DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format • 18 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_1002331928185462061359253 | 10023319281854620613592532655530945937650523390309290583477571763275559005088682100545025994700264556870118579016383486520746824652541352017475188106339710 | 2025-04-16T20:58:52 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.799906 | [
[
-0.65125303,
0.73849985,
-0.53389439
],
[
-1.59051236,
-1.76443592,
-0.51593818
],
[
0.84922773,
0.91947792,
-1.09973325
],
[
0.29161835,
-0.17834944,
-0.89231593
],
[
-0.53204251,
0.32332033,
-1.73011722
],
[
1.77519438,
0.59... | [] | null | null | null | null | null | null | 6.334479 | 2.539896 | null | CO_2712637239361304175889900 | 2712637239361304175889900168341119200331549744921030620416691191095980648901681329886240106738765123331231074153170768389689026093704211492555268597058012 | 765399947849745046748734569688090600446509248775866351431465651578733356862298349105367384384289885002256623595701056456468339920802009112652804748569701 | [
[
7.0469,
0,
0
],
[
-3.523449999999998,
6.102794417928561,
0
],
[
0,
0,
5.54467
]
] | [
[
5.32344,
3.43551,
-0.0197396
],
[
1.50912,
2.88284,
2.07273
],
[
0.348596,
5.83454,
3.68348
],
[
6.12355,
1.40874,
5.45642
],
[
2.9189,
4.50354,
1.95572
],
[
1.69717,
0.214974,
3.6404
],
[
5.707,
2.4505,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4937147672307848368110139 | 4937147672307848368110139192175788983945719767298109545506855569762274845532416627034804775906453893943872708819604094593591063957637072631497550443137695 | 2025-04-16T16:43:24 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,199.769352 | [
[
-0.58943517,
1.57491795,
-0.2634937
],
[
0.78242959,
-0.12715756,
0.42296876
],
[
-1.8105596,
-2.11729514,
-1.27409295
],
[
0.77493458,
0.25241289,
0.27752643
],
[
0.60316219,
-5.61436447,
-1.49387102
],
[
-0.48411743,
0.38046... | [] | null | null | null | null | null | null | 6.543571 | 2.551095 | null | CO_5499741431262383046896232 | 5499741431262383046896232287204795045188779083438788199403688316371884324223761054112800142255188103650532968447104064561171528854399522170235937553615691 | 9289874882719156802533173379707767677193033613156895650469319254147212370991957135918372711211455960347790070785295143502722458108869185096498364747391423 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.31738,
2.07225,
0.183736
],
[
3.32497,
3.75384,
2.08914
],
[
0.0575024,
6.75483,
3.26403
],
[
6.14952,
0.925431,
5.57466
],
[
1.93597,
5.52658,
2.01018
],
[
1.59521,
1.15316,
2.30101
],
[
5.23338,
1.67418,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1005473353979931094195975 | 10054733539799310941959759057120350340943026176418511424250363704699090277972330290805276378412978673071325898502893347083442399808068965965408752615332920 | 2025-04-16T21:23:51 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.288037 | [
[
-0.29165498,
0.09265281,
1.42682476
],
[
2.70340539,
-0.81079385,
-0.7242366
],
[
1.79127941,
-0.74895686,
-2.37137449
],
[
-3.00163186,
-1.98866014,
0.99985494
],
[
2.20485167,
-1.85324051,
2.57919629
],
[
0.06632377,
1.49377... | [] | null | null | null | null | null | null | 7.995255 | 2.870932 | null | CO_8101923626222129423141090 | 8101923626222129423141090267457636975708939294640847758174569934929947313053767836669315562715551982535063507761045533268966153855430613458275461412131336 | 5681181264124597555199353331212181891813499918200759556126683774573339744040270489017904504461996309481145046269229263712909909987875553539489980439301418 | [
[
4.8827,
0,
0
],
[
0,
11.26475,
0
],
[
-2.245963765504162,
0,
4.8349788347977665
]
] | [
[
-1.42624,
9.56986,
4.08553
],
[
4.2203,
2.25759,
0.623845
],
[
0.379162,
4.02178,
3.32269
],
[
2.22208,
7.4077,
1.87353
],
[
1.53068,
10.6595,
3.84798
],
[
0.972723,
0.764554,
1.04022
],
[
2.45209,
4.69958,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1012782283108207746649474 | 10127822831082077466494740891147127175451544930203980736963975204379832017980979109118605174407185768869862249476546157441489434681071296078946803146586364 | 2025-04-16T17:12:12 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.42639 | [
[
-2.5417547,
0.82354624,
1.28622407
],
[
3.22560466,
-0.07791488,
-0.61163161
],
[
0.31149572,
1.11475952,
-0.08390588
],
[
-4.58017328,
-2.78496504,
0.78583753
],
[
0.51528753,
-1.69175558,
3.26716735
],
[
-1.41415954,
1.14508... | [] | null | null | null | null | null | null | 5.417708 | 2.544163 | null | CO_6853485055661698332925106 | 6853485055661698332925106293144539846018180930645987960799059786700823399537189184388042318239629849643653233870833384934755575990800765095019560616434466 | 9255760447084014535116262140131732893798999144664410183927119261410690020394490118952111864663993178872693596516922669655550708577712929018552589506349244 | [
[
4.95029,
0,
0
],
[
0,
11.42067,
0
],
[
-2.2770506875600245,
0,
4.901900934115501
]
] | [
[
-1.27918,
9.58958,
4.39118
],
[
3.99047,
1.6624,
0.708661
],
[
0.228998,
4.03867,
2.93321
],
[
2.38321,
7.74871,
1.82849
],
[
1.75989,
10.5625,
3.77291
],
[
1.09784,
0.989817,
1.37535
],
[
2.31066,
4.63533,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4455758276229084862783094 | 4455758276229084862783094785136285039835366857846332040495299617211793638063936552741394564958289639944916832411139302583706761614487398001652264442702148 | 2025-04-16T21:13:01 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.990999 | [
[
0.69730073,
-1.55444376,
-0.07649348
],
[
-0.26761932,
-0.01422494,
-0.12923065
],
[
-3.2736613,
-0.17538591,
-2.17199165
],
[
0.12888574,
-0.72405435,
0.19481777
],
[
-0.73679311,
-1.50662705,
-1.33279134
],
[
2.27974606,
0.5... | [] | null | null | null | null | null | null | 9.956428 | 2.899149 | null | CO_3277034012359908874824858 | 3277034012359908874824858906157867159252370474227634705741093256238752842531397609186926954990519625828987803917334218835987269698306677332772254804590306 | 3837398664718102186798252915492056939583992306098456106591565062516584737974648202971203167971175145165452956307750919484070317913171632627823466884370996 | [
[
6.91001,
0,
0
],
[
-3.4550049999999985,
5.984244200404509,
0
],
[
0,
0,
5.43695
]
] | [
[
5.11903,
3.22785,
0.0294298
],
[
1.54878,
2.62804,
1.72838
],
[
0.225634,
6.14008,
3.94512
],
[
6.30464,
1.30838,
5.42459
],
[
2.46514,
4.65413,
1.73755
],
[
1.41564,
-0.0068274,
3.70717
],
[
5.73164,
2.2621,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4476614875359827599660461 | 4476614875359827599660461774342193684890262932819104818182342452436693029240938012963765408266621252779932265014687533212606231083695638489633852310026750 | 2025-04-16T17:52:48 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.065879 | [
[
1.31568493,
-1.05949516,
-1.11577261
],
[
0.87941621,
3.46694945,
-1.708972
],
[
-3.25986249,
0.73737325,
-1.60958877
],
[
-2.13325081,
2.6195879,
-3.04061623
],
[
-2.25592022,
-3.62749667,
-1.75585872
],
[
4.13670372,
