
22.39932932,
20.43393224
],
[
23.11514247,
21.71012847,
28.15069923
],
[
16.58368881,
21.64331502,
18.47702974
],
[
16.97980348,
23.92559549,
27.2143072
],
[
25.00271436,
22.71013075,
17.64857093
],
[
24.72552435,
23.29809252,
26.48566998
],
[
23.53485184,
19.20274663,
19.01896321
],
[
22.94491789,
19.54122725,
26.85092978
],
[
23.19695387,
27.94019087,
18.60068195
],
[
25.79872215,
18.10841247,
20.17407383
],
[
16.91513026,
23.82353901,
22.42840122
],
[
26.41892913,
22.45760339,
21.98844276
],
[
19.44973363,
21.61866627,
19.03875056
],
[
19.10767176,
22.35151375,
27.25268946
],
[
27.81450249,
22.18642858,
18.04253007
],
[
16.77154816,
17.54242646,
25.39129159
],
[
17.58171329,
25.44683765,
17.42093681
],
[
16.60861839,
26.70972153,
26.74528814
],
[
27.42259153,
16.12722137,
18.71594621
],
[
25.84784495,
25.76934032,
20.97164864
],
[
25.47312162,
17.88934177,
26.58627392
],
[
25.1612641,
25.919703,
17.33132482
],
[
24.20507155,
26.37828215,
25.80428831
],
[
21.04620274,
20.67315942,
16.55287382
],
[
19.85562123,
21.31111169,
24.41735069
],
[
19.11319198,
16.74464214,
19.64525273
],
[
20.06348673,
24.47592553,
19.4320488
],
[
19.75276326,
25.14448887,
27.68201679
],
[
21.01382085,
18.34241681,
20.23967568
],
[
20.67593469,
19.44403314,
28.1792503
],
[
20.80010875,
26.77157798,
19.70958162
],
[
20.16479762,
17.85003712,
18.79579873
],
[
17.57962456,
21.90069381,
26.43044714
],
[
26.33348892,
21.36724937,
17.83353223
],
[
25.57915162,
22.0375969,
25.87989911
],
[
21.14144433,
21.29256719,
18.39774527
],
[
20.32080141,
21.83652138,
26.17534966
],
[
20.46486479,
22.40996873,
15.80935407
],
[
22.28412546,
15.32543764,
26.78971705
],
[
22.31840358,
23.77150719,
16.44131842
],
[
20.54345822,
22.58937951,
23.30388897
],
[
22.08491985,
23.69771557,
24.28455458
],
[
22.67944122,
20.47547923,
21.99132176
],
[
22.73035612,
28.23592418,
21.79361199
],
[
18.1070099,
21.00852286,
23.73816731
],
[
18.48068187,
29.00777669,
24.86219416
],
[
27.36180963,
20.76634097,
23.67132639
],
[
16.77109926,
23.82256828,
24.17004407
],
[
25.4808942,
23.04150003,
23.38804921
],
[
16.04603089,
23.04669358,
19.09096944
],
[
23.66086436,
23.172899,
18.88064847
],
[
22.98978754,
23.21126272,
27.228821
],
[
17.61294713,
18.37244527,
23.16008244
],
[
19.10680678,
25.71066807,
23.81914055
],
[
26.46435269,
17.77493879,
23.57381046
],
[
29.61072324,
21.66779381,
22.36709873
],
[
26.89769044,
25.36555227,
23.11420678
],
[
21.0632893,
18.91095798,
16.49392011
],
[
20.4906856,
19.54159346,
24.29414333
],
[
20.87290063,
28.11236635,
24.77124893
],
[
23.12123846,
17.71920543,
18.37320536
],
[
22.57973603,
18.1211024,
26.01395893
],
[
23.30773537,
26.20859569,
18.00244013
],
[
22.69791253,
25.946489,
26.36689839
],
[
20.08538384,
17.26214324,
21.21890114
],
[
16.56779319,
25.15148982,
26.07026156
],
[
24.65775085,
16.8832475,
25.39059725
],
[
24.85049994,
24.33000777,
16.69293188
],
[
24.92149886,
24.84070197,
25.71768556
],
[
21.30078379,
15.13409914,
23.51279133
],
[
22.92212736,
23.30281209,
21.75052248
],
[
19.84195173,
18.63103002,
26.98838649
],
[
20.54068739,
25.56697298,
20.97724647
],
[
19.11677091,
23.04846506,
19.94842241
],
[
18.78049615,
23.95746816,
27.44091345
],
[
20.57206561,
25.81677522,
18.17685214
],
[
27.23992731,
23.28380501,
19.23575147
],
[
16.39659206,
19.89187083,
18.24938858
],
[
25.28073041,
19.3461583,
19.06323855
],
[
24.350591,
20.10290064,
28.04654088
],
[
20.24963361,
26.63001621,
27.22523666
],
[
15.81791906,
22.87531141,
21.56366605
],
[
25.32170437,
21.38244233,
20.92468262
],
[
17.86046044,
15.70876253,
23.4101871
],
[
18.61837055,
23.71969176,
22.01238602
],
[
28.0775614,
23.32054882,
21.60941719
],
[
18.51261836,
18.57078823,
16.9521602
],
[
17.48966562,
18.74373906,
26.27366333
],
[
18.5665456,
26.72261471,
17.12952865
],
[
18.08301137,
27.67081559,
26.75043585
],
[
26.13570919,
19.23230682,
25.96369678
],
[
22.07796281,
19.80854062,
19.91288923
],
[
21.75450964,
20.58894698,
27.65428854
],
[
21.98017485,
28.01648157,
19.63667293
],
[
22.59751212,
17.96912025,
22.93683789
],
[
22.81337246,
26.03968414,
22.96223627
],
[
17.02096032,
20.02368244,
21.68052887
],
[
15.92553377,
25.8431499,
20.92441465
],
[
24.93391793,
18.54721095,
21.7665354
],
[
25.05959662,
26.71561815,
22.23415082
],
[
17.64989982,
17.76817702,
19.3352831
],
[
16.17309478,
25.09916407,
18.29479607
],
[
25.88008071,
16.5949913,
18.9722414
],
[
25.64713208,
25.28164647,
19.20425628
],
[
18.301016,
21.61805475,
17.65577481
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2055248543914606256101784431715848642264690898896901222235579292245672385838977976056859915693555215205182259208615382763077231782016548317704197063027831 | 1 | VASP | DFT-PBE | null | [
[
-0.61686308,
2.47148453,
1.90882382
],
[
0.65193457,
-0.44250378,
-1.03799794
],
[
-0.16782413,
0.67444431,
-0.29133054
],
[
-0.03065805,
0.89581667,
-0.07151465
],
[
-0.26388062,
-3.12416606,
-0.92134022
],
[
-1.39224891,
-0.42199422,
-0.23065809
],
[
-2.24609466,
1.96795335,
-0.51895262
],
[
0.33601908,
1.02341449,
-0.35680933
],
[
0.05814532,
1.51616886,
0.95017559
],
[
-0.58281587,
-0.73226165,
0.22147779
],
[
-0.84558502,
-2.43658076,
-0.80164919
],
[
-1.43714325,
-5.12278189,
1.81402671
],
[
2.02950715,
2.34889133,
-3.05424468
],
[
0.06454708,
2.2379983,
-0.75567214
],
[
1.30711615,
-0.66170296,
-0.00467739
],
[
-0.84434814,
-0.28654085,
0.70547734
],
[
-2.58122361,
-0.23175998,
-2.07462258
],
[
-2.303304,
0.47356869,
-1.36190688
],
[
0.54836546,
0.49368881,
-0.54167495
],
[
0.56432692,
0.30465563,
-1.21778094
],
[
1.2697107,
2.24093773,
-2.01650441
],
[
-0.95492334,
0.87863864,
1.85770814
],
[
0.07130449,
0.32813349,
-0.81223666
],
[
-0.09413937,
1.86421861,
1.23913394
],
[
0.50591358,
1.66080028,
-1.04062059
],
[
2.2155843,
1.17183665,
-0.84943497
],
[
-0.12797724,
-1.84710673,
0.17286572
],
[
-0.03210531,
0.40234557,
0.36059352
],
[
-1.27300099,
-0.7731959,
1.38523376
],
[
0.73119114,
1.25997817,
-1.36179079
],
[
-0.48056647,
-0.94679356,
1.21932815
],
[
2.60039231,
-1.43522957,
0.71187877
],
[
-0.50395812,
-1.94899782,
-2.13475402
],
[
0.720728,
0.64743621,
-0.64149163
],
[
-0.47928323,
0.4803907,
1.66191722
],
[
0.81381085,
-0.99401994,
-1.82082974
],
[
-0.72935431,
-0.30932221,
1.79699072
],
[
-2.52792422,
0.55127125,
-0.04774129
],
[
0.29919386,
-0.77539115,
-0.31185858
],
[
-3.43564285,
-0.30959651,
1.35657291
],
[
-0.70732498,
2.85742648,
0.89710293
],
[
1.101376,
-0.60420168,
-0.05429858
],
[
0.22985345,
-0.83177224,
-0.35111692
],
[
-0.18377077,
0.62465177,
-1.18594129
],
[
0.41548538,
0.55551001,
0.84826551
],
[
-1.05857998,
-0.09061543,
0.02188472
],
[
1.18224619,
0.18952271,
-0.57854769
],
[
3.39805183,
-2.52074824,
0.51953705
],
[
0.68537057,
0.50990669,
0.8972394
],
[
-0.4442944,
1.24372664,
-0.1954061
],
[
-1.16033672,
1.46556373,
1.06024985
],
[
2.20623376,
1.68997362,
1.15594268
],
[
1.02917319,
-2.73644936,
-2.44921166
],
[
-0.73943094,
0.26842037,
0.95128493
],
[
0.99037869,
0.59058034,
0.35471417
],
[
-1.1753154,
0.35641602,
-0.50552679
],
[
0.32517349,
0.15123745,
-0.31169704
],
[
0.17625075,
-0.86254158,
-1.56811909
],
[
-1.32465575,
0.11070253,
0.8627796
],
[
-1.10033134,
-0.00917659,
2.46518449
],
[
-0.65554307,
-0.0861621,
0.2355295
],
[
2.91268108,
1.68099096,
-0.4380297
],
[
-0.10468396,
-0.34504002,
0.06140828
],
[
0.14790206,
-0.26496697,
-1.05713876
],
[
0.02415411,
-0.2367617,
-0.44381466
],
[
-0.45745753,
-0.5582435,
0.58894177
],
[
2.85077796,
-1.42112936,
-0.29260181
],
[
-0.17509935,
0.66100107,
1.88275128
],
[
1.94563512,
0.55041666,
0.35533776
],
[
0.83454318,
0.23274119,
1.85852394
],
[
-0.55995267,
0.01986265,
1.94561391
],
[
1.98009991,
1.42716411,
0.60967151
],
[
-0.04694345,
1.41892976,
0.52186275
],
[
-2.46098558,
-1.0331089,
0.82465548
],
[
0.48146214,
1.30278016,
0.02032921
],
[
-0.30696805,
0.89133787,
-1.2599003
],
[
-1.81344994,
4.947736,
-0.44146862
],
[
-0.76074102,
1.11263799,
-0.32896861
],
[
0.12721388,
-3.07277837,
3.04427601
],
[
-0.02294161,
1.46917178,
-2.01250238
],
[
4.73368569,
-0.05593428,
-0.23441493
],
[
2.26641524,
-2.15035487,
0.05432584
],
[
0.10432081,
0.22962438,
-1.16998723
],
[
-1.75823518,
0.19346961,
1.88363191
],
[
-1.87535616,
-0.95575853,
-2.37366747
],
[
1.83657989,
-1.23105556,
1.99579026
],
[
-0.93473482,
1.09241804,
0.64267927
],
[
2.76344689,
1.66652456,
0.07511401
],
[
1.76451667,
-1.17419609,
-0.6566461
],
[
0.80882426,
-0.23795816,
-0.96241231
],
[
0.37225276,
1.17976219,
-0.8996406
],
[
-1.51972624,
-2.19225934,
0.2913112
],
[
-0.63269598,
0.55433447,
-1.04210731
],
[
-0.89351368,
1.58671782,
0.49567861
],
[
-0.4941863,
-0.71838633,
-0.71243606
],
[
-0.07391814,
-2.46306773,
-0.71952735
],
[
0.593177,
-2.04733451,
0.31870389
],
[
-0.75804347,
-0.2277027,
0.04989161
],
[
0.00738583,
1.27975136,
-1.28094164
],
[
-0.57692207,
-0.48463018,
0.78457372
],
[
1.7841037,
1.27700618,
-1.39502689
],
[
-1.26520033,
0.4728194,
-1.22737565
],
[
-2.16785786,
-0.71700596,
1.27144033
],
[
0.22632439,
-0.56225793,
-0.82046846
],
[
2.57855571,
-0.69655693,
0.4752031
],
[
1.03425159,
-0.17008143,
-0.08738315
],
[
2.03380379,
0.25287447,
0.57857275
],
[
0.64109948,
-0.72414611,
-2.23882088
],
[
-1.29651341,
-1.62900093,
2.89454869
],
[
-0.56634992,
0.91517545,
1.12088356
],
[
0.27043945,
1.37380568,
1.41140701
],
[
0.38228057,
-1.10912403,
1.24945408
],
[
0.74166601,
2.09271113,
-1.95834411
],
[
-0.25481289,
0.20607328,
1.01131567
],
[
-0.77296951,
-0.79810249,
-0.93468932
],
[
0.36478349,
0.36587727,
1.41831485
