SAIT Semiconductors -- ColabFit
Collection
Datasets from SAIT Semiconductors (https://github.com/SAITPublic/MLFF-Framework) in ColabFit format • 10 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001155811995806479993028 | 10011558119958064799930285666882306984675752905714932489458312561498963817020804901620223780728147218845523687198907466722529452181420385985706823507954704 | 2025-04-16T20:10:30 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -1,004.885799 | [
[
0.37219523,
0.58672213,
0.04636609
],
[
-0.21233833,
0.2780932,
-0.14498201
],
[
-0.4197257,
0.26553243,
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],
[
-1.29002702,
0.27395004,
0.58515762
],
[
-0.48801673,
-1.78901951,
-0.82394012
],
[
0.84222763,
-0.49020... | [] | null | null | null | null | null | null | 4.151215 | 1.287193 | null | CO_4492538736221958047901615 | 4492538736221958047901615875453330324595223918648054646807246909225743557211762386109985423761008335190587788003880742426355193626322793531464493092603186 | 1905702804547217887374481983981506758021569475675399414548058882853718801916896759606725129692521267915152950805371651689777868014228527010666896949457082 | [
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0,
0
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[
0,
16.40618992,
0
],
[
0,
0,
16.40618992
]
] | [
[
15.86756224,
15.14576994,
0.62414396
],
[
1.39294902,
1.38738683,
7.41214024
],
[
15.58280804,
0.46619304,
11.74263216
],
[
0.18476175,
5.44336496,
16.310185
],
[
15.22339567,
6.2429162,
6.31871034
],
[
0.00357557,
6.68360156,... | [
true,
true,
true
] | Si214 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
... | 214 | 1 | 3 | [
1,
1,
1
] | [
"sait_semiconductors__SiN__Testset_2789",
"sait_semiconductors__SiN_raw__Si_Only__105_108"
] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
PO_1001208239326586896771773 | 10012082393265868967717731177119906814649665237034414554355809538222280535636460033118202716683163283759083628997966989608647889366306125167462837274282033 | 2025-04-16T18:13:31 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -340.548349 | [
[
-0.01351036,
0.01076608,
-1.47564326
],
[
0.55219045,
-0.12429458,
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],
[
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0.43230284,
1.67091064
],
[
-3.06070382,
0.93723818,
2.96171265
],
[
-2.01386478,
1.80077155,
-3.18305885
],
[
1.94052081,
1.0201... | [] | null | null | null | null | null | null | 7.359546 | 3.036751 | null | CO_8822328565282703590901975 | 8822328565282703590901975918674821902187089483438291121514306598154531052189137453637349021683920199641057275835116290506298592606210293276602748629201100 | 10500161749520016768427455146039514826855683215235156501337701542338562639676718397792634457738794886954157600454795806727229082964406891457500608236533479 | [
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[
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[
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] | [
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[
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[
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[
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[
4.64597752,
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4.79571255
],
[
1.87337657,
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... | [
true,
true,
true
] | N24Si24 | NSi | AB | [
"N",
"Si"
] | [
0.5,
0.5
] | [
7,
7,
7,
7,
7,
7,
7,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"sait_semiconductors__SiN__Testset_1435",
"sait_semiconductors__SiN_raw__SiN_compound__22_198"
] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
PO_1001339085384967179378830 | 10013390853849671793788301461874192182346599199262038926320554157980844115031880702554233172575658297009874914917914286529371277347048953556973248516706085 | 2025-04-16T18:47:29 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -226.940789 | [
[
-0.20411581,
1.05537353,
-2.25712443
],
[
0.67522193,
-0.25362939,
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],
[
-0.01681093,
0.4896903,
1.39382202
],
[
0.00876579,
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1.80995651
],
[
1.45196926,
0.35574481,
0.07991656
],
[
-2.07343844,
-0.554633... | [] | null | null | null | null | null | null | 3.729317 | 1.967291 | null | CO_1124183536884849328517569 | 11241835368848493285175692186947750557684354984083463338690883559750917365687912388988553748942281315610948736033613393795677522251554180948552487544443396 | 10227139702287009942399257228481779478981303923225260795431405425811081664383559014304458242573625639318675790989560294101732871963589527984474519671660150 | [
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0
],
[
-3.904594,
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0
],
[
0,
0,
5.659951
]
] | [
[
2.38805432,
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4.09505237,
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0.92525172
],
[
0.28055448,
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... | [
true,
true,
true
] | N16Si12 | N4Si3 | A4B3 | [
"N",
"Si"
] | [
0.5714285714285714,
0.42857142857142855
] | [
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | 3 | [
1,
1,
1
] | [
"sait_semiconductors__SiN__Testset_1675",
"sait_semiconductors__SiN_raw__SiN_compound__44_1029"
] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
PO_1001504418319182287047149 | 10015044183191822870471494822702093072269117392362410043533431738964709904675525257130622180119894017806256890729016471147784197294655038349419026761012832 | 2025-04-16T15:23:12 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -224.361977 | [
[
0.09246866,
0.45745108,
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],
[
-0.10402764,
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0.90555518
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[
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],
[
0.55919472,
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],
[
0.12985921,
-0.0941379... | [] | null | null | null | null | null | null | 1.794778 | 1.033904 | null | CO_4217711679483475499544429 | 4217711679483475499544429346928736243784917223563258315176220068548386873988106698892055920848032858250587469144713240673764055255908528417017091972515383 | 9871207409226683605863609700104849668576509618322724379198228392726616966153390872198890252831371493370722181734270618371346521104438071660739992121165551 | [
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[
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[
6.90217579,
5.57892409,
... | [
true,
true,
true
] | N16Si12 | N4Si3 | A4B3 | [
"N",
"Si"
] | [
0.5714285714285714,
0.42857142857142855
] | [
14,
14,
14,
14,
14,
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14,
14,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | 3 | [
1,
1,
1
] | [
"sait_semiconductors__SiN__Testset_2082",
"sait_semiconductors__SiN_raw__SiN_compound__55_357"
] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
PO_1000049637534674165868993 | 10000496375346741658689936585016607511822776263696272255592027742403088621137799113471587368781802328013192263840929398706337877686940856133849795910505595 | 2025-04-16T15:43:08 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -355.429972 | [
[
0.21988028,
0.32510517,
1.38060974
],
[
-0.62419303,
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[
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[
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],
[
1.29321281,
-2.1033898... | [] | null | null | null | null | null | null | 3.538663 | 1.682625 | null | CO_5313074641274150856276290 | 5313074641274150856276290427494215717715481877659908717559204131881673381127585615223255455419362079893375204220774181289609068207092722177075061407951090 | 7098462933801383461845822548344823125085840783383510590889169723176435024673111209379169488428748006951250624309260878154554596850938170149298140356751429 | [