-0.7972... | [] | null | null | null | null | null | null | 5.356254 | 2.837853 | null | CO_8345938243811511262417137 | 8345938243811511262417137220722160989322608351743502526942631725055952836244387222777916064093255541071214087313114824771321590309732434476058480653813246 | 10721059603565505507638450127262366657813318039711328927649622440387098735587633344739244514200464598491371621895784554318939228919707077397894131442864697 | [
[
6.87493,
0,
0
],
[
-3.4374649999999987,
5.953864029239751,
0
],
[
0,
0,
5.40935
]
] | [
[
4.74923,
3.0389,
0.0956097
],
[
1.59941,
2.79284,
2.01646
],
[
0.369797,
5.5367,
3.53847
],
[
6.33536,
1.4308,
5.50864
],
[
2.70669,
4.87169,
1.936
],
[
1.50962,
-0.027906,
3.45345
],
[
5.57203,
2.31288,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4483612410988622475208443 | 4483612410988622475208443956847934743422448845824919113723144452008094560786775468688456693203998990180055354869426322766089338244161806627687204303239817 | 2025-04-16T18:08:07 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,939.632358 | [
[
-0.06702584,
0.72817965,
0.11313261
],
[
0.18618014,
-0.51166798,
1.75065793
],
[
-0.91481045,
-0.40359449,
-5.12289964
],
[
-0.48731432,
-0.42127285,
-1.98673079
],
[
-3.08319022,
-0.24469615,
-0.02178969
],
[
2.7607149,
-0.9... | [] | null | null | null | null | null | null | 7.490201 | 3.283209 | null | CO_1183060859308812240597877 | 11830608593088122405978770800831211911829038016143583928203442439392746585137626179093104145627776673400127965209557999430944115102075093420522710860713125 | 8434563951124755313391875647189146603007044396863852791570889346427274403653677493092747310797347610543962582655644527023855126103718409516278100422611885 | [
[
11.33896,
0,
0
],
[
0,
5.96058,
0
],
[
-3.178215941167828,
0,
4.401845285934831
]
] | [
[
5.47295,
4.57085,
3.68579
],
[
2.94321,
1.22234,
0.654572
],
[
8.34574,
1.77531,
0.858797
],
[
-0.395546,
4.09501,
3.6404
],
[
10.3678,
4.66839,
0.705478
],
[
-2.07307,
1.56727,
3.82737
],
[
3.47593,
1.63793,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_4493240376741190778098784 | 4493240376741190778098784481907738236861129537404945469152932805855245999871158967527473036975265354477570095639541772349832800059644550651670266256871168 | 2025-04-16T20:03:53 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.384424 | [
[
3.59047732,
-3.59033036,
-2.59513565
],
[
1.37196909,
1.34969922,
-1.57609159
],
[
0.73249953,
-0.49398936,
1.26514714
],
[
-2.38020986,
2.87968379,
-2.37821073
],
[
-0.70420786,
-2.30426847,
-1.38649709
],
[
1.60909072,
-0.55... | [] | null | null | null | null | null | null | 5.702344 | 2.743784 | null | CO_4631523984506648111807483 | 4631523984506648111807483780020843929024492013833331582517708293885373011896226140437491120876567858435123221173928699438432580572352729748002061745352711 | 1889454637303226373091861666102995223973456080138926406146439374148172366629681459438905841163348024837437897930143468562776323893469200704845821946057381 | [
[
6.87493,
0,
0
],
[
-3.4374649999999987,
5.953864029239751,
0
],
[
0,
0,
5.40935
]
] | [
[
5.03722,
3.25979,
0.0671798
],
[
1.47369,
2.78336,
1.89248
],
[
0.189089,
6.03309,
3.79818
],
[
6.40991,
1.35627,
5.3519
],
[
2.59661,
4.73103,
1.76022
],
[
1.39399,
-0.118217,
3.57696
],
[
5.7662,
2.37205,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4528796060138762850326033 | 452879606013876285032603338448487297547459371335126085408282382215536163061902502851642786591076823847572440756050075471421378392542844222575151340829949 | 2025-04-16T20:42:26 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.917235 | [
[
-0.92196564,
0.04671371,
0.3421955
],
[
1.13449802,
-0.70938254,
-0.52222486
],
[
1.97648745,
1.11645407,
-0.29395307
],
[
-0.0902831,
0.09503125,
0.56296205
],
[
1.77787011,
-0.96465935,
2.59184184
],
[
1.21912476,
-0.7802142... | [] | null | null | null | null | null | null | 7.049567 | 2.680834 | null | CO_1297181302740045248194527 | 12971813027400452481945278657300480263384995993453312643080561360515517367851918937761788509028572850453944628054698281659716863135675523844678415223381573 | 302385111161422759318068003473264599702345828729468239670572194946557303435427679306868799398166149533126471624949289227460825409515149639214178036110004 | [
[
4.95029,
0,
0
],
[
0,
11.42067,
0
],
[
-2.2770506875600245,
0,
4.901900934115501
]
] | [
[
-1.20697,
9.8038,
4.43146
],
[
4.01753,
1.88356,
0.56925
],
[
0.225544,
3.99683,
3.02892
],
[
2.18493,
7.51379,
1.64839
],
[
1.70502,
10.3998,
3.68674
],
[
0.958066,
0.871848,
1.11595
],
[
2.24622,
4.67927,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1052442713899484607790456 | 10524427138994846077904564457852010704127549630800631906943101909989217235289698128571436019396975031455166668741031890083798132698448586457239499162595958 | 2025-04-17T18:37:27 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.35407 | [
[
0.80365994,
-1.53202098,
0.12097721
],
[
2.00803288,
3.51703499,
-3.93481319
],
[
-2.98179954,
0.06085625,
0.4749563
],
[
-0.30686618,
1.71639498,
0.08398284
],
[
0.27207387,
-0.05224512,
-1.75539026
],
[
-3.06822575,
0.072654... | [] | null | null | null | null | null | null | 8.229199 | 2.713649 | null | CO_1278555420762291518072558 | 12785554207622915180725587104739902513794105082983779923806827123778355038570378487652143966246000258394151701262716983312040347554083354170656079928634289 | 12018612600708637345015264938811597503009342718204916323049663961779863142107555426787590732113565492968080544784009658315865690125470939832040565528084331 | [
[
6.91001,
0,
0
],
[
-3.4550049999999985,
5.984244200404509,
0
],
[
0,
0,
5.43695
]
] | [
[
4.95373,
3.42504,
0.0235675
],
[
1.44072,
2.67638,
1.99984
],
[
0.448871,
6.07973,
3.67215
],
[
5.99975,
1.38124,
5.3745
],
[
2.60078,
4.61032,
1.82047
],
[
1.62731,
-0.230134,
3.58591
],
[
5.5611,
2.50253,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1055118924481314268569056 | 10551189244813142685690560310327865923090888357118397813923049698423631704161529382633365941011105929378561954712144747278576645159438797353838926992744462 | 2025-04-17T18:37:27 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.630328 | [
[
-2.20623011,
1.54995572,
-0.62626195
],
[
0.77252469,
-0.59554577,
0.20815495
],
[
1.69818439,
1.00814094,
-1.14646512
],
[
-2.90681574,
-0.15839932,
0.55570216
],
[
0.83284698,
-0.77613154,
0.24708089
],
[
-1.16324878,
1.0104... | [] | null | null | null | null | null | null | 7.913579 | 3.088519 | null | CO_1681820387420422775290070 | 1681820387420422775290070628845579532628860906798027024102594023878945771679044793176595623249726459742756913025693221996021038625492385268781100527099091 | 3327644719413955782007502220778353115350192512383387751914830765286228044645040188912172455000340446076462312654221678275697041450701852723758365401418477 | [
[
4.95029,
0,
0
],
[
0,
11.42067,
0
],
[
-2.2770506875600245,
0,
4.901900934115501
]
] | [
[
-1.68552,
9.31597,
4.23933
],
[
4.08604,
2.07956,
0.378589
],
[
0.494487,
4.09383,
3.20106
],
[
2.39175,
7.32134,
2.12634
],
[
1.38133,
10.4786,
3.60594
],
[
1.01335,
0.922507,
0.963778
],
[
2.57084,
4.66116,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4564417320212506939476847 | 4564417320212506939476847116575949860905193287275788934766219135866395378686385589548486888593462158601755488348321930093566476860401304922885084400613416 | 2025-04-16T16:05:15 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.438335 | [