],
[
1.09168208,
-2.56412441,
-3.23129445
],
[
1.42174035,
1.88418227,
-2.83478605
],
[
-4.86208005,
0.77560328,
0.05484871
],
[
-2.02704004,
-2.26181987,
2.28133531
],
[
0.84646273,
0.78283764,
-0.16950031
],
[
-0.42425881,
-0.5384609,
-0.10680233
],
[
-1.40591434,
-0.41015276,
3.55668088
],
[
-1.83273309,
0.18054217,
-1.1498135
],
[
-4.44858446,
-0.65696335,
1.71076708
],
[
0.03373704,
-0.8781068,
0.64539187
],
[
-0.11427288,
1.41149839,
-0.52626904
],
[
0.93384977,
0.69157138,
-0.7066171
],
[
0.50022926,
-0.46652655,
1.28077883
],
[
-0.80635266,
-0.60529977,
-0.33076229
],
[
0.92596922,
-1.24491712,
-0.01184599
],
[
1.94461439,
0.55853253,
-1.20773714
],
[
-0.02793535,
0.09330786,
-0.43549566
],
[
-2.07622286,
-1.78337649,
0.11882992
],
[
0.25319554,
-0.9522334,
0.33601557
],
[
0.82055521,
-1.45086196,
-0.0263153
],
[
1.62695379,
-0.35168991,
-1.82109429
],
[
-0.83812154,
-0.36253029,
1.52197704
],
[
0.98823487,
-2.69011463,
0.50945968
],
[
-0.23611711,
-0.64505494,
1.23636699
],
[
-0.61638502,
0.91275759,
-0.76104081
],
[
-0.87645232,
0.48479023,
1.15984927
],
[
0.1999071,
-0.97901473,
-0.58766502
],
[
0.83629198,
-1.86067212,
-0.83067493
],
[
0.87140674,
-1.63742699,
-1.59529464
],
[
1.6687701,
1.46191746,
-1.40373267
],
[
-2.17213196,
1.47187196,
-0.14542182
],
[
-1.15243239,
-0.29071714,
2.05716182
],
[
0.85932549,
2.79267058,
0.50832955
]
]
| null | []
| null | null | null | -1,020.158565 | null | 2.094412 | 5.621296 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:12:24 | 535871419156580598191168553241066629591342729961920502236618914701110832323068754491898724432275661146633142263596988679692323846833825548327499647794749 | PO_5358714191565805981911685 | null | null | null | [
"sait_semiconductors__SiN__Testset_2573",
"sait_semiconductors__SiN_raw__SiN_compound__90_81"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:09 | 10193986025460618102441007201650409319694177454900678114503037413621499405697232674054497132046918198502665353110428585870334058084015890632812962209654382 | CO_1019398602546061810244100 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
0.99823621,
2.48635608,
8.24658942
],
[
3.1663721,
2.55069287,
1.93357139
],
[
2.2263877,
7.63711636,
2.19750737
],
[
3.98295002,
7.09831682,
7.71245956
],
[
4.62649406,
6.02869087,
2.51379894
],
[
3.62063739,
7.12157008,
4.5359811
],
[
6.65350534,
4.21122032,
6.04529521
],
[
4.72225366,
0.95675493,
0.30141216
],
[
2.37605771,
5.59394586,
0.77811468
],
[
4.70767841,
0.50140628,
6.03931386
],
[
3.16661056,
4.19237314,
6.34796971
],
[
6.4568543,
0.37810147,
4.226495
],
[
5.02448721,
4.24704222,
8.36282321
],
[
7.34898208,
1.0736688,
7.31638684
],
[
6.22300542,
2.90092067,
3.68678791
],
[
7.3888032,
5.96683862,
3.37222886
],
[
0.55614439,
7.91521152,
8.47073156
],
[
7.59033689,
1.02697719,
1.52561983
],
[
0.78004304,
5.46987821,
6.4141314
],
[
7.01419804,
7.05280616,
6.58403109
],
[
2.28486015,
4.76667141,
3.72024979
],
[
0.61156565,
8.5061466,
5.08422446
],
[
7.71394697,
5.48631049,
0.25291099
],
[
0.2680321,
3.27278563,
5.17020522
],
[
6.91876527,
2.75437301,
1.78973316
],
[
3.31037396,
7.84280787,
5.99721369
],
[
7.85610126,
5.71789412,
1.85013525
],
[
5.83582062,
5.8359845,
5.88350909
],
[
8.49014189,
0.99540822,
8.48785747
],
[
0.39731212,
3.63692896,
6.97968296
],
[
1.82572917,
4.24799511,
1.78696526
],
[
3.76103624,
2.6515665,
6.01747038
],
[
7.63753958,
8.47101058,
5.59985094
],
[
1.62996463,
4.57018655,
5.1842525
],
[
6.82311212,
4.02213153,
8.1961137
],
[
7.37957788,
3.89019056,
4.48968015
],
[
2.05079897,
0.95260657,
4.67214372
],
[
4.561116,
1.62890751,
4.44564233
],
[
3.05885834,
6.2412129,
3.22535564
],
[
2.19569892,
7.31131151,
0.40829893
],
[
3.6076854,
5.18011275,
8.03487625
],
[
8.42174112,
6.60177896,
7.56201469
],
[
2.9068139,
1.14086903,
7.87549566
],
[
5.70824029,
0.33202799,
7.85182975
],
[
5.87685796,
6.82516456,
3.87268404
],
[
8.12090362,
8.5028821,
2.6786486
],
[
4.80618376,
2.85846094,
1.00868883
],
[
2.36857633,
0.84799059,
2.38841049
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11517558097831232734414467232470542622602553776144567532057773395408253237820755473825044830815587031784259720463029196510828544488192854052061198124996591 | 1 | VASP | DFT-PBE | null | [
[
0.32076635,
-0.81016878,
-1.05278611
],
[
-0.15928769,
1.46536529,
-1.4035576
],
[
1.04055557,
0.01356242,
-1.19633994
],
[
-2.73958295,
-3.04227,
-0.6862748
],
[
1.97775927,
1.04299012,
1.87044634
],
[
-0.80846647,
0.42773188,
1.20194054
],
[
-2.38494146,
2.7836715,
1.30407849
],
[
-4.9618396,
5.16867235,
4.46721761
],
[
1.24350796,
-2.71583077,
-2.02929395
],
[
0.03881676,
-0.03669941,
1.39226008
],
[
-1.79769387,
2.54948991,
0.82847387
],
[
1.24400468,
-3.57554441,
-0.69041026
],
[
-0.14333854,
-1.32636985,
1.37124444
],
[
-3.89216475,
-1.70178501,
-2.56253525
],
[
1.35870905,
0.31008886,
-2.23071919
],
[
-0.75977017,
-1.34075294,
2.91947048
],
[
1.97549495,
-2.90765653,
-0.89819398
],
[
-0.26707471,
3.53201268,
-1.83367813
],
[
-0.29515641,
-0.09885187,
2.47530745
],
[
0.22322115,
0.38432756,
0.17009612
],
[
0.01543625,
1.39365961,
-4.42950964
],
[
3.75454429,
0.77116535,
-1.74217196
],
[
-0.77640432,
0.89956254,
-3.10782417
],
[
4.44194565,
0.10916469,
0.92863874
],
[
-0.63697287,
-0.96806526,
2.84935723
],
[
2.97571227,
0.79030637,
2.3414659
],
[
2.34483397,
-0.70924116,
1.11616547
],
[
1.9966862,
-0.97298299,
1.20672759
],
[
0.91370654,
2.46667122,
1.20628664
],
[
-1.61218733,
-0.92655374,
0.93949133
],
[
-0.87650797,
-1.4265092,
2.00266782
],
[
-2.65189196,
0.45289383,
4.29625392
],
[
-4.81859528,
1.55141485,
1.68339425
],
[
0.52526206,
-0.37758823,
2.24857014
],
[
0.13899075,
0.57660862,
-1.28217317
],
[
-3.18323984,
-0.08552166,
-0.00157507
],
[
-2.0878439,
-0.34241086,
1.01525085
],
[
4.76816032,
-3.13602917,
-3.42889256
],
[
2.10671261,
1.51153511,
-0.85106194
],
[
1.42656826,
1.4844768,
1.59085775
],
[
0.68933549,
1.54504892,
-2.48797196
],
[
-1.28550528,
-2.04685378,
-1.50679523
],
[
1.26320352,
1.49208749,
0.05470268
],
[
4.08138872,
-1.63312803,
-8.35751445
],
[
-2.8094244,
-0.07834334,
-3.25463157
],
[
-0.50605952,
-1.21241052,
2.59010346
],
[
-2.36171435,
-2.81620897,
0.30685305
],
[
0.93851931,
1.56289102,
0.65209918
]
]
| null | []
| null | null | null | -324.548753 | null | 3.32509 | 9.44314 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:21:51 | 12730903060471848445921946704870349024669668688229623122967073886489665452217821743473096923066435783176846915874314255101826367910985413723935374043689368 | PO_1273090306047184844592194 | null | null | null | [
"sait_semiconductors__SiN__Testset_115",
"sait_semiconductors__SiN_raw__SiN_compound__1_834"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:03 | 10236550198696832171725866567308910918265069186862988093212705137476310752998043345501880086084775822248070814669371406385357877605292318856212671566748527 | CO_1023655019869683217172586 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N16Si12 | N4Si3 | A4B3 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5714285714285714,
0.42857142857142855
]
| 2 | 28 | [
[
7.660308,
0,
0
],
[
-3.830154,
6.634021,
0
],
[
0,
0,
5.85017
]
]
| [
[
-1.35197013,
5.49964056,
2.17433614
],
[
-1.38331772,
5.51816089,
5.12544439
],
[
2.24040423,
1.60536475,
0.74746072
],
[
2.24269941,
1.54356274,
3.64646121
],
[
4.06344221,
3.91420315,
0.68011924
],
[
4.04461685,
3.89298264,
3.63549975
],
[
-0.26557012,
2.66579569,
2.20376419
],
[
-0.23154487,
2.69273818,
5.17022873
],
[
1.62529509,
5.07476966,
2.19427439
],
[
1.57768,
5.11707693,
5.10607658
],
[
5.18578829,
1.16587413,
0.73562471
],
[
5.22887829,
1.16861915,
3.65541753
],
[
0.00275457,
4.41163883,
2.18390222
],
[
-0.00358491,
4.41247279,
5.14545103
],
[
3.85751011,
2.18912039,
0.71014857
],
[
3.88642379,
2.18942383,
3.68291239
],
[
4.86352649,
4.45175807,
2.16733512
],
[
4.92821227,
4.5001303,
5.10775815
],
[
-1.43450233,
6.48365183,
0.72283688
],
[
-1.49063986,
6.43290084,
3.64653089
],
[
2.50605226,
4.59976115,
0.70979504
],
[
2.49564466,
4.6585269,
3.65961403
],
[
1.3573353,
1.92834518,
2.22016175
],
[
1.34527671,
1.99772583,
5.0815928
],
[
-1.08151859,
2.17171577,
0.76754225
],
[
-1.01385329,
2.13239957,
3.68422231
],
[
5.24608801,
0.2359631,
2.21086852
],
[
5.18557828,
0.16698488,
5.15346881
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 881169866172454885202191504759771389361757917687994588298171854356402188987041254205680773967471448414761679258693471907866307653029970655597267128290783 | 1 | VASP | DFT-PBE | null | [
[
-1.33020047,
-0.22879631,
0.08068771
],
[
0.59207864,
0.1001774,
-0.18133557
],
[
-1.07868937,
-1.06762476,
-0.84878182
],
[
-0.4661726,
-0.53192156,
0.60713266
],
[
1.55365259,
1.01365118,
0.60603492
],
[
1.69985163,
1.9833094,
0.16987025
],
[
0.95260971,
0.28362883,
0.68693793
],
[
-0.25168923,
0.01168647,
-0.87273399
],
[
0.36758861,
0.5172192,
-0.43174728
],
[
1.06582715,
-1.41907012,
0.51277482
],
[
0.67869362,
-1.51915512,
0.18489945
],
[
0.62682818,
-1.38101258,
0.87223245
],
[
0.39534801,
-0.17507819,
0.10344151
],
[
-0.16227668,
0.44101794,
-0.12992984
],
[
-1.08669736,
1.26837608,
0.03178369
],
[
-1.89890101,
0.40441293,
-0.15634133
],
[
0.10397302,
-0.46273422,
0.04642729
],
[
-2.27391266,
-2.04583089,
-0.34583005
],
[
0.38265476,
-0.1820148,
0.24949155
],
[
0.91336631,
0.27054153,
-0.03155658
],
[
-2.07917544,
0.90063017,
0.09218262
],
[
-1.05566964,
0.10739656,
-0.00497264
],
[
-0.16063513,
1.08442956,
-0.85850333
],
[
1.26385339,