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[
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[
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... | [
true,
true,
true
] | N24Si24 | NSi | AB | [
"N",
"Si"
] | [
0.5,
0.5
] | [
7,
7,
7,
7,
7,
7,
7,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"sait_semiconductors__SiN__Testset_940",
"sait_semiconductors__SiN_raw__SiN_compound__19_4215"
] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
PO_1000258816707187379639553 | 10002588167071873796395531674180694586067253946181328199327010708294611405772898466861324018942178494183901107577692131218999163357383748660246180970436011 | 2025-04-16T16:20:57 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -703.316686 | [
[
-0.70883578,
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[
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[
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],
[
-0.17477406,
-0.0293... | [] | null | null | null | null | null | null | 3.271145 | 1.170288 | null | CO_7462452213835785996108361 | 7462452213835785996108361967143704348984436274010987573082604656783906906192679036727003034235073411055772241090099097921860082334839385739127260965905408 | 6894095567631405362593734855361600305763440490664190644704565593660745902160895627869048363510912884029186776388278579490396821563411489142814468641842689 | [
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],
[
4.12534447,
5.50149563,... | [
true,
true,
true
] | N48Si48 | NSi | AB | [
"N",
"Si"
] | [
0.5,
0.5
] | [
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14,
14,
14,
14,
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7,
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7,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"sait_semiconductors__SiN__Testset_2359",
"sait_semiconductors__SiN_raw__SiN_compound__73_558"
] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
PO_1000202598242769334872084 | 10002025982427693348720841722789328218578239098605645912117792838385725148406393120539304411656276731278588435479261798934005149360810518136916411115118937 | 2025-04-16T20:57:06 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -706.793535 | [
[
0.0070445,
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],
[
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[
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[
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[
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0.0014472,... | [
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[
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]
] | true | null | null | null | null | null | 0.030465 | 0.008497 | null | CO_1285326073998579352220675 | 12853260739985793522206752021373321583949673347176233041637053102293398469689650240460049120084114687747538243109121251285018501902418759644142680576018701 | 3365498936886739273566090352431450759732971264253853427178633123599453927786193405134208104173721715259662863853667591160596351574555352922980534012860180 | [
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true,
true
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1
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[
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7,
7,
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7
] | 48 | 2 | 3 | [
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1
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[
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14,
14,
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14,
14
] | 48 | 2 | 3 | [
1,
1,
1
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[
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[
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] | 32 | 1 | 3 | [
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[
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[
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true
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
PO_4913406259958219553140347 | 4913406259958219553140347216795907228758384589685220034752195491842439128411998752654695070016175178628894610285918322893247109440840017503850227326874164 | 2025-04-16T18:47:54 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -1,115.694009 | [
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[
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[
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true,
true
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7,
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7,
7... | 168 | 2 | 3 | [
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1
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PO_4915201268141379180726680 | 4915201268141379180726680261426391488219011259998639223679563721035756232940114645609088057736358996885060663670551828630540673003330587672301777424137039 | 2025-04-16T16:07:25 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -223.029635 | [
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[
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1.12908... | [] | null | null | null | null | null | null | 5.475085 | 2.717541 | null | CO_1205049926885881376539469 | 12050499268858813765394691954331256035661838415633717290612981954900108617887309166964182703349452284485430437193564904409607844322904519509159202816213451 | 1012133843468991280553710146090516301003060437901085744365194224668476817491678688544296641959272816620993413482259016624178792318890662523003552695220854 | [
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[
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true,
true
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7
] | 28 | 2 | 3 | [
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1,
1
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PO_4916317445349728305697423 | 4916317445349728305697423663164168557086674669940731241441493583340732225864525685093592652567112975931588149650175764559154939147195370475362763480238939 | 2025-04-16T20:48:22 | DS_orfjpdomkekx_0 | 1 | VASP | DFT-PBE | -356.685037 | [
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[
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[
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[
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[
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[
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[
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[
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14
] | 48 | 2 | 3 | [
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1
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14
] | 48 | 2 | 3 | [
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1
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[
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true
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7
] | 28 | 2 | 3 | [
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1
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[
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[
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7... | 64 | 1 | 3 | [
1,
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"sait_semiconductors__SiN__Testset_2820",
"sait_semiconductors__SiN_raw__N_Only__108_237"
] | null | data/MD/1512/MD_3220989785209901592711512.json | null | null | null | {"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"} |
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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
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/10.60732/821cd3a8This dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
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.
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
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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