[
-0.28824245,
0.08438292,
1.93864319
],
[
-1.52005453,
0.60097156,
-2.22254537
],
[
-1.8940991,
-0.44190044,
-2.2620952
],
[
-1.37902671,
-0.19607101,
-2.61158621
],
[
0.25799425,
-0.5202401,
0.44058131
],
[
-0.82304695,
0.1101... | [] | null | null | null | null | null | null | 9.279777 | 2.709043 | null | CO_1754316741934274537554072 | 1754316741934274537554072164803584186000866240949932053288168393793594841764602297378170973896757862275392209383055487665467295758583373396173696291446794 | 3965593191080527015826665294524387480912185121277790265461247479836988236165602089764116155200827523444307991652708025857583522576682474798806261447420974 | [
[
10.96688,
0,
0
],
[
0,
5.76499,
0
],
[
-3.0739300903364044,
0,
4.257408850724161
]
] | [
[
5.39111,
4.76518,
3.51443
],
[
2.596,
0.880485,
0.721983
],
[
8.00295,
2.01822,
0.739576
],
[
-0.111007,
3.69275,
3.62715
],
[
10.1221,
4.65852,
0.696476
],
[
-2.15312,
1.32652,
3.5045
],
[
3.25925,
1.4774,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1057799268647515364430715 | 10577992686475153644307158312987005735263448490413417059342257199796419661809806315360349153097630809236275964014467674754001763082282923982049050662006573 | 2025-04-16T18:16:20 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.602251 | [
[
-0.7380424,
-0.33910765,
3.16967049
],
[
-0.64953725,
-0.39565636,
-0.54193667
],
[
1.25111539,
0.54790389,
3.24726413
],
[
1.29016608,
-0.05140503,
4.23521145
],
[
-3.76889695,
-0.03581226,
-0.00010155
],
[
-2.80192365,
0.269... | [] | null | null | null | null | null | null | 7.103654 | 2.733571 | null | CO_5583900649884060698103558 | 5583900649884060698103558038504289818680830329052017692384050484086288595343715979752312940537284540846885886507655483568254702593789106828636018749248095 | 9606438541755157142175373812664133044380128545691352696818363206693050089627836096336296693116367787198383728907460187111788375378919563793358007567759066 | [
[
10.96688,
0,
0
],
[
0,
5.76499,
0
],
[
-3.0739300903364044,
0,
4.257408850724161
]
] | [
[
5.39784,
4.78136,
3.43043
],
[
2.62524,
0.902614,
0.705505
],
[
7.95709,
1.98201,
0.713524
],
[
-0.055451,
3.77052,
3.49134
],
[
10.1028,
4.62772,
0.685532
],
[
-2.10707,
1.4176,
3.63821
],
[
3.26703,
1.68392,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1057563608773000216168824 | 10575636087730002161688247564522401848638921768210731290585111250637369930666208184834519431889233928192281987107331325122107526656027434437020243085132844 | 2025-04-16T17:14:02 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,943.87414 | [
[
-3.0894645,
0.96242117,
0.82862497
],
[
1.41628979,
-0.33203125,
-1.45209249
],
[
0.79638865,
0.62423278,
-0.21747386
],
[
-3.09882918,
-1.14586888,
1.03309752
],
[
1.92939192,
-1.50921829,
1.26534426
],
[
0.01228862,
0.955528... | [] | null | null | null | null | null | null | 3.461654 | 1.55774 | null | CO_6137122476445907573185232 | 6137122476445907573185232777610103490605827394897817153822611683678481910597944690396676069501891113633883783374703343819193026579561383634357481916968634 | 11797669971379705482945916349415657988042572412724635755218978187494320830636237786158194406037462697413185566577785596302990335159725527969636770018599537 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.48322,
9.49697,
4.09444
],
[
4.12602,
1.80501,
0.882324
],
[
0.386318,
4.00265,
3.01274
],
[
2.25301,
7.42702,
1.69506
],
[
1.44708,
10.4986,
3.71195
],
[
1.08047,
0.770435,
1.27
],
[
2.37159,
4.84739,
3... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_4609959059483377696870077 | 4609959059483377696870077505709782347254230469816706361422637293949429509202915935861090296171157733265900395656310789858082819011425431100165813146301833 | 2025-04-16T21:17:32 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,207.697749 | [
[
0.78950078,
-1.65653008,
-0.95569962
],
[
1.16712435,
1.31594919,
-0.57478532
],
[
-1.3218018,
-0.39692512,
-1.65408346
],
[
-1.49965998,
1.49423392,
-0.95789292
],
[
-1.00704381,
-1.27970692,
-0.24641875
],
[
2.90645375,
1.25... | [] | null | null | null | null | null | null | 3.365189 | 1.571683 | null | CO_1066710862900414206916246 | 10667108629004142069162468387646638693729006101303648890985929599314157933074338023294847852907695668708088643143419753570308700791599902387783099120279583 | 10457940688785777132033862801015071787356136533403723906865718012992922386243600893906102902658991650300720189487851372498947190950935635460841659135250415 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.08034,
3.23839,
0.153165
],
[
1.1386,
3.03699,
1.8789
],
[
0.311438,
6.0271,
3.81611
],
[
6.33903,
1.35397,
5.44921
],
[
2.51412,
4.8572,
1.74674
],
[
1.57165,
-0.434111,
3.52176
],
[
5.62249,
2.30506,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1018891088713438611685733 | 10188910887134386116857339719137020189909017594897385471801732273862391065419648174136107715543569271944131887638255733144232779473573270301156558898159280 | 2025-04-16T16:23:19 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.367479 | [
[
-0.48227936,
1.02500434,
-1.91338533
],
[
-0.58530783,
-0.67334755,
0.3811712
],
[
-4.31683897,
1.86380296,
-1.50342998
],
[
-0.88356363,
1.01789379,
-2.41869522
],
[
-1.48731485,
-2.78641927,
-2.04155146
],
[
2.72572904,
0.57... | [] | null | null | null | null | null | null | 7.910202 | 2.999626 | null | CO_8311110046588529010661303 | 831111004658852901066130324941083446674771424096504751100837621877009879460678162726887902093060632162462422788482338141177425085835872621700622390205703 | 9320044152824122052909240548311307487682333630627985765067749947975112167080955476825292092758302753100935206124250864849870902097836306401909866349929222 | [
[
6.81567,
0,
0
],
[
-3.4078349999999986,
5.9025433638114855,
0
],
[
0,
0,
5.36272
]
] | [
[
4.94262,
3.02333,
0.332015
],
[
1.71585,
2.66608,
2.11259
],
[
0.384875,
5.55036,
3.53736
],
[
6.16875,
1.30604,
5.26937
],
[
2.67466,
4.67677,
1.85544
],
[
1.45654,
-0.135094,
3.46429
],
[
5.50312,
2.32925,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4671128413731596609918542 | 4671128413731596609918542599130893355778150947644394047767976486166858294697428476964995162178390991630851040038378932485603920910855022852541061234644320 | 2025-04-16T17:08:25 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.226906 | [
[
0.5262507,
-2.68687154,
-1.84231048
],
[
2.49024032,
2.64014317,
-2.77877008
],
[
-1.08657227,
0.493071,
-0.60471115
],
[
-1.29020468,
0.80656624,
-0.35971658
],
[
-0.57774437,
-2.29224107,
-1.9226859
],
[
3.67730691,
0.929153... | [] | null | null | null | null | null | null | 6.165683 | 2.883547 | null | CO_8882186159115987077513036 | 8882186159115987077513036789887140688653068413018121830088846378846918888261317469944615686372511379416750860536598503882146271302125032249912295351837535 | 6980426401379971141670682717943321125025569046567033220663114708963437131780946054751408888537736125638106551702138071741307325312896558479664836014340840 | [
[
6.95622,
0,
0
],
[
-3.4781099999999987,
6.024263234313389,
0
],
[
0,
0,
5.47331
]
] | [
[
5.10864,
3.28147,
0.094429
],
[
1.5429,