-0.16153833,
1.28667936
],
[
0.86492016,
0.40594954,
-0.71045086
],
[
0.16028017,
0.6350902,
0.2660882
],
[
-0.05302398,
-1.60649565,
-0.43169279
],
[
0.27765305,
1.3529656,
-0.7938168
]
]
| null | []
| null | null | null | -228.242591 | null | 1.378996 | 3.078263 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:33:44 | 3569350493884484113311073753401265322807229805974536251380941758084829893954756406680140502020969228263904229611661325389461434499070451865458922717505575 | PO_3569350493884484113311073 | null | null | null | [
"sait_semiconductors__SiN__Testset_1864",
"sait_semiconductors__SiN_raw__SiN_compound__49_1884"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:58 | 10307856029112319748101470372477664243382350485295413582134666964641085045991268529868455777502513478786455933357905946599223761462975491001105895767654382 | CO_1030785602911231974810147 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
Si32 | Si | A | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"Si"
]
| [
1
]
| 1 | 32 | [
[
7.254,
0,
0
],
[
0,
7.254,
0
],
[
0,
0,
7.254
]
]
| [
[
7.08922742,
6.88399355,
7.11493988
],
[
1.39155201,
0.35931274,
4.35174039
],
[
6.96658898,
4.74962599,
0.3153036
],
[
6.72687191,
3.78189865,
3.19656324
],
[
4.65762736,
0.58642373,
6.3564863
],
[
3.61112955,
0.35754494,
3.31309613
],
[
3.91507477,
2.99462,
6.84665105
],
[
4.03418653,
3.72712283,
3.99670874
],
[
1.51164858,
1.95311999,
7.16285371
],
[
2.11734598,
2.43830958,
3.15059573
],
[
2.16862813,
4.31989541,
7.25209401
],
[
2.17278605,
4.83394569,
3.19660074
],
[
6.90166321,
1.94606779,
0.91282479
],
[
5.24472426,
1.96363401,
3.93601024
],
[
4.66385999,
5.82631552,
0.14837491
],
[
5.10643807,
5.46968625,
2.91919777
],
[
1.24524289,
0.35812526,
1.50570291
],
[
1.9506484,
6.89990694,
6.62506558
],
[
1.00633059,
3.41145254,
1.72855414
],
[
1.29891169,
3.35678821,
5.30531047
],
[
5.40276701,
0.20066922,
1.76137239
],
[
5.6771167,
6.35910347,
4.91225378
],
[
5.04915504,
3.738393,
1.54969414
],
[
6.03518343,
3.73094228,
6.07660841
],
[
0.05797658,
1.52742277,
3.30151853
],
[
6.87293128,
1.25517616,
5.53515926
],
[
0.19609107,
5.85825438,
2.61408336
],
[
0.40948068,
5.34298433,
4.84241611
],
[
3.64275163,
1.35622634,
1.11946934
],
[
2.94212266,
1.67170802,
5.22597681
],
[
2.82996515,
6.20380868,
1.53151011
],
[
3.16797232,
5.34752164,
5.51326335
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5670465687086336294733351679942016617412560809255372988914014156071099061555660775031941375645289661759729823197374305359732733211855362273698185384290820 | 1 | VASP | DFT-PBE | null | [
[
-2.73182731,
0.10063321,
0.10120199
],
[
1.88905953,
-4.34692559,
0.41998754
],
[
1.56820851,
1.13338816,
3.00497655
],
[
-1.78307887,
-0.57271239,
2.57496936
],
[
-0.0030162,
1.0971448,
-0.35749404
],
[
-0.15733696,
-0.86609389,
0.86449587
],
[
1.56934491,
0.59480137,
-0.49333322
],
[
-0.53810505,
0.93848125,
0.72184455
],
[
2.71037839,
0.65319655,
-1.80534641
],
[
4.06611497,
-1.3364165,
1.66977101
],
[
-0.60760039,
1.36576582,
1.28746455
],
[
0.93068772,
0.33064735,
1.09726114
],
[
-5.55664479,
-0.57160909,
-0.19530631
],
[
-0.16423513,
-1.70571248,
0.33145123
],
[
0.51506595,
-1.62109542,
-0.07966319
],
[
-1.15908996,
1.61797733,
0.0324668
],
[
-0.68281014,
1.07747122,
2.10293728
],
[
2.08450159,
0.03811006,
-1.17317039
],
[
0.64754647,
2.62426264,
-2.60978027
],
[
-0.877042,
-0.51290944,
-0.66285138
],
[
2.37680902,
0.28374384,
0.27738554
],
[
-1.08567909,
0.09096568,
0.48964761
],
[
-0.85380579,
-2.07088713,
-1.1885567
],
[
-2.05605714,
-2.65855107,
-3.86636003
],
[
-2.29428168,
0.40814508,
-3.10426124
],
[
-1.0555035,
1.72113318,
1.3998575
],
[
-0.57091502,
1.87068654,
-1.25450213
],
[
0.78831473,
0.94244033,
1.18964775
],
[
-1.54578991,
1.21231787,
0.91147666
],
[
1.3813085,
0.03015585,
0.46786907
],
[
1.8920684,
-2.08143421,
-0.26840195
],
[
1.30338019,
0.21290378,
-1.88559688
]
]
| null | []
| null | null | null | -140.146588 | null | 2.571617 | 5.589381 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:10:56 | 2429827551383156732315851441081349054139826810540920491303967774880639197898640888184072875045367112922131968589607837867675039036912132839486561867922395 | PO_2429827551383156732315851 | null | null | null | [
"sait_semiconductors__SiN__Testset_2679",
"sait_semiconductors__SiN_raw__Si_Only__98_81"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:56 | 10337769719303381422682477158038215801192293749473054639932455236180642062450966775311935830958008201461029864456323069842885206042171056070295051506204060 | CO_1033776971930338142268247 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
4.91828265,
3.62394084,
3.52057875
],
[
4.24134713,
1.53098212,
1.60856611
],
[
6.7587836,
3.76485904,
5.84681654
],
[
0.05427739,
6.38071477,
0.9539589
],
[
2.94615265,
5.03270296,
7.13892072
],
[
2.59656658,
5.12841108,
4.34207869
],
[
1.93081644,
2.29486526,
8.40306558
],
[
5.09661047,
6.13342574,
4.88425335
],
[
2.63485069,
2.40248794,
5.6930188
],
[
0.4689174,
0.82880652,
5.03683666
],
[
2.96424807,
7.16100018,
0.76447894
],
[
7.71947749,
4.72929153,
3.50178663
],
[
8.41241166,
3.36762907,
1.5294082
],
[
5.75652244,
7.82782611,
2.25717542
],
[
2.380695,
2.48966064,
3.11180879
],
[
4.58271685,
0.66727045,
4.3967516
],
[
7.33386882,
1.79588164,
7.98791781
],
[
0.77503375,
7.58735524,
7.45105336
],
[
5.06252936,
1.49360557,
6.93463055
],
[
6.87752765,
1.70820595,
2.96853645
],
[
3.21701665,
4.34060816,
1.50706139
],
[
3.10357642,
7.7891135,
6.14867332
],
[
0.49525865,
6.93849085,
4.71231732
],
[
0.35116893,
0.48689231,
1.16110851
],
[
7.7460745,
6.52484608,
7.8467914
],
[
6.2797208,
0.28280847,
7.64733317
],
[
6.10697216,
2.88219988,
7.19062571
],
[
4.61482682,
8.37569636,
0.98499148
],
[
7.31228613,
0.09649389,
2.17544086
],
[
6.053693,
5.0547612,
8.43213068
],
[
8.09026624,
2.90156582,
3.16569849
],
[
1.93124887,
3.4640322,
7.07969174
],
[
1.38999702,
2.16211892,
4.41735311
],
[
0.79939764,
5.2672517,
4.61772316
],
[
1.28220602,
7.64032777,
0.56498866
],
[
1.23471961,
8.00058864,
5.9155773
],
[
8.40254623,
4.32910873,
6.54172024
],
[
6.08707639,
4.6244705,
4.44967393
],
[
0.23970564,
2.07708696,
0.53045825
],
[
3.25157229,
4.09887232,
3.19459237
],
[
2.89605558,
2.58782858,
1.35549737
],
[
3.61952155,
5.54604024,
0.28229764
],
[
7.94556239,
8.08303439,
4.14028047
],
[
3.50043498,
6.13190211,
5.56249424
],
[
5.10076233,
1.9158928,
3.10834504
],
[
7.70224999,
4.98458402,
1.55565869
],
[
3.72738797,
0.94539706,
5.84670072
],
[
5.55025328,
7.7497462,
4.07191745
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9895306362264036893456636469212794916302569243548535661244922145712035356428343418092665846656997904004182883621888252129291381203672685047922321091084651 | 1 | VASP | DFT-PBE | null | [
[
0.92939737,
0.41123548,
1.2798327
],
[
0.55293866,
-1.02288194,
-0.68255683
],
[
0.62085371,
0.13353838,
-1.03935084
],
[
-0.56804211,
-0.71349814,
0.59983359
],
[
0.41993285,
-0.14606414,
0.11955472
],
[
-1.84569511,
1.895266,
0.72631701
],
[
-0.27369232,
0.63997991,
1.62758007
],
[
1.16966139,
0.26914261,
-1.03314832
],
[
-0.71853943,
-0.80477028,
1.119659
],
[
0.49673307,
-1.3046774,
-0.04580382
],
[
1.84206921,
1.22497763,
0.77883281
],
[
-0.9603459,
0.48325964,
-0.59948218
],
[
0.38659004,
1.27438047,
0.40968962
],
[
-1.19677206,
-0.50105004,
-0.138303
],
[
1.95744701,
1.91628766,
-2.9998324
],
[
0.67589076,
0.18339324,
-2.36635671
],
[
-0.53889481,
0.38328869,
-0.40779452
],
[
-1.54644609,
-0.79875508,
0.0873395
],
[
-0.44647171,
-0.51788814,
-0.36067481
],
[
-1.57436747,
-0.79274414,
-0.505869
],
[
-0.5813733,
-0.35347428,
-1.01361988
],
[
-1.53368768,
0.40520213,
-1.63692785
],
[
1.66234612,
-1.62412672,
0.64942817
],
[
-0.86893394,
0.02840505,
1.95801889
],
[
1.58384766,
0.68154839,
-1.11949603
],
[
-0.16580338,
1.04494907,
0.60631119
],
[
0.25956587,
-0.65603527,
1.26060424
],
[
-0.5646445,
0.02657018,
-0.04489319
],
[
2.26720287,
1.23113354,
-1.00061168
],
[
-2.16883931,
-0.29308988,
0.58685807
],
[
0.05909055,
0.91161077,
0.50922868
],
[
2.38022415,
-0.7523232,
-1.51681526
],
[
-0.94581905,
-0.27893235,
1.53398435
],
[
-1.01249761,
-0.13252226,
0.18437242
],
[
-0.54389081,
-1.0591553,
-0.36081124
],
[
1.25405944,
-0.15244978,
-0.04088362
],
[
-0.81652457,
1.42470774,
-0.57528874
],
[
-0.4812132,
-0.49537034,
0.409379
],
[
-0.59498964,
-1.3190131,
-3.04175927
],
[
0.67014969,
-1.07077156,
0.67448883
],
[
-0.6763952,
-0.37247952,
-0.15793853
],
[
-0.31064821,
-0.04903274,
-0.78181618
],
[
-0.21471219,
1.36667954,
1.67770509
],
[
-1.01340533,
-1.17979263,
1.88781638
],
[
0.32987966,
-0.90882245,
0.99895471
],
[
0.71016753,
0.0034793,
0.6285615
],
[
1.207991,
1.28159238,
0.47577676
],
[
0.72395458,
0.07941569,
0.68859376
]
]
| null | []
| null | null | null | -353.732694 | null | 1.650083 | 4.062358 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:33:52 | 2690708052672701424049477685208521092707034418143773865294954881286789054234512214278719642747972646449063762945627769187039559026848446198612515935962998 | PO_2690708052672701424049477 | null | null | null | [
"sait_semiconductors__SiN__Testset_1250",
"sait_semiconductors__SiN_raw__SiN_compound__21_4653"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:57 | 10406067756386821252717418791312948943081900467978520413191744820420428320004152898667189332896457038680521301423180164542864645840773892621171443824853477 | CO_1040606775638682125271741 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
Si16 | Si | A | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"Si"
]
| [
1
]
| 1 | 16 | [
[
6.2,
0,
0
],
[
0,
6.2,
0
],
[
0,
0,
6.2
]
]
| [
[
4.86981108,
4.0916776,
0.60348029
],
[
2.68862944,
3.6658758,
2.66812722
],
[
0.44773443,
5.59688843,
4.8326608
],
[
0.70388135,
2.55886766,
1.43881373
],
[
2.48511457,
3.25389361,
0.20434332
],
[
2.94021596,
0.96429369,
5.21280729
],
[
2.65555796,
5.13631994,
4.70163031
],
[
4.81522343,
2.34831721,
2.32186621
],
[
1.76945036,
1.10237655,
3.04937396
],
[
3.11231047,
1.04177149,
1.41365344
],
[
0.84603774,
5.02788833,
1.22127439
],
[
1.20923256,
2.9836389,
4.67331708
],
[
5.95047102,
0.76697218,
0.37465131
],
[
5.283067,
1.30191816,
4.13782966
],
[
4.96023715,
5.65720984,
2.18438189
],
[
4.86302549,
4.10209069,
4.36178897
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 953756531613755305646081605847303459392185953862899037472948603524005196372587714373289686110310786289816888131651343208837400790930904208933570600711827 | 1 | VASP | DFT-PBE | null | [
[
-0.53579821,
-1.34173293,
-1.30705435
],
[
-0.24953435,
0.62108199,
0.6476797
],
[
-0.67910808,
-0.1767001,
-0.63056803
],
[
-0.1586166,
0.17307253,
0.18617392
],
[
2.49263879,
0.83120563,
0.68793424
],
[
1.25208146,
3.20071721,
0.47220506
],
[
0.60580995,
-3.06279679,
-1.02456277
],
[
-1.47499237,
1.69780682,
-1.18109821
],
[
-2.18739376,
-0.48236659,
2.5543291
],
[
1.89048426,
-1.05398023,
-2.20757033
],
[
1.37329158,
0.04701132,
0.5712281
],
[
-1.50761482,
-0.74655393,
-2.17896136
],
[
-0.64969707,
0.61867262,
-0.35434003
],
[
0.28969882,
-0.80507604,
2.67705028
],
[
-0.80613886,
0.95405261,
1.37411945
],
[
0.34490231,
-0.47440022,
-0.28653094
]
]
| null | []
| null | null | null | -75.607939 | null | 2.07181 | 3.46919 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:25:33 | 6476646379485974825615995485164967447969957177648586290137342852982776589979865949984673520302530362960554129814127314603046049183282429534970338860419741 | PO_6476646379485974825615995 | null | null | null | [
"sait_semiconductors__SiN__Testset_2696",
"sait_semiconductors__SiN_raw__Si_Only__99_273"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:55 | 104085413973135131361883634039606187795096327152089779602724669133358781233295775531063858584777131021327097584372493081445688130956826258617594962409702 | CO_1040854139731351313618836 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N60Si45 | N4Si3 | A4B3 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5714285714285714,
0.42857142857142855
]
| 2 | 105 | [
[
38.09784081,
-0.40483596,
-0.22938625
],
[
0.91364321,
37.48234722,
0.24057698
],
[
0.07959336,
3.0995022,
38.62840353
]
]
| [
[
24.20379541,
23.68075095,
19.87717177
],
[
16.45653752,
16.69896981,
18.90283789
],
[
23.01370068,
19.52092307,
23.60878276
],
[
18.56774311,
20.08127272,
22.77356446
],
[
16.08021585,
24.68970925,
23.12372692
],
[
16.65349718,
22.14685716,
19.36735236
],
[
19.14912844,
23.46998502,
17.15694965
],
[
22.36109127,
17.90709064,
21.6198075
],
[
21.59391517,
22.71203505,
20.4631359
],
[
16.12717425,
17.0463551,
16.02836285
],
[
20.66727471,
18.67105351,
24.14390271
],
[
19.88288137,
16.21581829,
22.90385596
],
[
24.05794889,
21.3048435,
15.5789905
],
[
21.37143132,
22.66639033,
15.33792002
],
[
16.45630473,
19.63810088,
17.42229636
],
[
17.47559262,
16.29962436,
27.15692778
],
[
16.07106507,
22.06647867,
22.42195698
],
[
23.71643342,
18.02881184,
17.25584425
],
[
19.50997186,
19.11754578,
17.15647213
],
[
22.72984635,
15.87822777,
19.29998369
],
[
20.7099608,
15.63382918,
20.56735256
],
[
21.7532425,
19.37024637,
15.76024991
],
[
18.64723103,
20.79336681,
15.50872963
],
[
14.72441893,
18.72527134,
20.3346105
],
[
21.6906209,
19.95039581,
18.92126177
],
[
19.17047594,
16.54099326,
15.89305094
],
[
24.05016419,
18.79387394,
14.31417276
],
[
15.24738956,
21.27540213,
14.85040386
],
[
18.38433229,
20.38073703,
19.55947509
],
[
16.32657665,
22.48406031,
16.50152264
],
[
16.76229942,
19.48765684,
14.00972812
],
[
24.08230361,
22.11144685,
22.38521937
],
[
16.96276457,
18.55944521,
21.6394185
],
[
13.79751694,
14.76997497,
15.98229802
],
[
19.96037348,
16.07652646,
18.09383825
],
[
18.82564269,
22.57548142,
21.45171148
],
[
19.95160254,
18.40843582,
20.19885766
],
[
23.72007371,
16.48465864,
14.02497142
],
[
22.25934993,
22.94104571,
17.82591977
],
[
19.38779546,
24.38671618,
19.69467568
],
[
18.59850301,
17.52023557,
24.38008103
],
[
16.59354725,
24.95985778,
18.3400284
],
[
16.67377979,
24.49466115,
20.83869545
],
[
17.01402352,
26.55816781,
25.53459701
],
[
21.06319108,
21.60709483,
23.26833764
],
[
19.61548622,
16.7930297,
19.75551394
],
[
17.70750453,
18.57999488,
23.24473689
],
[
18.10981511,
20.44764809,
13.98633285
],
[
20.50380254,
22.17455346,
21.72322003
],
[
16.02162515,
22.81141263,
20.82035338
],
[
19.13738686,
15.19570002,
16.91531649
],
[
22.76200201,
21.2234809,
23.25543643
],
[
22.79259482,
22.19794299,
16.29544453
],
[
23.80942755,
16.59901917,
18.26239653
],
[
18.51731667,
24.63420909,
18.2427671
],
[
18.00209536,
19.63296459,
16.69617192
],
[
21.38832343,
23.19657192,
25.61537955
],
[
24.23879487,
17.7857242,
13.01791896
],
[
18.18060506,
22.37700831,
16.29833194
],
[
20.79636748,
23.39447125,
16.86866291
],
[
21.43406386,
17.5873616,
14.64045949
],
[
25.77382717,
23.92217886,
20.45149972
],
[
16.45077625,
25.92347972,
24.19090279
],
[
21.85150928,
21.63259236,
19.03845853
],
[
16.73314819,
20.38885423,
18.99767761
],
[
15.67275173,
23.1857088,
23.61815965
],
[
18.4814052,
24.28661011,
21.17127741
],
[
15.05172249,
20.67247107,
22.29136178
],
[
18.56719197,
19.32806857,
21.00998725
],
[
17.79044152,
16.85171437,
25.69873303
],
[
16.67195997,
17.88021894,
14.61503193
],
[
21.61308506,
18.91505249,
20.34152968
],
[
23.53306736,
23.87891849,
18.39884355
],
[
21.58171346,
23.97796864,
24.70676664
],
[
22.3914913,
16.30842165,
20.87959888
],
[
18.45450142,
22.0447483,
19.80128175
],
[
24.76154246,
17.6266607,
18.61100023
],
[
15.21460131,
20.05826324,
13.72634457
],
[
16.0953384,
17.90677045,
17.5791896
],
[
15.32381217,
13.47833484,
22.63885759
],
[
15.80702605,
12.51511626,
22.39250149
],
[
22.44222854,
19.20719278,
17.46244875
],
[
21.27889796,
15.11049949,
18.90318716
],
[
19.78766737,
19.60098832,
18.81470906
],
[
20.0482018,
20.21904088,
23.5630954
],
[
15.51576013,
19.57106279,
21.70582483
],
[
20.97201562,
24.06542056,
19.68105664
],
[
17.82399994,
21.60122062,
22.52522413
],
[
20.51459358,
22.88688911,
24.39307674
],
[
22.12943093,
18.94347458,
24.88619581
],
[
20.05725965,
17.54670041,
17.09265357
],
[
23.64024616,
18.62413643,
22.37943949
],
[
16.20211281,
17.64022109,
20.40030774
],
[
20.52064062,
16.80073418,
14.61758705
],
[
22.99455438,
20.08255329,
14.73908635
],
[
23.19435981,
22.93200788,
21.12102911
],
[
16.18936662,
23.1672937,
18.07942562
],
[
14.93503758,
15.86116355,
15.99186027
],
[
20.29699301,
20.22088555,
16.01686035
],
[
17.63902351,
16.84234697,
15.20924102
],
[
19.99903691,
14.91950806,
21.89717211
],
[
24.08252736,
17.70193557,
15.63715098
],
[
15.60678492,
20.81013722,
16.53187872
],
[
15.55536794,
22.90069473,
15.04531587
],
[
20.84061444,
17.64456539,
22.5978204
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12804455107507090738645697268991169893911240342664539735683796570897770444118178356016602127710351958995250027020967461020413653373388141233617036995325051 | 1 | VASP | DFT-PBE | null | [
[
-0.18418329,
-0.02738796,
-0.10009769
],
[
-0.06051934,
-0.04672061,
-0.04893384
],
[
-0.05943451,
0.11980323,
0.11985869
],
[
0.12707259,
-0.07725873,
0.08572965
],
[
-0.07053751,
-0.09683105,
-0.05805146
],
[
-0.0568773,
0.1021327,
-0.01715235
],
[
0.04597289,
-0.01494879,
0.00083364
],
[
0.01456235,
-0.03275111,
-0.00470548
],
[
0.06538165,
-0.02070802,
-0.09219852
],
[
-0.20981135,
-0.21940809,
-0.0049965
],
[
-0.04456034,
-0.08207295,
0.08171423
],
[
-0.12807391,
-0.03225685,
0.10139572
],
[
0.01005485,
-0.05186339,
-0.08937982
],
[
-0.01236557,
0.01425858,
-0.07845914
],
[
-0.02527882,
0.00798776,
-0.08077625
],
[
-0.08902018,
0.02544369,
-0.14291981
],
[
-0.00309442,
0.07515915,
0.11322619
],
[
-0.07582122,
0.11309532,
-0.33207539
],
[
0.11021038,
-0.11652297,
0.05245613
],
[
-0.1755646,
-0.08509196,
0.06543514
],
[
0.09025195,
-0.03956889,
-0.12979579
],
[
-0.02263919,
-0.03747451,
0.03793242
],
[
0.01470452,
0.01162702,
0.02814065
],
[
-0.10669592,
-0.03234573,
0.01528188
],
[
-0.03018369,
0.05840764,
0.07681944
],
[
-0.09025558,
0.01534983,
-0.07746921
],
[
-0.02054455,
0.0125819,
0.02262416
],
[
-0.08432253,
-0.13452724,
-0.15321638
],
[
0.10705643,
0.03703128,
-0.0217009
],
[
-0.13769954,
0.09687815,
-0.08551851
],
[
-0.14336986,
0.08533327,
-0.06240716
],
[
0.0331841,
-0.03512172,
0.04268303
],
[
0.04015392,
-0.07805046,
0.00692309
],
[
-0.15837886,
-0.19469264,
-0.05058592
],
[
0.03812905,
0.01440611,
0.11932477
],
[
0.02064714,
0.00076164,
-0.02455618
],
[
0.00870459,
-0.03574578,
0.03397863
],
[
0.1899596,
-0.0652323,
0.04677238
],
[
0.20477807,
0.05948374,
0.09779045
],
[
-0.04150426,
0.1111321,
-0.00391677
],
[
0.01270746,
0.06804453,
-0.02438298
],
[
0.00162023,
0.05990426,
-0.02316138
],
[
-0.12458014,
0.06362629,
0.0794158
],
[
0.0017766,
0.13688975,
-0.03536694
],
[
0.03896083,
-0.05678018,
0.07694839
],
[
0.0299768,
-0.02910668,
-0.03728559
],
[
-0.0222331,
0.01235462,
0.03553288
],
[
0.03885008,
-0.12996184,
-0.08462667
],
[
-0.05116007,
0.0082349,
-0.07804312
],
[
-0.06306771,
0.01509411,
-0.03582111