2.74565,
1.97357
],
[
0.434628,
5.88499,
3.87379
],
[
6.22339,
1.32606,
5.20349
],
[
2.63049,
4.74356,
1.83223
],
[
1.60344,
-0.189948,
3.73689
],
[
5.58586,
2.32785,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_4750838743517964422901058 | 4750838743517964422901058821420654898076889881133980444437251653922874931856288363281643673949708833636993111449621963183921961088299028502870440307178508 | 2025-04-17T18:26:41 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.694784 | [
[
1.14100953,
1.56448436,
3.0432739
],
[
-0.99741223,
0.52798095,
-3.15067954
],
[
-0.51404688,
-0.25840703,
-2.88705128
],
[
0.92016715,
-0.02843196,
2.24298548
],
[
-2.35604579,
0.65977262,
-0.21792446
],
[
2.1988153,
-0.27470... | [] | null | null | null | null | null | null | 6.786922 | 2.824747 | null | CO_1104234934764307272537113 | 11042349347643072725371131158081490678013986285858901315703331770415290359340357843055475328035645167106898060492501688916095446038582336043038337546656086 | 5692122021671183262165679621317551875872315642300991286825192317732447724251695956532158916769783751473256236703383580015413005333464392177601606799344130 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-3.1269364545956546,
0,
4.330822935530932
]
] | [
[
5.35899,
4.50129,
3.61349
],
[
2.83973,
1.02808,
0.742023
],
[
8.17138,
1.73848,
0.786355
],
[
-0.405093,
3.98145,
3.57177
],
[
10.2068,
4.5897,
0.748568
],
[
-2.01651,
1.39944,
3.71325
],
[
3.37403,
1.72249,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1067817993671410237662654 | 10678179936714102376626544570350869778562116955902569109276035329178092242446402791206661354123649941137906658163560368802543954673831411271387413897036088 | 2025-04-16T17:33:30 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,939.437409 | [
[
-3.955651,
-0.41805868,
0.59491355
],
[
-5.02728089,
1.29735587,
1.49185283
],
[
0.00153737,
0.34615768,
-0.13949496
],
[
-2.13201851,
0.03329737,
0.21137869
],
[
1.39465819,
-1.91932214,
1.20269643
],
[
-0.89381581,
0.5769566... | [] | null | null | null | null | null | null | 14.835481 | 3.54596 | null | CO_1232216283267724107889255 | 12322162832677241078892552033147079272411089084021709960986856386143963863068540536142324121719908900121234660048238600126195302051005150734382408242659432 | 2416137681516731161012424784964902145789536841643937507453444294587336769297802225929083961915095821847801558692313372919061695304305662624028696711801447 | [
[
5.04836,
0,
0
],
[
0,
11.64693,
0
],
[
-2.32216232346925,
0,
4.999014613407316
]
] | [
[
-1.30278,
10.1108,
4.4239
],
[
4.11423,
1.97126,
0.491821
],
[
0.358667,
3.95225,
3.04713
],
[
2.45068,
7.38347,
2.01569
],
[
1.64009,
10.7488,
3.76425
],
[
0.949323,
1.0373,
1.22391
],
[
2.37286,
4.75874,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1070496042240572281710117 | 10704960422405722817101171232642078338421108814602491898272649142725391813325193900693927431927070603928429716588088834351411733226862222176999337815250795 | 2025-04-16T17:18:49 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.555646 | [
[
0.77871355,
-1.22949707,
1.04915625
],
[
-0.38167851,
-0.07697562,
0.10361081
],
[
-3.24890621,
0.76093257,
-0.908694
],
[
0.15380005,
-0.33231103,
2.31207164
],
[
-0.96206871,
-1.49890817,
-0.64530554
],
[
1.24403886,
0.70964... | [] | null | null | null | null | null | null | 5.318211 | 2.469388 | null | CO_1087742107345650267989354 | 10877421073456502679893543116087346272980046517838559482442680950574026408899685891648281515921311885472958625521414080618277048467776523380673098324803316 | 10113612451330422682865678002484847674803779083993403855680891404901522683065629958133534874731894702191735250723989845196081976085059715343784798702143211 | [
[
6.99047,
0,
0
],
[
-3.4952349999999988,
6.053924604393005,
0
],
[
0,
0,
5.50026
]
] | [
[
5.00854,
3.32134,
0.102264
],
[
1.57104,
2.69638,
1.82477
],
[
0.496484,
5.84563,
3.6019
],
[
6.33247,
1.44053,
5.41277
],
[
2.62887,
4.68568,
1.88505
],
[
1.6779,
-0.424305,
3.50542
],
[
5.66358,
2.40541,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5014324352773072857199327 | 50143243527730728571993276714403087433622705105098012202927953821321594415558696028298527873767517595836479814821204269531535411590276755784784525349170 | 2025-04-16T16:30:02 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.411306 | [
[
1.16409596,
-0.90820366,
-1.85916779
],
[
-0.19303546,
-1.01708063,
-0.66244832
],
[
-2.08221657,
-0.3187404,
-0.90047706
],
[
0.33219853,
-0.15666579,
-1.42376399
],
[
3.06946164,
4.45980272,
0.90562557
],
[
0.41674865,
-0.69... | [] | null | null | null | null | null | null | 5.612359 | 2.485369 | null | CO_9302986035186894079941328 | 9302986035186894079941328508648150675527519007575540753460604528947625041679334099681967403266208045079315792791595254724528351463683760612671583540097977 | 11793569832766654050022071417812074110551839125723227251234905422140398676975068292765120901906905357519954637854907391647682083179799071528167331797576140 | [
[
7.157,
0,
0
],
[
-3.5784999999999982,
6.198143814885228,
0
],
[
0,
0,
5.63129
]
] | [
[
5.36814,
3.39656,
-0.0648015
],
[
1.65101,
2.88761,
2.14713
],
[
0.26332,
6.12124,
3.68616
],
[
6.37026,
1.44158,
5.65232
],
[
2.64189,
4.76477,
2.07841
],
[
1.58936,
0.173721,
3.62788
],
[
5.99131,
2.44179,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/1435/MD_7998428903418588483551435.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"} |
PO_1026301457300720995308341 | 1026301457300720995308341147923240502061552896810551205395248665745500062062938776226338630707452415926342508142017186926308665284513450701923980478679845 | 2025-04-16T18:07:55 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,922.005326 | [
[
-2.74981395,
1.44137845,
1.60259441
],
[
0.82527368,
-0.28254111,
-1.72397664
],
[
-3.36692141,
7.22070245,
-0.23656577
],
[
-4.17934221,
2.98425777,
-0.02312112
],
[
-0.42335704,
2.70626509,
2.4829574
],
[
2.19851321,
-1.2450... | [] | null | null | null | null | null | null | 13.685074 | 4.153324 | null | CO_4529060540006921247571939 | 4529060540006921247571939521933741744212563030562234012918841497636328011931500898237767708420146239387371864631080004207662706394531482022607638894112428 | 12799655601201721704698947816503383307420107623375200952645068529995356891603808636075958957274370120997462783605370713824984942892608119701011375534731135 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-0.354393,
10.0487,
1.57048
],
[
4.82693,
1.76351,
2.82158
],
[
2.67216,
1.90607,
4.03813
],
[
1.07168,
5.89658,
0.617315
],
[
1.84623,
11.1357,
3.30023
],
[
-0.945445,
0.942226,
0.950178
],
[
1.2317,
3.56136,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_5003137879233547960836653 | 5003137879233547960836653690833438949973437412333059755166116970416245172639208209585231178485494291101422359059351898627378137906056621169130093741853153 | 2025-04-16T18:07:18 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,944.529649 | [
[
-1.12177923,
-0.71376012,
0.7671738
],
[
0.82604019,
-0.1310901,
-0.3400778
],
[
-0.49092513,
-0.17213077,
-0.84833001
],
[
-2.95482076,
-1.03130742,
1.16438326
],
[
0.87858805,
-1.91643018,
2.0333149
],
[