],
[
0.05646124,
-0.1498617,
-0.0274252
],
[
0.09534829,
-0.04136588,
0.00688236
],
[
0.10749468,
-0.04915994,
-0.16967326
],
[
0.02971177,
-0.06752388,
0.02337449
],
[
0.06550228,
0.00755467,
-0.05348572
],
[
-0.10060223,
0.0080199,
-0.00509568
],
[
0.06714516,
0.10611511,
-0.21284471
],
[
0.15787399,
0.05587864,
-0.11297467
],
[
0.02603281,
0.02921545,
-0.03287305
],
[
-0.23103831,
0.06966445,
0.0933048
],
[
-0.19365388,
-0.07308096,
-0.05092534
],
[
0.26318962,
0.14420994,
0.0802088
],
[
-0.08803982,
0.12229902,
0.18805893
],
[
0.00185038,
-0.18487028,
0.07218786
],
[
0.07064181,
0.06036892,
0.09998765
],
[
0.07400965,
0.00486712,
0.02620926
],
[
-0.07020152,
-0.0227859,
-0.08653801
],
[
-0.02984092,
-0.08650057,
0.15758093
],
[
0.03949403,
-0.00654584,
-0.09370105
],
[
-0.01469281,
0.07228339,
0.15811064
],
[
0.0214322,
0.04351071,
-0.15374913
],
[
-0.05084479,
0.06596782,
-0.08823893
],
[
-0.02605718,
-0.07372703,
-0.05125408
],
[
-0.03351383,
-0.22215972,
0.18570728
],
[
0.07997588,
-0.04547157,
-0.01226822
],
[
-0.04991963,
-0.0252461,
-0.02032603
],
[
0.07797176,
0.01846449,
0.11877661
],
[
0.06111702,
0.04049068,
0.03796703
],
[
-0.06070672,
-0.01344739,
0.12415375
],
[
-0.6289656,
1.29525361,
0.32314271
],
[
0.6383235,
-1.28986245,
-0.32738553
],
[
0.06255003,
-0.00778536,
-0.00423467
],
[
-0.00940428,
0.01674046,
0.00016395
],
[
-0.02551967,
-0.00204369,
0.04793789
],
[
-0.13170529,
-0.0051135,
-0.04816642
],
[
0.02127515,
0.01716489,
0.02627339
],
[
0.04740712,
0.05364669,
0.00830839
],
[
-0.008755,
0.04165646,
-0.02515233
],
[
0.01605591,
0.07315713,
0.09502581
],
[
0.10528203,
-0.01115112,
0.08482323
],
[
-0.07284409,
-0.06793764,
0.0031058
],
[
0.05241113,
-0.03928998,
0.02475228
],
[
0.03127737,
-0.02852108,
0.05085621
],
[
0.2090623,
0.13647899,
-0.11127512
],
[
0.05698554,
0.16425797,
-0.07577062
],
[
0.0266352,
0.03460462,
0.01681209
],
[
-0.01978844,
0.03802032,
0.02739689
],
[
0.23060714,
0.31056006,
-0.01137449
],
[
0.01017604,
0.00137466,
-0.02273875
],
[
0.01067697,
-0.04832704,
0.00527019
],
[
-0.01807857,
-0.07966341,
0.04972029
],
[
0.02722188,
-0.03400099,
0.1532488
],
[
-0.026271,
-0.01987612,
0.09280094
],
[
-0.02979699,
0.13587862,
0.03079252
],
[
0.12610194,
-0.02497679,
0.02131275
]
]
| null | [
[
0.0000036473069973285184,
0.00001382166592154033,
0.000004602239169061279
],
[
0.00001382166592154033,
0.000008842932680496645,
-0.00000409268236402417
],
[
0.000004602239169061279,
-0.00000409268236402417,
0.00001047596112819274
]
]
| true | null | null | -758.202198 | null | 0.156561 | 1.475935 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:46:03 | 1473489021815785293456194052674284306002908398475789412037378794180258627063148490394042273889206725664438937079000726953724347524990627080369689896603412 | PO_1473489021815785293456194 | null | null | null | [
"sait_semiconductors__SiN__Testset_2536",
"sait_semiconductors__SiN_raw__SiN_compound__83_69"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:03 | 10438568698156191587804385056551852915564709595129921849831170818423838414176445884880908254007037768630742533197462739250757663034435634801059945231676290 | CO_1043856869815619158780438 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
3.21079019,
0.63325939,
4.80925165
],
[
8.10852852,
1.26032198,
0.85981421
],
[
8.45033902,
5.55510985,
7.02469285
],
[
1.47663442,
3.99722144,
4.66480927
],
[
5.80711756,
3.77932997,
5.5886734
],
[
2.38176899,
4.4758305,
2.47305579
],
[
3.12245751,
0.10259353,
8.17678467
],
[
1.36634782,
2.84110177,
0.456052
],
[
5.48527766,
6.6388343,
7.65084593
],
[
0.90130998,
1.19840538,
6.22332245
],
[
6.20896845,
1.19542203,
4.57552464
],
[
1.00795088,
7.36536237,
0.31276194
],
[
7.60918534,
3.36341466,
6.64764466
],
[
2.16195188,
6.99200122,
5.47838603
],
[
7.7081491,
3.66442397,
3.83456033
],
[
3.90550938,
2.21394689,
6.69951209
],
[
4.55772188,
4.42775767,
0.1499498
],
[
7.33430781,
8.31608004,
7.2294872
],
[
7.15784545,
7.04001338,
4.9938084
],
[
4.19116825,
6.00363394,
4.13458564
],
[
7.45187526,
4.3084156,
1.18936832
],
[
2.17568997,
1.06860719,
2.18129285
],
[
3.54398882,
5.08367136,
6.2044013
],
[
4.51699909,
2.6632847,
3.10846017
],
[
7.79470435,
1.66666723,
6.4120521
],
[
3.15939218,
1.7242652,
3.42054262
],
[
2.67507423,
5.33399802,
4.8591325
],
[
4.33503502,
3.02879945,
1.2371058
],
[
4.59299817,
0.73187646,
5.83311851
],
[
7.17862124,
5.68132335,
2.34307999
],
[
5.91334836,
2.87166451,
4.15165803
],
[
5.96115205,
1.42789037,
1.04064225
],
[
2.49663928,
8.1723024,
1.25486884
],
[
5.51898839,
6.68087968,
0.86497571
],
[
5.7483931,
5.08234604,
4.39132685
],
[
2.33893283,
1.47446957,
7.59063807
],
[
4.19433832,
7.31106547,
2.81897706
],
[
8.11853824,
8.1396343,
0.33664269
],
[
2.43084712,
4.5868335,
0.62355375
],
[
6.89956322,
6.81347628,
6.55773057
],
[
0.80800661,
4.48682728,
3.2294613
],
[
1.57855895,
6.42058242,
7.41671325
],
[
8.16245308,
3.19074076,
0.21655619
],
[
4.12814425,
6.56063773,
6.70583468
],
[
4.70860957,
3.63702015,
7.00781528
],
[
1.2846689,
0.18152363,
5.04848369
],
[
0.40070702,
4.29498534,
5.94300235
],
[
7.5821323,
0.18014573,
3.80839412
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6147996542300119462453628577116320039709243015189018403139132666022077319144414665361603188525667646486207988256956754057171773347196632816875789902259866 | 1 | VASP | DFT-PBE | null | [
[
-1.89396082,
1.68378744,
-2.80751744
],
[
-3.28042391,
2.68879671,
-0.2640394
],
[
2.0750492,
2.23515698,
-0.59381835
],
[
2.8723761,
0.84657898,
3.91228351
],
[
-2.4617916,
1.82023492,
-0.03396258
],
[
-0.96247403,
0.84157059,
-2.59921923
],
[
-0.00816409,
-0.48451081,
0.82646682
],
[
2.57114084,
1.64790915,
-3.32173034
],
[
1.3565955,
-1.52395443,
-0.30508425
],
[
1.89442895,
2.59971339,
3.88389478
],
[
0.61746348,
0.24442818,
2.40016477
],
[
3.08442913,
-0.77253856,
0.93757041
],
[
2.39258906,
-3.38054327,
3.15319879
],
[
-2.32557811,
-0.06337513,
2.19277462
],
[
-0.66222123,
-0.56791511,
0.95424508
],
[
-0.81186153,
-1.70311105,
0.52431269
],
[
-1.40106436,
-1.21958386,
0.86528685
],
[
1.23568009,
2.78213018,
1.28781464
],
[
-0.83139849,
-0.52578892,
-4.06427773
],
[
0.61367177,
0.23358662,
-2.19847413
],
[
-0.45904876,
0.78055229,
0.51250002
],
[
1.02115115,
0.3265675,
1.38760547
],
[
2.23318778,
-4.47889552,
4.90397529
],
[
1.04566923,
1.44770715,
-1.17250913
],
[
-1.11132492,
-3.28035538,
0.5925422
],
[
-1.65470373,
-2.97970535,
-0.72888772
],
[
0.368011,
2.20256118,
-2.78091167
],
[
0.1072486,
-0.15694808,
0.59222743
],
[
0.32419192,
-1.05136028,
0.44985899
],
[
1.36453079,
-1.99602588,
-0.74405554
],
[
3.55046734,
-2.24277151,
-1.32017689
],
[
2.59563504,
-2.94770653,
0.06607905
],
[
-0.53761634,
0.31025906,
-0.59058012
],
[
0.88832297,
0.73813566,
0.30684888
],
[
0.66883888,
5.09277633,
-0.89486957
],
[
-0.24230478,
2.49492527,
0.01534423
],
[
0.23944598,
-0.86495183,
-0.26428714
],
[
-4.45111939,
2.32582419,
-1.22853578
],
[
-0.83956305,
-1.29725122,
0.8164642
],
[
1.78915295,
0.5444143,
2.23722783
],
[
-3.77370028,
-0.2645041,
-3.53914638
],
[
-1.58967967,
-0.41822321,
0.43465683
],
[
1.07655187,
-1.69075931,
0.15703424
],
[
-1.93017093,
3.95429108,
-1.19696185
],
[
-2.20699798,
3.19674824,
-1.52407348
],
[
3.62224101,
-4.09979946,
-2.95578754
],
[
-4.39472818,
-0.38102726,
0.94850236
],
[
-1.77857306,
-2.64257543,
0.76875051
]
]
| null | []
| null | null | null | -318.348793 | null | 3.150765 | 7.006897 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:26:27 | 3015448985813657528948119486241191206109071327049916921561352300062558439755151307015380230662429720403130860763642940525206654016782447847580991926099358 | PO_3015448985813657528948119 | null | null | null | [
"sait_semiconductors__SiN__Testset_104",
"sait_semiconductors__SiN_raw__SiN_compound__1_1833"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:04 | 10441861516708175460567922038052621304503057219956223613263473195992020473559252369962768529365200152799466498948670621500886054647409639041503912621426887 | CO_1044186151670817546056792 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
0.57925097,
0.23824405,
0.30529522
],
[
6.0623676,
6.49988281,
4.75302621
],
[
7.41288687,
1.55367085,
2.85402231
],
[
5.60186606,
5.9791925,
7.55920937
],
[
8.24989901,
7.65409441,
6.18042075
],
[
0.2525626,
6.91961359,
3.76383993
],
[
4.47444843,
6.35892958,
2.83070957
],
[
3.97459467,
4.62949292,
0.72396436
],
[
1.48079233,
1.54475294,
7.0538372
],
[
6.04332347,
2.00369258,
5.03407021
],
[
2.97100726,
7.83660255,
7.50799468
],
[
1.57230522,
4.76855341,
1.84255953
],
[
6.75559878,
7.57796101,
2.05909833
],
[
3.17995866,
3.10855656,
6.00729644
],
[
2.22964973,
2.37473819,
2.97302817
],
[
1.55065179,
4.65217184,
4.76182583
],
[
2.23418586,
0.15363446,
4.60748146
],
[
5.59226363,
2.80802153,
7.84586008
],
[
4.52539407,
0.64269904,
2.88965084
],
[
5.7662781,
3.34733317,
2.429042
],
[
7.6605358,
4.75394816,
3.12997784
],
[
1.68807573,
4.97900646,
7.56437028
],
[
4.11089937,
4.21244354,
3.93581056
],
[
5.72034592,
8.44875164,
6.98510593
],
[
4.71782321,
7.49817356,
8.16911435
],
[
4.56665334,
5.61591078,
4.72972711
],
[
7.65881436,
0.38371465,
1.50071971
],
[
4.6356096,
4.63560287,
2.33165692
],
[
6.65276713,
7.01162777,
6.44300226
],
[
7.35095902,
3.76337043,
1.64158235
],
[
2.12343299,
7.9170106,
0.55294841
],
[
2.5432126,
3.42319479,
4.41874414
],
[
2.28917444,
3.03997946,
7.67220116
],
[
5.74974927,
1.91445994,
3.29634884
],
[
1.16263921,
7.42946982,
5.18512843
],
[