-1.2880685,
1.197015... | [] | null | null | null | null | null | null | 3.723264 | 1.349913 | null | CO_6828920089808203972697362 | 6828920089808203972697362326664518365552692815370139761543285992637507820364319116654913079611362337539568737125945229697245487235291638711808551545032324 | 7386383018867762852990351405340002480069135713705015870499182303025879478917597840422494000659226166215706412225560315105703635631077781339644483429374452 | [
[
4.9669,
0,
0
],
[
0,
11.459,
0
],
[
-2.2846928716783785,
0,
4.918352579075844
]
] | [
[
-1.31926,
9.75843,
4.2744
],
[
3.89234,
1.78543,
0.679395
],
[
0.510459,
3.85787,
3.05951
],
[
2.40327,
7.44683,
1.92368
],
[
1.68029,
10.5763,
3.64251
],
[
0.942398,
1.01686,
1.30183
],
[
2.40755,
4.8141,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1072973699065157795992040 | 10729736990651577959920407621536688194241681778259266962619300501479409941801028815121729163744624241442723748829113785676857506900587561126619419219955774 | 2025-04-16T21:56:50 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.971864 | [
[
0.41958322,
-0.174938,
1.63112695
],
[
-0.16077686,
0.35484463,
-2.20757755
],
[
-1.74091277,
-1.73586757,
-5.08164657
],
[
-0.45988469,
0.22322982,
2.58560135
],
[
-3.11127569,
1.52121817,
-0.10078816
],
[
2.75258949,
-0.0320... | [] | null | null | null | null | null | null | 7.124874 | 2.354861 | null | CO_1094475825654117359916450 | 10944758256541173599164501194172664391431550207487597261750833806589298854639362623065578730774707507743081722553538441061510737418483426723742421142626062 | 8720506702501582019486778130342593129002241648936398430454846595810238515250448999291247861710195004626361896485508368349269875086139858335604988956051746 | [
[
11.24815,
0,
0
],
[
0,
5.91284,
0
],
[
-3.152763520207119,
0,
4.366593553108786
]
] | [
[
5.57932,
5.0151,
3.68189
],
[
2.53169,
0.989215,
0.718876
],
[
8.11924,
2.22945,
0.838481
],
[
-0.0190214,
3.9487,
3.55277
],
[
10.3985,
4.46138,
0.747639
],
[
-2.19524,
1.35004,
3.52315
],
[
3.31294,
1.41386,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1075920146438979802439934 | 10759201464389798024399344937773622954566208637385300658326943334719467378192114173105421693742346373225877616552098486747667049585232470483443811071996488 | 2025-04-16T18:04:40 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.205087 | [
[
0.32569983,
-1.69439421,
-1.48385206
],
[
0.75447594,
0.43918194,
-0.36102482
],
[
2.14375128,
0.2726595,
1.80980621
],
[
-1.47443108,
0.78275943,
-1.90670307
],
[
0.99839729,
0.66223245,
0.34840759
],
[
4.05075014,
-0.2268785... | [] | null | null | null | null | null | null | 7.858412 | 2.721252 | null | CO_1251807808885348706274543 | 12518078088853487062745431856898273477768862491838730163874925382646559335143547817354214649810006519775490879086724840005342851585542857011328106661226322 | 11146997205141866963854665599229862780771159878834260251305676883923296638909456247197654159930162507403435198678382574697185031389218246210480306650233880 | [
[
6.87493,
0,
0
],
[
-3.4374649999999987,
5.953864029239751,
0
],
[
0,
0,
5.40935
]
] | [
[
5.03924,
3.39184,
-0.00149017
],
[
1.51567,
2.59679,
2.01514
],
[
0.480325,
5.75609,
3.5898
],
[
6.2307,
1.50082,
5.39304
],
[
2.45591,
4.5905,
1.88861
],
[
1.62204,
-0.0500347,
3.56585
],
[
5.62127,
2.44937,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1079850504253799433500761 | 10798505042537994335007618554404431206270197880268675209396074385303004388315561327020838403475365433173898831770767593395522052071620447447702366180877611 | 2025-04-16T17:11:10 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.044339 | [
[
0.34828847,
-0.94339755,
-1.71437756
],
[
0.24686683,
-0.40805947,
0.92154561
],
[
1.59332967,
-0.13654747,
-0.29056385
],
[
-1.47971354,
1.64848755,
-1.85006261
],
[
0.15063222,
-0.6391213,
-0.25969636
],
[
-3.51796801,
-0.28... | [] | null | null | null | null | null | null | 5.924906 | 2.48225 | null | CO_2574105171747264814677761 | 2574105171747264814677761082101935414836167192978301076566458623348928761310823881220492784829631000385392042962772759332615331649720853183117450749849950 | 10267686932448887619162222114144333577184525476036283676626496480482922139864753000271853002619023088032266967238630702752123255951997603355093308955570555 | [
[
6.91001,
0,
0
],
[
-3.4550049999999985,
5.984244200404509,
0
],
[
0,
0,
5.43695
]
] | [
[
5.19243,
3.29503,
0.271583
],
[
1.22472,
2.82671,
1.83864
],
[
0.234454,
6.00675,
3.70837
],
[
6.40579,
1.43388,
5.43034
],
[
2.56774,
4.63535,
1.78616
],
[
1.58736,
-0.33266,
3.54179
],
[
5.7648,
2.46682,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1080948647775380254102121 | 10809486477753802541021216414328200578294136031060339651204041385170214716630768529705013426671328769430852825543948866075516885359722047742746979907378888 | 2025-04-16T21:23:51 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,939.482951 | [
[
0.2035259,
0.06553383,
-0.97002971
],
[
1.49262706,
-1.33051923,
0.39035446
],
[
1.46447463,
0.92474869,
-1.35515322
],
[
-2.73822437,
-0.07110788,
0.22149304
],
[
1.02297531,
-0.91337678,
1.35778726
],
[
-2.09766807,
1.798586... | [] | null | null | null | null | null | null | 9.102504 | 3.565794 | null | CO_2235980033328924994271967 | 2235980033328924994271967966120772885290892624420031658734588005764243869016946898362361359767676887708117508420768645480907615559309843281383141707716603 | 1033442841217601418474997603933301098110486923185244312611656345161049496679788097013785626330107770830811074907799778277353584893869409260386495768203733 | [
[
4.95029,
0,
0
],
[
0,
11.42067,
0
],
[
-2.2770506875600245,
0,
4.901900934115501
]
] | [
[
-1.70072,
9.37021,
4.24194
],
[
4.08584,
2.10553,
0.384374
],
[
0.488981,
4.07197,
3.18208
],
[
2.40326,
7.36587,
2.13876
],
[
1.37972,
10.462,
3.5903
],
[
1.00044,
0.874048,
1.01887
],
[
2.5853,
4.72536,
3... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1081564177579833643355970 | 10815641775798336433559704571178133191070623234731735067536900994168039662286418804052136352886745999124393956079303524061905860131337740557569069036695000 | 2025-04-16T18:52:57 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.030235 | [
[
1.55645342,
-0.33610812,
-0.6821855
],
[
1.27333907,
-0.26320224,
-0.88284672
],
[
0.47911714,
-0.66461187,
-2.54552197
],
[
-2.24314199,
0.74215228,
1.24146933
],
[
2.84604395,
-3.29544828,
2.1255097
],
[
-1.1707377,
1.269448... | [] | null | null | null | null | null | null | 7.800087 | 2.951868 | null | CO_7291824439385079151101912 | 729182443938507915110191298058725005046759345327756872129174864208924063672049872065688801072145682571437748635682937637339432354729584183573902495727793 | 8120828381956828166555650366127458411046903971522656720623525205127670090398667924622064239469926739250308546806659336725952804537249177861678983890003003 | [
[
4.98339,
0,
0
],
[
0,
11.49704,
0
],
[
-2.2922760753239335,
0,
4.9346772543396895
]
] | [
[
-1.53759,
9.6571,
4.28708
],
[
4.19012,
2.11957,
0.571916
],
[
0.438771,
4.05497,
3.27451
],
[
2.25719,
7.55476,
1.97075
],
[
1.61004,
10.9781,
3.92144
],
[
1.01133,
0.871874,
1.03836
],
[
2.40404,