4.81954806,
2.17556742,
6.20649883
],
[
7.75551151,
1.97815473,
4.62575542
],
[
0.07239232,
0.53253072,
7.24938195
],
[
2.46514335,
5.6937963,
6.08164388
],
[
2.96812507,
0.59838083,
6.35108575
],
[
1.54449326,
3.03594982,
1.66084107
],
[
0.75118078,
5.38413225,
3.30922966
],
[
2.79386422,
0.72752169,
2.92516763
],
[
5.07134423,
7.74206429,
2.12981191
],
[
5.60213307,
4.45934548,
0.06558583
],
[
7.03242768,
6.40734323,
3.4264425
],
[
6.63040788,
1.36139724,
8.06005139
],
[
2.34815507,
5.53211363,
0.51918875
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11985013201709767721267608000391016509887794744506272022875639433622429601818912261963227041294152182560485422844738580402959271307182579065434571859876087 | 1 | VASP | DFT-PBE | null | [
[
-0.80338778,
-2.43231288,
4.99173693
],
[
0.13824658,
0.03330602,
4.86692173
],
[
0.7832418,
-1.21625047,
1.09343001
],
[
0.91197007,
0.11262663,
-0.08596107
],
[
0.62629133,
1.34853315,
1.80428842
],
[
0.06764962,
0.65460505,
-0.30584683
],
[
0.11671481,
-2.50438072,
0.97709299
],
[
-0.20437975,
0.48647701,
0.06814746
],
[
2.02275716,
0.12475762,
-1.77308359
],
[
-0.51185819,
0.57196109,
-1.55170409
],
[
1.53197848,
-0.61206957,
1.15975344
],
[
-0.37390616,
0.86801633,
1.526505
],
[
0.46545948,
-1.8799337,
1.12706764
],
[
2.43451699,
0.19612156,
1.64209596
],
[
1.0368518,
-0.83880021,
2.81388154
],
[
-2.28906804,
2.37768569,
-1.10192197
],
[
0.97273859,
0.22573027,
1.12861577
],
[
-0.33558214,
-1.36492825,
-2.38840377
],
[
0.94575212,
1.74932425,
0.39689463
],
[
-0.06075798,
-0.11815537,
-2.29136247
],
[
0.17854878,
0.96055887,
-1.36958825
],
[
1.667452,
-1.52979437,
-1.02520069
],
[
-1.48525908,
-2.20369887,
-0.19872959
],
[
0.6685092,
0.47957915,
2.68015926
],
[
0.5894124,
-0.13277078,
-1.07875681
],
[
-1.67223746,
2.4776681,
-0.67029919
],
[
0.17546591,
1.48680655,
-0.53398259
],
[
-1.76612436,
0.64847902,
1.33664354
],
[
-1.81413601,
0.4520709,
-1.09683484
],
[
-0.49210643,
0.12037426,
1.41164019
],
[
-0.43587873,
0.13612755,
1.50813291
],
[
3.54159207,
-0.45481623,
-0.10011946
],
[
-2.09043307,
0.01261307,
-1.4842823
],
[
-1.39281621,
-1.02175267,
-0.63475286
],
[
-0.69903276,
-0.9550464,
-1.8974155
],
[
-2.07834518,
0.06575119,
1.83341891
],
[
1.48515113,
-0.32063308,
0.30872639
],
[
-0.31814323,
2.06511074,
-1.15541395
],
[
-1.91573375,
-0.60232739,
-1.29974111
],
[
-0.75483385,
2.36292621,
-1.7717577
],
[
-2.08540331,
1.85718198,
-4.25884197
],
[
1.09966,
-2.31749037,
0.70741301
],
[
-0.77268275,
-1.69175357,
1.13805931
],
[
-0.78903346,
0.15316192,
-2.29103451
],
[
0.54621055,
0.23514553,
-2.63921119
],
[
3.4024662,
0.4298863,
-2.07066451
],
[
-1.06870251,
-0.59911566,
-0.64037682
],
[
0.801307,
0.10163183,
1.19476067
]
]
| null | []
| null | null | null | -346.499012 | null | 2.40529 | 5.610616 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:17:26 | 3672815184656613118925160456656777374479211355327975545592798150010998587260891891043355598124478459701344795816461655810567200419603953196725142976787086 | PO_3672815184656613118925160 | null | null | null | [
"sait_semiconductors__SiN__Testset_637",
"sait_semiconductors__SiN_raw__SiN_compound__16_1485"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:48 | 10461173487018704501975191029687809098843546716468023066181109012466064998053399627114237317885852875124389779745722230986666874513499884712707370945091246 | CO_1046117348701870450197519 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
1.60801846,
5.5632045,
3.90022942
],
[
7.29268046,
2.76964112,
1.70354676
],
[
6.55934701,
0.21860429,
1.0218128
],
[
2.03161559,
1.34201069,
7.65707179
],
[
4.16305638,
7.11112972,
8.44902435
],
[
0.75283974,
8.09023317,
4.73548876
],
[
0.41987012,
4.8376733,
1.22409202
],
[
0.63605439,
0.99088931,
2.50148068
],
[
4.38718105,
3.01645792,
0.53540942
],
[
0.70959902,
5.58612742,
6.5893915
],
[
5.57188634,
6.10981029,
6.25712923
],
[
5.11361375,
1.0763225,
3.22993404
],
[
7.0058363,
6.39255186,
8.30657681
],
[
2.40655516,
3.7637432,
6.93964325
],
[
5.02667124,
0.14950792,
6.13977006
],
[
0.87122075,
7.54831998,
0.25729764
],
[
1.41944102,
2.48738814,
4.89258731
],
[
5.31694174,
3.94901106,
8.23071366
],
[
4.79867664,
2.68611873,
6.37043583
],
[
2.71139614,
7.37181441,
6.40823612
],
[
5.66771796,
6.41357011,
2.3009217
],
[
7.48578252,
4.55743987,
4.17639639
],
[
3.17213025,
0.31126984,
1.55009221
],
[
3.60691302,
7.00222255,
4.15319027
],
[
6.43127154,
5.10681757,
7.14693304
],
[
2.15831223,
5.68728195,
2.25544581
],
[
0.78143585,
2.27666408,
6.55538061
],
[
4.13906859,
7.3218116,
2.56376664
],
[
1.4960059,
7.87388143,
1.79277574
],
[
4.3369454,
1.28290059,
5.07003997
],
[
4.71246604,
7.35306439,
6.95950485
],
[
3.40699662,
2.13752433,
1.93431872
],
[
8.12883822,
3.97684927,
2.64648554
],
[
6.64472771,
1.29405998,
2.5221208
],
[
2.29772461,
8.05211329,
7.90585147
],
[
0.00730164,
6.17332986,
8.12437531
],
[
1.47190032,
2.3256396,
3.24507747
],
[
5.08922974,
5.62396649,
4.49099345
],
[
8.15093993,
6.78475208,
5.91706813
],
[
6.14577801,
2.75694924,
7.54754853
],
[
2.07439874,
6.97733973,
4.95066645
],
[
7.53391825,
1.53398916,
0.30215574
],
[
7.36509289,
6.26362227,
2.84477126
],
[
2.78221829,
2.86940667,
8.13730922
],
[
8.17099601,
0.04223951,
3.59526837
],
[
0.58236317,
4.46376008,
5.20719315
],
[
5.92125194,
7.17158584,
0.7422448
],
[
3.97542552,
4.27441766,
6.29136341
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11453997581081621205924041400096316314806686266516419626138115342697169828460603782252957869614285096615677014636965912417598870383109494421408192934338933 | 1 | VASP | DFT-PBE | null | [
[
-1.90285425,
-1.60869193,
4.34053701
],
[
-1.69977678,
-2.32901321,
0.37568551
],
[
1.08145774,
1.98869373,
0.79115655
],
[
0.12617521,
-0.16660511,
-0.09348825
],
[
1.66629997,
-0.29751026,
3.47976178
],
[
0.26118904,
-1.79852297,
2.93923319
],
[
0.95241943,
2.09848129,
0.62166804
],
[
1.30700677,
-2.40093567,
-1.27529696
],
[
-2.90494468,
-0.5002463,
0.4708633
],
[
-1.29487742,
0.35370703,
-0.05436797
],
[
-1.74150852,
-0.29451481,
-3.57751953
],
[
-2.92698879,
1.68105135,
1.54388071
],
[
-4.35612815,
-1.1574965,
-0.29917481
],
[
-0.52286738,
4.14443338,
-3.20160695
],
[
0.69909002,
3.07963424,
-2.25369238
],
[
0.67664104,
-0.66308087,
-2.51523797
],
[
-0.75017106,
0.69413746,
2.12331442
],
[
-2.10587617,
4.5796353,
2.88509685
],
[
-0.14454988,
-0.81541759,
-3.34018264
],
[
1.0085588,
-0.41880362,
2.75588597
],
[
-0.42237505,
1.03766283,
-1.22904603
],
[
0.68693221,
0.49919416,
-0.0954121
],
[
-1.02132712,
-1.98009571,
1.17197717
],
[
3.28264074,
0.09647023,
-1.84476945
],
[
1.30558554,
-2.59576277,
3.39794932
],
[
-1.60808623,
-1.13712116,
-0.32612708
],
[
2.09903696,
-0.43170489,
-0.09484696
],
[
-1.45783972,
2.18173233,
-0.02686623
],
[
0.82299403,
3.81705724,
2.00285155
],
[
3.36205182,
-0.22122181,
0.93591541
],
[
-3.66402415,
0.70247641,
-3.32184845
],
[
2.80788624,
-2.37402301,
0.30946969
],
[
2.40795847,
-2.18462403,
-2.68442545
],
[
-2.04612831,
0.03917825,
0.27731246
],
[
1.83372266,
2.29978704,
-0.37791008
],
[
7.39352009,
-2.10530446,
3.97194074
],
[
-1.25423763,
0.91631192,
-1.39586682
],
[
-2.05365161,
0.17325377,
1.44766415
],
[
-1.22724179,
3.94860357,
-3.5607052
],
[
-0.117637,
-2.88656585,
-3.75326038
],
[
0.68163619,
0.09357456,
-2.29376806
],
[
0.67179253,
0.41709865,
-0.34408152
],
[
0.05416502,
0.78370921,
2.12023884
],
[
2.53650527,
-5.15717988,
3.97843261
],
[
0.08528157,
-1.01331396,
-0.42991737
],
[
0.98582813,
-1.01992864,
-2.8007737
],
[
-2.8755568,
1.65980089,
-0.09945916
],
[
-0.69006171,
-1.72804063,
-0.65920742
]
]
| null | []
| null | null | null | -318.898046 | null | 3.28275 | 8.652905 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:48:18 | 12527445276664113240876337114121098081297570581917469875208344163688080545664243709733749785223877387896794350258106514146568941983978323298156147034827062 | PO_1252744527666411324087633 | null | null | null | [
"sait_semiconductors__SiN__Testset_72",
"sait_semiconductors__SiN_raw__SiN_compound__1_2265"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:04 | 10591291116438487812342870359696201515506846743084747135905207197705870059733593201976370822554690977364404945753631443884448601647323208378933040153825372 | CO_1059129111643848781234287 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.46224853,
0.03003189,
0.15485996
],
[
0.02847589,
8.54137653,
0.18941537
],
[
0.73013697,
0.88383284,
37.87409736
]
]
| [
[
3.82150013,
5.97534678,
16.66147349
],
[
6.3259138,
3.94942782,
23.12058537
],
[
7.07011822,
1.92071955,
18.31399446
],
[
0.95668886,
8.63153066,
19.08197713
],
[
5.64027524,
6.85126411,
22.14581524
],
[
2.60380317,
3.9189627,
15.20050726
],
[
6.8085747,
4.41674292,
20.5718592
],
[
7.79877712,
7.40909803,
15.63269648
],
[
6.14036562,
4.67991224,
17.85481728
],
[
0.90148882,
7.96745274,
22.21922137
],
[
8.17628806,
3.4105168,
14.42625553
],
[
6.68170202,
8.8542676,
20.30279918
],
[
3.42460385,
8.23156641,
20.80156055
],
[
2.73270765,
5.66857511,
21.39740581
],
[
2.87769363,
4.36593566,
18.85387752
],
[
8.73665235,
2.14706397,
20.89109516
],
[
4.80585633,
6.06687801,
19.54896602
],
[
1.01262199,
6.23588421,
17.54389097
],
[
4.87366845,
1.41895601,
22.04672974
],
[
4.0207772,
1.47489824,
19.06525853
],
[
5.4369107,
8.31922704,
17.44592037
],
[
0.46921663,
3.58724645,
17.05013795
],
[
7.10585997,
1.04401994,
22.79592358
],
[
8.57167907,
5.17058899,
22.18817737
],
[
1.23898671,
4.56072614,
18.33026017
],
[
3.67726295,
1.49836464,
20.80601313
],
[
4.20228184,
6.6366902,
21.06499444
],
[
4.31670905,
5.06322986,
18.14326673
],
[
0.81121536,
3.99352004,
15.3693849
],
[
8.60615542,
3.95085317,
20.69220217
],
[
8.08463269,
1.20974959,
19.52677602
],
[
0.57065586,
6.29648499,
15.82549717
],
[
6.65472904,
2.99290285,
14.98431713
],
[
6.04124539,
8.58077765,
21.9158878
],
[
2.54686502,
3.95452413,
20.57390851
],
[
3.55624911,
2.60706555,
14.65722125
],
[
3.79622704,
7.83067814,
16.84777453
],
[
6.80468157,
5.21793758,
22.15153166
],
[
2.93354677,
5.64324278,
15.30401508
],
[
5.67273581,
0.83888043,
18.67669393
],
[
2.86681891,
8.44507938,
19.04934524
],
[
7.23408119,
3.31746651,
17.31756405
],
[
1.2909949,
6.36957652,
21.83088145
],
[
8.69347437,
0.95437778,
22.15086016
],
[
6.0086465,
2.43668847,
22.74781014
],
[
6.5331095,
5.64348603,
19.33181321
],
[
7.03805916,
7.83231147,
17.02857496
],
[
8.43400767,
7.22769066,
18.69526244
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4314714408536871260776358446074413833773002339151573800649493054168255122044392643660427753143314703810167156159550884280714975478617640158830938390470571 | 1 | VASP | DFT-PBE | null | [
[
1.5194164,
0.12205986,
2.42661099
],
[
-0.94346583,
0.08778125,
1.25691357
],
[
-0.46749025,
-0.38640189,
0.29443324
],
[
-0.13193127,
-0.41902388,
0.00405118
],
[
0.3740135,
-0.68665125,
-0.45557517
],
[
-0.43296138,
-0.38331552,
-0.19028315
],
[
0.69049281,
0.8551495,
-0.45401644
],
[
-0.05652736,
-0.27983094,
-0.72972061
],
[
-0.42747208,
0.00365067,
0.45826526
],
[
0.0649779,
-1.19772993,
-0.18687075
],
[
-0.11952182,
-0.10270178,
-0.70073923
],
[
-0.46720411,
-0.41487376,
-0.56044505
],
[
0.22280552,
-0.38297421,
-0.01502163
],
[
2.31661891,
-0.8925558,
-0.23837005
],
[
0.09712212,
-0.62001116,
-0.49717687
],
[
-0.39144622,
0.08629986,
-0.60070723
],
[
1.19205081,
-0.24094104,
-0.48572555
],
[
-0.0217024,
-1.27267708,
0.59736752
],
[
-0.96248263,
-0.58513898,
-0.44439604
],
[
1.09555622,
-0.57452737,
-1.01620008
],
[
1.35518065,
0.14898857,
0.19115446
],
[
0.7665919,
0.07196859,
0.27757657
],
[
-0.01272717,
-0.07377817,
0.54596356
],
[
0.48281868,
1.23715422,
-0.45895559
],
[
-1.54195028,
0.83454986,
-0.92809943
],
[
-0.27107979,
-0.46421986,
-0.44059433
],
[
-1.20034696,
1.26210465,
-0.29598876
],
[
0.99583783,
1.23696215,
-0.01235819
],
[
-0.14508718,
-0.47319075,
0.09494929
],
[
0.67282536,
0.59069298,
0.21652595
],
[
0.75463277,
-0.25867742,
0.67274908
],
[
0.34336094,
0.23433963,
0.26427763
],
[
-0.10475198,
0.32825438,
0.63565545
],
[
0.71220795,
0.00074981,
0.1555975
],
[
-0.15954769,
0.23062014,
0.66214022
],
[
0.3336346,
-0.83568382,
-0.36742381
],
[
-0.71357092,
0.40226343,
0.0966053
],
[
-0.67550522,
0.24829656,
-0.20822982
],
[
-0.38721776,
1.16270638,
-1.29218361
],
[
-1.24000131,
0.95418121,
0.27346837
],
[
-0.17393991,
0.8188424,
0.51093852
],
[
-1.99345413,
0.13061045,
-0.64421185
],
[
-1.74929545,
1.4825882,
1.3491734
],
[
-0.25427246,
-0.56106232,
-0.07341625
],
[
1.48630705,
-0.80038131,
0.0394784
],
[
-0.03781812,
-1.43729373,
0.07183498
],
[
-0.72762915,
0.4375647,
-0.22389771
],
[
0.3321575,
0.37522101,
0.42317619
]
]
| null | []
| null | null | null | -342.174825 | null | 1.139185 | 2.865653 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:17:14 | 72196882675231198827302306754793414786413127272604435259776121626938834172469885991721462410978518415782911160353502558882300415974440882246639978351046 | PO_7219688267523119882730230 | null | null | null | [
"sait_semiconductors__SiN__Testset_2431",
"sait_semiconductors__SiN_raw__SiN_compound__77_891"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:59 | 10609666293152456305943972908994226213184321401042497309143791409148529158208336357747750624837116195095345063827919230721004259824490826924393006013326785 | CO_1060966629315245630594397 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
6.82983594,
5.090357,
2.84599209
],
[
0.58398984,
5.21068417,
5.69660715
],
[
2.7611212,
2.55208142,
1.19351574
],
[
5.49591206,
1.14141438,
4.13409177
],
[
7.37445303,
7.75386584,
1.94774012
],
[
8.19453544,
0.8388107,
5.71857233
],
[
3.35746067,
5.55766802,
1.2772996
],
[
6.20502446,
4.58606692,
5.7096989
],
[
3.20686248,
8.19832211,
0.2197053
],
[
7.23472626,
7.3609222,
7.67557193
],
[
2.54555123,
1.62544921,
4.1628198
],
[
1.93685532,
4.47926409,
3.47208764
],
[
0.47272853,
1.22253626,
0.61862994
],
[
4.47490455,
3.55397407,
7.96914034
],
[
1.3341233,
7.20302417,
5.94314757
],
[
4.76140892,
6.56494605,
4.18123455
],
[
7.41504423,
3.9884041,
7.75577749
],
[
7.62068613,
1.891345,
3.03066739
],
[
4.14392967,
6.31234988,
7.33179234
],
[
2.1815855,
1.69018519,
7.00357838
],
[
5.48050273,
2.00634236,
1.37969277
],
[
3.48228153,
4.81723721,
5.55303005
],
[
4.61808885,
3.50700907,
3.28962996
],
[
1.19954294,
8.16104143,
3.15854531
],
[
3.56451729,
6.53698154,
2.73856662
],
[
2.14601911,
5.82682021,
6.3551551
],
[
0.08883831,
0.36587764,
2.21725766
],
[
8.01633452,
7.46997315,
6.01065239
],
[
6.02786505,
2.41141446,
2.91309047
],
[
5.29455504,
8.03050836,
4.85430883
],
[
2.63580477,
0.61728698,
2.85290298
],
[
2.29104706,
6.49975617,
0.00290562
],
[
1.05218224,
2.88642912,
2.17458862
],
[
5.28009127,
7.78611634,
7.47625594
],
[
4.16972558,
3.76339532,
1.00919165
],
[
4.34515212,
0.14298556,
1.45127111
],
[
0.94633699,
5.67434173,
4.0695461
],
[
1.41196756,
0.99208304,
5.72855443
],
[
2.1900796,
1.21718369,
0.04269623
],
[
7.78543106,
4.0256967,
6.11019226
],
[
3.23432826,
3.63391646,
4.22820595
],
[
7.82095314,
4.12108967,
1.11685797
],
[
6.17547043,
2.65121989,
8.42595646
],
[
8.02464589,
6.54976128,
0.7171381
],
[
7.76558029,
6.75765165,
3.38711611
],
[
7.00733155,
1.80892354,
4.9450692
],
[
4.66741959,
4.79959535,
6.91339029
],
[
5.45230513,
4.99200693,
4.1604262
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13334532421849984967506955958997328675603210702124549802738186287820502424786272625940362694953688770201779322105467199872872211791064129429569501642917018 | 1 | VASP | DFT-PBE | null | [
[
-0.33850705,
0.77460839,
1.76414714
],
[
-2.55807663,
-4.28956818,
1.13732197
],
[
-1.62509971,
0.77924166,
0.88617686
],
[
0.80312725,
-1.46536028,
1.75469023
],
[
0.0930534,
-2.40919248,
0.36928169
],
[
0.02487324,
-2.43662679,
-0.03840267
],
[
1.16339057,
-1.20419733,
0.65067396
],
[
-3.80604918,
1.61652833,
-0.40285379
],
[
-3.21213247,
1.13744371,
-0.70910528
],
[
-0.09249819,
-1.1991548,
-0.74177926
],
[
-1.28160052,
3.37543888,
3.49972374
],
[
0.02357124,
-2.25175705,
-1.66412041
],
[
1.13824326,
-0.45083559,
3.74220918
],
[
3.18190633,
-1.63840958,
-1.63909794
],
[
-0.7539056,
6.53125809,
-1.56212587
],
[
-1.1135328,
0.20135424,
-2.56249023
],
[
-0.10170835,
-2.23072093,
4.33886952
],
[
2.67256226,
-0.17082706,
1.78628926
],
[
1.59131775,
3.13365415,
0.6226582
],
[
0.02223834,
0.0580772,
-1.8273299
],
[
-1.38925108,
-0.42740318,
-2.12096547
],
[
-0.7055558,
-2.45035066,
0.29056782
],
[
1.97524907,
2.64086565,
-0.08407425
],
[
1.92905505,
0.31978668,
0.01805272
],
[
0.04408992,
0.57747945,
-1.07072214
],
[
1.10824789,
-2.37384325,
0.85553559
],
[
-1.81619358,
4.18902912,
-3.78456273
],
[
0.97599003,
1.22677296,
0.73868777
],
[
-1.94475037,
-0.76413216,
-0.72590177
],
[
1.12623959,
1.4476077,
0.9087916
],
[
-0.55435682,
-0.85755921,
0.60503344
],
[
2.53399572,
0.26103149,
2.008335
],
[
1.07084889,
0.24396261,
-2.01294065
],
[
0.65109379,
-1.03405292,
-0.10642063
],
[
-4.63002649,
-0.25063414,
4.55293648
],
[
1.32402102,
-0.53393364,
0.12572688
],
[
0.96853781,
-0.31590438,
0.51032131
],
[
1.71133576,
-0.45461786,
-0.58334936
],
[
-1.45335076,
0.7133281,
0.55599697
],
[
-0.13135437,
-0.03863079,
-1.43359933
],
[
-3.66992484,
-2.26335732,
1.71210423
],
[
-0.63980757,
1.83095244,
-0.68924736
],
[
0.09587292,
0.70727152,
-1.73403062
],
[
-0.39664028,
1.60079371,
-2.45870233
],
[
-3.14232773,
-1.39152744,
-0.68750127
],
[
3.2003011,
0.02965105,
0.35037207
],
[
2.02612479,
0.27881079,
-4.47000013
],
[
3.90178909,
-0.76573758,
-0.68280576
]
]
| null | []
| null | null | null | -328.041276 | null | 2.948361 | 6.757658 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:18:11 | 8124447932179303131424704545261859236685698671023567021062014792858041662436056259471390688446558828089086620167473996892306279109324279678466787107271211 | PO_8124447932179303131424704 | null | null | null | [
"sait_semiconductors__SiN__Testset_965",
"sait_semiconductors__SiN_raw__SiN_compound__19_192"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:59 | 10613451455783903548763958777971870535050850296430800774179442446403646480514254868047054305143841989965250440104107901206432257971992964596466687637529248 | CO_1061345145578390354876395 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N24Si24 | NSi | AB | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
]
| [
"N",
"Si"
]
| [
0.5,
0.5
]
| 2 | 48 | [
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
]
| [
[
1.3272765,
4.16216656,
3.01815967
],
[
7.01837145,
5.65515153,
6.91076105
],
[
2.73216213,
1.03192768,
6.97592374
],
[
5.50813283,
1.19337734,
4.02848855
],
[
5.12882681,
8.49932068,
0.23065486
],
[
3.44311672,
1.62277813,
1.68863991
],
[
5.63586195,
5.85942491,
1.48515434
],
[
4.18142707,
3.57671922,
2.4058098
],
[
0.94598587,
8.26011718,
5.41970248
],
[
7.74295991,
1.03727011,
1.16476461
],
[
3.47836268,
5.71341713,
0.16891544
],
[
8.10512681,
7.7105133,
7.87011846
],
[
5.12808987,
6.19174018,
4.23629872
],
[
0.01057722,
1.28429648,
3.72200412
],