4.82692,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1034528621877820931252335 | 1034528621877820931252335218812935586853140899222733938909106668278849245810567646821568787476004464050950091945815386958755789695417503898553491904107258 | 2025-04-17T17:56:16 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,938.917515 | [
[
1.08901803,
-0.46832327,
0.76867086
],
[
-0.69009688,
-2.09521536,
-1.44616988
],
[
0.6248936,
-1.23369905,
-0.68268254
],
[
2.22762689,
-0.26403297,
3.08745885
],
[
-3.2401621,
1.6897809,
-0.07831671
],
[
1.88218053,
-0.95490... | [] | null | null | null | null | null | null | 5.452121 | 2.527886 | null | CO_4494216598647290452198040 | 4494216598647290452198040058753058024755142135132294588040605520173530751632562987448732638605830728313173269034511567785835299358639082515769582969343656 | 5942139081783776456853262758133802514037324292816130860969346894286486894210967452212291174351231783657725254393572682623646010319027230538270466953011309 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-3.1269364545956546,
0,
4.330822935530932
]
] | [
[
5.08416,
5.10618,
3.90518
],
[
2.64878,
1.55367,
0.648204
],
[
8.126,
2.24693,
0.684062
],
[
-0.107155,
4.38762,
3.49823
],
[
9.90448,
4.07912,
0.759693
],
[
-2.16171,
1.13196,
3.50762
],
[
3.55803,
1.50818,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_5305617860188672736760996 | 5305617860188672736760996913008025907670123425836966433911940272623699419846145301572268116306196332956265430549487092805118717845042358439096480302589291 | 2025-04-16T19:57:46 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.265857 | [
[
1.00212738,
-2.76451243,
-3.14680284
],
[
3.44418202,
4.51553561,
-3.40691675
],
[
-1.4818685,
0.69301364,
-0.2620303
],
[
-1.14010109,
0.16601229,
-1.21530267
],
[
-2.38219147,
-5.05469227,
-2.22324392
],
[
1.34980727,
-0.403... | [] | null | null | null | null | null | null | 6.622653 | 2.627544 | null | CO_5438512426610165380029326 | 5438512426610165380029326161421142687644380254289039813325508842194937877254379115506795551935531076273425993849594941402354348134788050560723947219610005 | 6912664919933601215838112076034219033667946064947893101799954674915804019852199570654907327841026907109264994438394495054255552368172055718636476746665431 | [
[
6.81567,
0,
0
],
[
-3.4078349999999986,
5.9025433638114855,
0
],
[
0,
0,
5.36272
]
] | [
[
4.94926,
3.17251,
0.337875
],
[
1.367,
2.59558,
1.91909
],
[
0.418421,
5.63922,
3.52766
],
[
6.18246,
1.33008,
5.34506
],
[
2.6117,
4.65784,
1.7177
],
[
1.60375,
0.190137,
3.52417
],
[
5.4801,
2.27658,
4.89... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_5387510121048655170076119 | 5387510121048655170076119936258179074551635687902881126843271108112853838667195314045685921067843389961678854172862590171892980727205346841826125552392401 | 2025-04-16T18:04:13 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.744099 | [
[
-0.72106658,
0.99264477,
0.51161707
],
[
3.63139779,
-1.60611185,
-0.09222649
],
[
1.74936915,
0.92485571,
-1.31142182
],
[
-3.85597022,
-1.39992801,
1.64244696
],
[
-0.4606799,
0.44454601,
1.46267219
],
[
-0.09612128,
0.87153... | [] | null | null | null | null | null | null | 5.949348 | 2.822152 | null | CO_2006541929354921101852314 | 200654192935492110185231430449354000756671950489284706326637994971147786792509488049352259588987843819568234406846597678239990182936567952313624199366957 | 11035143656945294900806455841654912184912821428602548720386678241088307901456252550260115749944961537375666893554602717972936237909059131704253448414739397 | [
[
5.04836,
0,
0
],
[
0,
11.64693,
0
],
[
-2.32216232346925,
0,
4.999014613407316
]
] | [
[
-1.83869,
9.44942,
4.31006
],
[
4.33307,
2.13665,
0.369969
],
[
0.542626,
4.17435,
3.2544
],
[
2.36121,
7.56129,
2.07078
],
[
1.41393,
10.5198,
3.6412
],
[
1.10583,
0.94225,
1.09036
],
[
2.62908,
4.81382,
3... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_5434749983985458691558456 | 5434749983985458691558456485130666837478996889781897159815109122931393562415555698974328424688928862270695865961095802040282830157067492996373817993191164 | 2025-04-16T21:28:46 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.155698 | [
[
-0.24891431,
0.25051371,
-0.45028623
],
[
4.45393515,
-0.73081076,
-0.69164268
],
[
3.29873432,
0.12910416,
-1.3879185
],
[
-1.39785684,
-0.30408309,
1.14002496
],
[
-1.8960336,
1.00973183,
-1.60284634
],
[
-1.51591391,
0.8313... | [] | null | null | null | null | null | null | 7.583246 | 3.000511 | null | CO_1113804126930674933614814 | 11138041269306749336148141288492289429826007780480043203654202623963416963068710545658012316110413739726489719555165363184454229910713647224067787103721965 | 5933621947082492283573046649945225660403588589143799022901481996814959123657009858400874059914212005613469991992335739274600838805519232280225079338219452 | [
[
4.92516,
0,
0
],
[
0,
11.3627,
0
],
[
-2.2654905148914666,
0,
4.87701487360217
]
] | [
[
-1.27674,
9.591,
4.39527
],
[
3.91691,
1.735,
0.727838
],
[
0.1937,
4.01265,
3.00863
],
[
2.26688,
7.67367,
1.77686
],
[
1.71562,
10.4769,
3.7937
],
[
1.11648,
0.962647,
1.23629
],
[
2.30757,
4.71617,
3.580... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1046492443909734083976586 | 1046492443909734083976586805069216355084143907347483073950649352185773982600113348768180377046024483558194601106237159042479496280175253809483118605603476 | 2025-04-16T17:52:40 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.109479 | [
[
0.25665234,
-0.02708291,
-0.12918906
],
[
-0.2060779,
0.40479715,
-2.370862
],
[
-0.92888037,
-1.81225335,
-4.06252719
],
[
-1.36513662,
0.11651899,
0.69819574
],
[
-1.59274763,
1.06190403,
-0.12162913
],
[
0.20908658,
-0.0789... | [] | null | null | null | null | null | null | 8.496809 | 2.857937 | null | CO_7481720799095643623472134 | 7481720799095643623472134399500130115702066906887816979939017508514274385946552708904470601366838578472749621089709466726440356646863110553739598590862239 | 12656422455743381676948718019325813037824712201621823478987269645359022509079424513247075653894431594366402653774131106018574619146639195564773767104623024 | [
[
11.24815,
0,
0
],
[
0,
5.91284,
0
],
[
-3.152763520207119,
0,
4.366593553108786
]
] | [
[
5.56508,
5.0009,
3.69336
],
[
2.53296,
0.939859,
0.718881
],
[
8.13234,
2.22717,
0.79415
],
[
-0.00705864,
3.93243,
3.56472
],
[
10.383,
4.49864,
0.758506
],
[
-2.17307,
1.41049,
3.56397
],
[
3.35365,
1.40577,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_5550542959719819647041164 | 5550542959719819647041164006897455221263126582465222150844324746751011304822979807848473113922465711323185596927072693163411744128903957843119478955967935 | 2025-04-16T18:35:01 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.530343 | [
[
-2.02772298,
0.78349617,
-0.59910257
],
[
0.57318857,
-0.0006068,
-0.0692897
],
[
1.87987477,
0.93575443,
-0.3280154
],
[
-0.09295535,
0.52052982,
0.64243938
],
[
-1.19776589,
0.38802231,
-1.08395489
],
[
-1.72786343,
0.066463... | [] | null | null | null | null | null | null | 6.424168 | 2.48748 | null | CO_9440616561090766117612071 | 9440616561090766117612071444674692648551710157277992768588393299976653637909207802026605378173742433155162717817342713949486433499555215728626482609460825 | 12418468450542748425129779031447740529844712038290281697946787120440250870913205357727999974406740330780526652097965260248447889579790395051673768272213441 | [