[
6.10801616,
3.18324856,
0.10649858
],
[
8.32751197,
4.19549685,
0.08674666
],
[
2.3966565,
2.35800218,
4.63601484
],
[
0.24736914,
2.99980006,
6.0059113
],
[
3.18496548,
6.83999574,
2.78650002
],
[
7.91826509,
6.890541,
3.50076752
],
[
1.9689474,
8.25549745,
0.77597982
],
[
2.12978847,
3.24313573,
0.23363787
],
[
6.56677155,
8.45161729,
5.91285397
],
[
0.57213912,
5.93296826,
1.65058131
],
[
7.13316913,
3.73749663,
7.09103709
],
[
5.32199671,
2.04696535,
2.70211099
],
[
7.99157766,
7.47728093,
6.043415
],
[
7.1110099,
0.43183794,
4.32923776
],
[
0.56903288,
2.75534175,
4.47109905
],
[
0.5858513,
3.75343529,
1.36190671
],
[
1.53952684,
6.42182242,
6.45303951
],
[
4.32982128,
5.46565094,
2.56538504
],
[
0.32280753,
0.50924688,
0.27293204
],
[
2.05908896,
6.74653019,
1.45716247
],
[
6.84772921,
6.10867144,
2.56420324
],
[
8.42831239,
5.90512775,
8.14520973
],
[
3.54362159,
2.99066781,
0.96517513
],
[
6.19803993,
1.35515809,
0.33943531
],
[
3.53147164,
0.32913839,
8.49273585
],
[
2.46875249,
0.57645281,
5.29398447
],
[
4.01539211,
7.55072644,
4.12576872
],
[
0.27419421,
5.38581925,
3.92029624
],
[
2.75539416,
3.61037592,
3.51227403
],
[
7.89124213,
2.21006204,
2.45501849
],
[
5.28898822,
6.1884214,
8.30077229
],
[
1.27842685,
2.02497153,
7.44703923
],
[
5.67818379,
5.20235874,
5.64066602
],
[
2.75220261,
4.20164005,
5.90729993
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 968815446828919955425567843428248665048467224860575389168485023301366834429022102868496800857200808339871971410044046114063060553572493325541909463482379 | 1 | VASP | DFT-PBE | null | [
[
-2.67488804,
-0.50909863,
-0.73007392
],
[
0.07851401,
-0.74609476,
0.65374444
],
[
1.18493908,
0.14948688,
1.02287826
],
[
0.83823874,
-3.07280009,
1.35830884
],
[
1.72153457,
-0.97680345,
-0.98392206
],
[
2.59934411,
-7.16445064,
0.89627877
],
[
1.31821647,
0.35849197,
-0.51386964
],
[
1.22083561,
4.81238546,
3.50073961
],
[
0.7763806,
-1.77514982,
0.95510355
],
[
-6.47310511,
1.7911494,
4.03759808
],
[
0.46031584,
1.10576442,
1.32768621
],
[
0.68708988,
-1.11590237,
0.95757502
],
[
0.9503639,
-0.73344517,
-1.46937821
],
[
-0.93291073,
0.81970678,
0.32672717
],
[
-1.17439084,
-3.16305957,
-2.20630125
],
[
-4.45717094,
2.3548892,
-7.23915234
],
[
-0.98161803,
-2.31456799,
-0.06980104
],
[
-1.61428241,
0.41457874,
7.09205937
],
[
0.66342892,
-1.19571443,
0.29309417
],
[
-0.49206409,
3.44107815,
2.20944219
],
[
-0.64477765,
1.41724448,
-1.60474605
],
[
-4.68307222,
-0.15615742,
-1.48373854
],
[
2.33998908,
-0.90681934,
-2.19881423
],
[
-0.06323045,
-0.5414919,
-2.93163749
],
[
1.19550696,
-0.05622303,
1.61384517
],
[
-1.42824248,
1.38019919,
-4.04303822
],
[
-0.7841248,
1.79018247,
2.5115935
],
[
-2.78851226,
-0.28821121,
1.82431512
],
[
2.13948586,
-0.61543393,
-1.64385599
],
[
4.64366501,
0.84017228,
2.74732793
],
[
1.26544991,
-0.68033661,
-1.62161087
],
[
-0.7951304,
0.60517295,
-0.1061417
],
[
6.64902949,
-5.94029129,
-5.65223769
],
[
1.7383217,
-1.12240151,
-1.17379059
],
[
1.50382574,
-1.14991335,
0.96726931
],
[
0.60192702,
1.2051874,
1.06708222
],
[
1.73055989,
3.21531042,
-4.22551348
],
[
-0.63106756,
1.28980606,
0.77034253
],
[
-4.31300307,
1.8702481,
1.71146864
],
[
0.29657962,
0.21464622,
0.60417109
],
[
-0.68879294,
1.38577336,
0.75838333
],
[
-0.18880185,
0.47918254,
0.50270214
],
[
4.35264951,
-0.22867301,
3.15694464
],
[
-2.85902244,
0.2992313,
-3.13147379
],
[
-3.88814189,
0.55741015,
-0.00746897
],
[
1.78944341,
2.7017379,
-0.28400354
],
[
-1.4629677,
-0.77806354,
0.77691582
],
[
1.27096867,
0.73733514,
-0.31756501
]
]
| null | []
| null | null | null | -318.291479 | null | 3.358981 | 10.556725 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T14:31:17 | 9586184498597896989153541930843999679320955180432064630257416977606685168132550612051715469321147820117918453988723085146146895471783527367483301643895689 | PO_9586184498597896989153541 | null | null | null | [
"sait_semiconductors__SiN__Testset_36",
"sait_semiconductors__SiN_raw__SiN_compound__1_630"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:29:03 | 10640255211033571985587930538154988735495904563174301423035541881363789084102662282260148522923507451117044328208484928306827175497649004057732955739215706 | CO_1064025521103357198558793 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
N16Si12 | N4Si3 | A4B3 | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
]
| [
"N",
"Si"
]
| [
0.5714285714285714,
0.42857142857142855
]
| 2 | 28 | [
[
7.660308,
0,
0
],
[
-3.830154,
6.634021,
0
],
[
0,
0,
5.85017
]
]
| [
[
-1.30437021,
5.64113547,
2.14891878
],
[
-1.2843023,
5.62258071,
5.14321791
],
[
2.1614589,
1.62194509,
0.76470638
],
[
2.21995243,
1.61077188,
3.75858341
],
[
4.10257286,
3.94457071,
0.71104692
],
[
4.32415405,
3.84225878,
3.71269345
],
[
-0.35415772,
2.7409023,
2.18798903
],
[
-0.39924445,
2.67859451,
5.04244136
],
[
1.67337934,
4.98937555,
2.31498557
],
[
1.6116075,
5.01256019,
5.15626689
],
[
5.15100421,
1.1106065,
0.6395985
],
[
5.13967967,
0.97454339,
3.56984949
],
[
-0.0206895,
4.4980021,
2.17796002
],
[
-0.00888979,
4.42919616,
5.0190914
],
[
3.85791833,
2.22393984,
0.782193
],
[
3.806868,
2.19694701,
3.74553653
],
[
4.99937875,
4.51890351,
2.16432363
],
[
4.94536749,
4.54431427,
5.09341441
],
[
-1.2040633,
6.46307395,
0.66564352
],
[
-1.29249972,
6.52258975,
3.70223112
],
[
2.49479973,
4.58935755,
0.8088806
],
[
2.4696129,
4.64080551,
3.71345449
],
[
1.29986644,
1.98765015,
2.25411449
],
[
1.1347467,
1.76861023,
5.13116995
],
[
-1.11144336,
2.15942983,
0.67430674
],
[
-1.34165147,
2.36979821,
3.5930467
],
[
5.20398711,
0.07731076,
2.13197839
],
[
5.28594226,
0.1108856,
5.04516765
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11998079159040877359888407916991369762658719466062909918735260096133997390118863392872953346887233953604161879394344157170112110554007442414406043996879100 | 1 | VASP | DFT-PBE | null | [
[
-0.00203093,
-1.88162026,
1.78729977
],
[
-0.44558742,
-3.63538242,
-2.80102395
],
[
-0.02370811,
-0.7682886,
-0.26169654
],
[
-1.76646413,
-0.69194656,
-1.23931038
],
[
1.15164317,
1.28293371,
0.86979351
],
[
-1.74277822,
1.34175389,
-2.57152143
],
[
0.60287754,
0.9784438,
-0.99405871
],
[
1.15718335,
1.13725404,
0.60119868
],
[
-1.65299104,
0.36793187,
-2.59381297
],
[
0.49514093,
-0.13225891,
0.29092176
],
[
0.94794825,
-1.17380526,
1.02010441
],
[
-0.47811311,
2.14927038,
0.59360867
],
[
1.16658638,
-2.12882179,
0.02023214
],
[
-0.00107333,
-1.19995492,
0.85929591
],
[
-1.73335912,
0.08505322,
-0.40155097
],
[
0.89357926,
-0.22885769,
-0.28184045
],
[
-1.63467846,
-0.63581759,
0.13938648
],
[
-0.07909025,
-0.05322429,
2.16844307
],
[
-1.07622413,
3.864402,
2.81549324
],
[
-0.2804591,
0.46721856,
-1.76198693
],
[
-0.60934492,
-0.10918951,
-1.06670444
],
[
2.49536712,
-1.76411965,
1.07967331
],
[
-0.14005154,
-0.0044994,
-0.12855121
],
[
1.49534779,
1.34535883,
0.32953869
],
[
-0.14408384,
0.31497468,
0.92513789
],
[
1.18010237,
-1.2966945,
0.09788518
],
[
0.42198871,
1.51774559,
-0.56123982
],
[
-0.19669625,
0.85385595,
1.06509359
]
]
| null | []
| null | null | null | -225.944705 | null | 2.016438 | 4.900904 | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} | MD_3220989785209901592711512 | 2024-08-16T15:22:15 | 7050763321919074166352134230721861120679620723254096826227233292517128305134247946979030592464663332551862679823379429596232421558373576031459698455280268 | PO_7050763321919074166352134 | null | null | null | [
"sait_semiconductors__SiN__Testset_1938",
"sait_semiconductors__SiN_raw__SiN_compound__50_348"
]
| [
"DS_piuigd7monq9_0",
"DS_orfjpdomkekx_0"
]
| 2024-01-09T22:28:50 | 10643178639372552755351278032833609586331057453730851652256257229142437792831247194687416911236332055037825654295483776151907665054044795944922778435497747 | CO_1064317863937255275535127 | SAIT_semiconductors_ACS_2023_SiN_test | [
"Geonu Kim",
"Byunggook Na",
"Gunhee Kim",
"Hyuntae Cho",
"Seung-Jin Kang",
"Hee Sun Lee",
"Saerom Choi",
"Heejae Kim",
"Seungwon Lee",
"Yongdeok Kim"
]
| Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. | [
"N",
"Si"
]
| 2 | 2,866 | 2,866 | 165,559 | 0 | 2,866 | 0 | 2,866 | 0 | 2,866 | -408.757651 | 101,505.996295 | 0 | 2024-01-09T17:25:14 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.5054874697237842,
0.4945125302762157
]
| CC-BY-4.0 | {'source-publication': 'https://openreview.net/forum?id=hr9Bd1A9Un', 'source-data': 'https://github.com/SAITPublic/MLFF-Framework', 'other': None} | 10.60732/821cd3a8 | 5379222488731232474065818935083215619567719477998206979674951717033005349244398370597679456677122034303449711471369555995274529375253468524541290688375469 | DS_orfjpdomkekx_0 | SAIT_semiconductors_ACS_2023_SiN_test__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_orfjpdomkekx_0 |
End of preview. Expand
in Data Studio
Dataset
SAIT semiconductors ACS 2023 SiN test
Description
Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, Seung-Jin Kang, Hee Sun Lee, Saerom Choi, Heejae Kim, Seungwon Lee, Yongdeok Kim
Publication
https://openreview.net/forum?id=hr9Bd1A9Un
Original data link
https://github.com/SAITPublic/MLFF-Framework
License
CC-BY-4.0
Number of unique molecular configurations
2866
Number of atoms
165559
Elements included
N, Si
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Kim, G., Na, B., Kim, G., Cho, H., Kang, S., Lee, H. S., Choi, S., Kim, H., Lee, S., and Kim, Y. SAIT semiconductors ACS 2023 SiN test. ColabFit, 2024. https://doi.org/10.60732/821cd3a8
- Downloads last month
- 5