[
5.00793,
0,
0
],
[
0,
11.55365,
0
],
[
-2.3035624100830683,
0,
4.958973812690714
]
] | [
[
-1.40486,
9.88533,
4.41666
],
[
4.00368,
1.53022,
0.676938
],
[
0.474376,
3.93068,
3.029
],
[
2.31783,
7.46488,
1.64669
],
[
1.55762,
10.5727,
3.72999
],
[
1.0785,
1.20985,
1.4486
],
[
2.38954,
4.85299,
3.7... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1105340853005543363340010 | 11053408530055433633400104319244455498345781135016244247935559315951193540231634102985175084166594595854175487314726312831541127668115168074622986531726362 | 2025-04-16T16:32:54 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,206.223188 | [
[
0.54910219,
-0.07873749,
1.24480002
],
[
0.60350933,
0.10618923,
0.44094142
],
[
-2.58463883,
-0.63918948,
-1.22488622
],
[
0.17794034,
-0.73072278,
0.84146658
],
[
-0.88763942,
-1.253826,
0.30725725
],
[
-0.58710747,
0.212687... | [] | null | null | null | null | null | null | 6.461545 | 2.472654 | null | CO_9602581636629125885954119 | 9602581636629125885954119891350100900690464233966724481319438137558773150405495360624572512512767724758971582391682090838740219608413933751170872796653163 | 6412523433740586792323628773320448650342555940059917754618513816889549776990420297792331882754513424662178031338549438086027396338122550980996249590610538 | [
[
6.99047,
0,
0
],
[
-3.4952349999999988,
6.053924604393005,
0
],
[
0,
0,
5.50026
]
] | [
[
5.196,
3.48104,
-0.0316835
],
[
1.35874,
2.69412,
1.88746
],
[
0.184849,
6.32516,
3.88527
],
[
6.46357,
1.60412,
5.41377
],
[
2.68249,
4.53428,
1.82075
],
[
1.43429,
0.00053049,
3.64014
],
[
5.82574,
2.54666,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1105298574262807827789060 | 11052985742628078277890605026385052084398448376399136996569572431082497673089296949090679464510259282777032181367949801271656209752823918644109382874636932 | 2025-04-16T15:44:18 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.765886 | [
[
-1.11643971,
0.62998235,
-1.67676541
],
[
2.98326006,
-0.4160396,
-0.10808547
],
[
-0.76238882,
0.01535662,
0.08061346
],
[
-4.62330485,
-1.43939253,
1.18210499
],
[
0.66775755,
-0.8324316,
-0.56652137
],
[
-1.68122022,
0.0710... | [] | null | null | null | null | null | null | 7.230458 | 3.161663 | null | CO_1309593225582375251225926 | 13095932255823752512259261559868090575144726548982198441780886302073887890008276076769161280656556178825462063519819752548246487127462182053538386877132745 | 12326134319801647929741206602970632726124283016775195087850610368104509107894884486302998053915230792611599471028472430491018382802646994884488464739751037 | [
[
4.95029,
0,
0
],
[
0,
11.42067,
0
],
[
-2.2770506875600245,
0,
4.901900934115501
]
] | [
[
-1.17857,
9.6467,
4.5999
],
[
3.905,
1.68342,
0.339501
],
[
0.171337,
4.06255,
3.06996
],
[
2.33298,
7.59098,
1.71621
],
[
1.81236,
10.4942,
3.83179
],
[
1.01157,
1.11714,
1.15965
],
[
2.20655,
4.77986,
3.7... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_5574706375750799001275541 | 5574706375750799001275541501577060403241048160095144834426335569683069662409574060094861600089671415989404473955483637610089525573563568615881406433420880 | 2025-04-16T16:01:25 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,940.042093 | [
[
-1.21397027,
-0.89717486,
0.50799669
],
[
1.81148876,
-1.01951652,
-0.07347246
],
[
3.40004559,
0.71545415,
-1.07690318
],
[
-0.93099319,
0.06498497,
1.34149625
],
[
2.42076995,
-1.94018067,
2.06139897
],
[
2.25575963,
-0.6992... | [] | null | null | null | null | null | null | 6.746944 | 2.780886 | null | CO_9222835379005104821589293 | 9222835379005104821589293690068942993899154557473948897551491239551405439533511604320252061170671177241029335897103029058278425380322586782214374861627936 | 4630938077123372945814748111965455852107828577625716044459980155377539779072851307359033804899827572432372704116653380724131234379802123585945277700241572 | [
[
5.12723,
0,
0
],
[
0,
11.8289,
0
],
[
-2.358443740022318,
0,
5.077119115280785
]
] | [
[
-1.41134,
10.4563,
4.51318
],
[
4.3033,
2.01968,
0.465953
],
[
0.374068,
4.08993,
3.09019
],
[
2.38064,
7.38141,
2.05317
],
[
1.64724,
10.8349,
3.70355
],
[
1.0128,
1.04825,
1.23522
],
[
2.41856,
4.74258,
3... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1049917271816624487566941 | 10499172718166244875669411170854695066930511413547701169679397653315836002081693186596342087074099770325976017727072689200007270876075827863955871286123259 | 2025-04-16T18:20:07 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,207.251486 | [
[
1.51758262,
-2.19821604,
-1.85362192
],
[
-0.08713531,
1.99665862,
-1.41232961
],
[
-1.18673943,
0.78661525,
0.02111787
],
[
-2.2333887,
2.40329891,
-1.45928559
],
[
-0.21028263,
-2.18538685,
-1.50755901
],
[
2.52576711,
0.630... | [] | null | null | null | null | null | null | 4.962248 | 1.948594 | null | CO_9424559981593695665031706 | 9424559981593695665031706721836121505372408932863703936621304137465915641590807352604017210369128193588203075048771024058113993261296194990257930339507633 | 3145930249800798875570662874851646013872579841420335795428905211212544363417364115709861994270425316631727129451299629610567124164177699933815146457721365 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.01818,
3.34069,
0.148698
],
[
2.0519,
2.59163,
1.92993
],
[
0.09409,
5.80576,
3.78381
],
[
6.3728,
1.47087,
5.52525
],
[
2.33914,
4.83436,
1.80121
],
[
1.3132,
-0.116556,
3.44917
],
[
5.71292,
2.45069,
4.... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_5594393830082194205133516 | 5594393830082194205133516517439108170066950341650181999151960302128418055582084390116742439350330327695323656951622493576573117759401693375044587985773350 | 2025-04-16T21:12:08 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.953174 | [
[
-0.80284592,
-0.15628728,
1.51608205
],
[
2.78364874,
1.91285915,
0.72474496
],
[
-2.72045726,
0.23319855,
0.19366331
],
[
-1.59702406,
3.3622625,
-0.19731688
],
[
-2.86479571,
-2.68806443,
-2.02508552
],
[
1.02491542,
0.65774... | [] | null | null | null | null | null | null | 4.665971 | 2.126795 | null | CO_6651604006322825725639345 | 6651604006322825725639345966012686790832873967938851915792358865502859315464695862509297941638793999501977496543403870947534662357106915926017829343008879 | 8731921559642193500496551335457938551133518326693564462261831883372799817871365226388420898013445418218486909442759470910063699148988070765232005280728923 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
5.42712,
3.21396,
0.193765
],
[
1.27607,
2.98123,
1.34955
],
[
0.0360824,
6.20735,
3.87365
],
[
6.41292,
1.14205,
5.39227
],
[
2.91286,
4.61435,
1.95387
],
[
1.19927,
-0.145578,
3.5736
],
[
5.94218,
2.27969,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_5648211632923847429504892 | 5648211632923847429504892303043978110015050477270162818958791818204219251796033898680507029006981636252031846762602427645639334523909465699328453510256530 | 2025-04-16T21:30:02 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,207.239505 | [
[
0.66189686,
-0.18371446,
-0.17344484
],
[
0.52935072,
0.35901909,
0.24870421
],
[
-0.42488252,
-0.1429898,
-1.48200124
],
[
-0.40054768,
-0.20265762,
-1.51994309
],
[
-1.51106635,
-2.87098671,
-0.93261368
],
[
1.6232052,
0.069... | [] | null | null | null | null | null | null | 3.699717 | 1.601117 | null | CO_9825679325976686656745679 | 9825679325976686656745679277899314242265045512242386494063099216530878766535055704358787924036333045136813309586687357352819051875589983810952290584585982 | 4752995122549030075187308779935633972575614670289508885889298154636465977139674341029381586707993539278439687256618718473953090311877439739102842062987113 | [
[
6.9332,
0,
0
],
[
-3.466599999999999,
6.00432732951827,
0
],
[
0,
0,
5.4552
]
] | [
[
4.66653,
2.83902,
0.184258
],
[
1.63335,
3.05737,
1.71188
],
[
0.271276,
6.34665,
3.67296
],
[
6.71039,
1.96176,
5.6635
],
[
2.56303,
5.15834,
1.70844
],
[
1.55111,
0.00038763,
3.60221
],
[
5.72411,
2.43654,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1112559216534802383535244 | 11125592165348023835352446761150977039049480167272594684007251503143827665267723175910952720289403009685172424245271353940854707152888458247320758192472197 | 2025-04-16T15:43:51 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,205.91139 | [
[
-0.42981536,
-0.29880078,
0.1373985
],
[
0.90957445,
2.90865404,
-1.89830451
],
[
-3.32607113,
-0.97268852,
-1.70652785
],
[
-1.31179834,
1.89341126,
-1.14286821
],
[
0.54052341,
1.32725939,
1.01581006
],
[
2.34135238,
0.12176... | [] | null | null | null | null | null | null | 7.070352 | 2.889069 | null | CO_7618886211693216318206330 | 761888621169321631820633070033712291192470833588686744407869851037063304446654275748561402714231896161510932651206434040217511183657904895048935728024934 | 10705277115141421286165842373772362914783034693485873058228162028898212147282978151560666634942321609192863737106922494714872257407603804171338569305097886 | [
[
6.99047,
0,
0
],
[
-3.4952349999999988,
6.053924604393005,
0
],
[
0,
0,
5.50026
]
] | [
[
5.22645,
3.30927,
0.0737382
],
[
1.6793,
2.76176,
2.08675
],
[
0.307976,
6.08416,
3.74024
],
[
6.26983,
1.31495,
5.35866
],
[
2.72959,
4.74022,
1.83361
],
[
1.51086,
-0.238019,
3.62912
],
[
5.75014,
2.40613,
... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_5692243628960023980057760 | 5692243628960023980057760226904173146538649287286965643241434851255787217133425680016684151967746679076558965545459137632205584224812062946905717706946694 | 2025-04-16T18:52:13 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,942.21254 | [
[
-1.79341046,
1.07849493,
-0.71201302
],
[
2.31829239,
0.14182161,
-0.77320629
],
[
0.49087871,
-0.00030992,
0.18090489
],
[
-2.60877576,
-1.98958135,
0.53488901
],
[
0.40855476,
-0.62044281,
0.86586406
],
[
-1.39496418,
0.4950... | [] | null | null | null | null | null | null | 6.50661 | 2.367794 | null | CO_1242801352192431842139778 | 12428013521924318421397780928339031434551041501156066171906001434682548318919801746896630052689591812154323069081020344703281253534721653372751493136889053 | 4402468280125934880708747882885516053372263493878380003919100803440727565843019970498368094948182352995345351347216863132547440367688722345309959934098394 | [
[
4.92516,
0,
0
],
[
0,
11.3627,
0
],
[
-2.2654905148914666,
0,
4.87701487360217
]
] | [
[
-1.16235,
9.5619,
4.51357
],
[
3.83167,
1.65071,
0.337521
],
[
0.232465,
3.97154,
3.08623
],
[
2.27324,
7.72342,
1.74868
],
[
1.83294,
10.527,
3.79284
],
[
0.909493,
1.11848,
1.216
],
[
2.29268,
4.76005,
3.... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1118765656797721858649404 | 11187656567977218586494047728081678025377212882683348308056404484846439844829193916450696501851250389856991625959759152269507291781870018598140106233271538 | 2025-04-16T18:09:37 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.698448 | [
[
0.78507968,
-0.96085902,
-0.16050634
],
[
0.46094155,
-0.00580611,
-0.60676947
],
[
-0.93430278,
-0.57494431,
-0.83233731
],
[
-3.12544417,
0.01988874,
1.55821701
],
[
1.35459694,
-1.75318801,
2.71121957
],
[
-0.15140042,
0.41... | [] | null | null | null | null | null | null | 5.87709 | 2.525234 | null | CO_5565289703984396614352586 | 5565289703984396614352586777162399549022679836565217967054632932840774468752433064247473471691744960807102137102237070495636660264435188082568216682600939 | 11179192764744314466671560791825597221891940767955476164005256521360599906929069748786582699675316983205925081993415015638586822906235915081468950892284429 | [
[
5.00793,
0,
0
],
[
0,
11.55365,
0
],
[
-2.3035624100830683,
0,
4.958973812690714
]
] | [
[
-1.16048,
9.95118,
4.50049
],
[
4.10607,
1.83287,
0.58157
],
[
0.268629,
4.18584,
3.12168
],
[
2.2528,
7.4856,
1.71384
],
[
1.84075,
10.5466,
3.6822
],
[
1.0292,
0.999872,
1.22232
],
[
2.29583,
4.606,
3.822... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_5766153873078765903578582 | 5766153873078765903578582999050929315163480167146186741889820906943096479554198587590672270700613036940128825838644424939224226842837707097378818877305730 | 2025-04-16T16:07:11 | DS_n1nilf7ralhq_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,941.460035 | [
[
-0.09863674,
-0.12044489,
3.79575017
],
[
-0.70796958,
-0.02912419,
-1.83271272
],
[
-1.42196359,
0.00914407,
-0.39973386
],
[
-1.31484204,
-0.42271272,
-2.92580261
],
[
-1.89030926,
0.10991155,
0.2518101
],
[
-0.37677065,
0.1... | [] | null | null | null | null | null | null | 7.627209 | 2.867085 | null | CO_9884598864807268951211525 | 9884598864807268951211525366617035266483239744976736119723243037758098390206831815368827260969297890216837307436940722176097076579052104199305749115002647 | 5046514264242108264897249449421189298711573388245295562276463799127407418856550372532151957320342421699554257635836066905480932453413299368891408595902127 | [
[
11.11868,
0,
0
],
[
0,
5.84478,
0
],
[
-3.116475673487838,
0,
4.316334700351506
]
] | [
[
5.47679,
4.95446,
3.49301
],
[
2.57673,
0.854889,
0.697828
],
[
8.17247,
2.00167,
0.717501
],
[
-0.0862204,
3.86144,
3.63013
],
[
10.2302,
4.62374,
0.66115
],
[
-2.20976,
1.37766,
3.67147
],
[
3.308,
1.71211,
... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_val_QE_PBE_TS",
"glycine_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
End of preview. Expand in Data Studio
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD glycine validation. ColabFit, 2023. https://doi.org/10.60732/b102ddfd
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD glycine validation. ColabFit, 2023. https://doi.org/10.60732/b102ddfdThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_n1nilf7ralhq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
DFT polymorphs PNAS 2022 PBE0 MBD glycine validation
Description
Glycine validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Dataset authors
Venkat Kapil, Edgar A. Engel
Publication
https://doi.org/10.1073/pnas.2111769119
Original data link
https://doi.org/10.24435/materialscloud:vp-jf
License
CC-BY-4.0
Number of unique molecular configurations
200
Number of atoms
7120
Elements included
C, H, N, O
Properties included
energy, atomic forces
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:
- Downloads last month
- 8