Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.72960281,
-6.36993885,
0.82674301
],
[
5.86386204,
-7.61005592,
1.74809802
],
[
5.4367938,
-7.43936586,
3.21362209
],
[
6.06655884,
-6.26084805,
3.96887898
],
[
7.58111,
-6.37830782,
4.09667683
],
[
8.2196703,
-5.25728512,
4.92200804
],
[
8.23809814,
-3.92764902,
4.15388584
],
[
9.17667484,
-2.94261408,
4.8783021
],
[
9.22299099,
-1.54417098,
4.29164886
],
[
10.04230595,
-1.43280005,
3.01249194
],
[
10.13349342,
0.013211,
2.46344805
],
[
8.79946709,
0.56490499,
1.92251897
],
[
8.90007877,
1.87352705,
1.06845796
],
[
7.48112297,
2.19197202,
0.54903001
],
[
4.64955378,
-6.02404881,
0.71072203
],
[
6.09980488,
-6.63133717,
-0.19090401
],
[
6.29198313,
-5.50346088,
1.25531995
],
[
6.91573286,
-7.96419382,
1.66151094
],
[
5.27086115,
-8.46704578,
1.33310401
],
[
5.65375614,
-8.3471241,
3.7466619
],
[
4.32925415,
-7.35498714,
3.26844501
],
[
5.61500883,
-6.27428913,
4.977633
],
[
5.83422709,
-5.34917307,
3.42834711
],
[
8.01362991,
-6.28498411,
3.07575703
],
[
7.81936979,
-7.36696577,
4.50764894
],
[
9.26104069,
-5.60363483,
5.08407021
],
[
7.70032501,
-5.15286589,
5.94815016
],
[
7.18199396,
-3.54834604,
4.14406776
],
[
8.50278854,
-4.09134483,
3.11631393
],
[
10.21886921,
-3.36472201,
4.90309191
],
[
8.77036572,
-2.85237002,
5.92610884
],
[
9.63617229,
-0.88170099,
5.08620882
],
[
8.13754368,
-1.23930204,
4.16533518
],
[
9.65068531,
-2.13536692,
2.22727799
],
[
11.09984875,
-1.73422003,
3.24953794
],
[
10.81979561,
0.03684,
1.57396102
],
[
10.53862476,
0.71489602,
3.27964211
],
[
8.07147598,
0.74903798,
2.7370801
],
[
8.36264801,
-0.24394999,
1.28175199
],
[
9.63727379,
1.72848701,
0.221782
],
[
9.28462696,
2.71483111,
1.62487304
],
[
7.0742712,
1.37265098,
-0.080521
],
[
7.43066883,
3.09583092,
-0.111105
],
[
6.7948761,
2.40476203,
1.38689196
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10367602613752330299912723863638557354973943247200685590255840350533670650703642088342904793700407196651912614411481288226412961509813224443664892005482436 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.8618852665035462, -0.07219555375369302, -0.21915982149828672], [0.09547843729092086, 0.4358945783125863, 0.6350085353969909], [0.469614598807169, -0.7911974077569459, 0.533793966522127], [0.010733328063796024, 0.9908343272636607, -0.022112517290248487], [0.3269605287260995, -0.42727983941291814, 0.28328571026347055], [0.1338711810220155, 0.62247080699899, -0.41199720107362725], [0.6007151588543493, -0.16281871946993068, -1.4969889327246544], [0.29057221717019166, 0.3328247012570978, -0.33570999344154473], [0.9118484895506698, -0.3179729798400252, -0.461463172731986], [-0.6080479456214519, -0.41497813830286245, 0.1808678650186894], [-0.07709299142339039, -0.6412012949366975, 0.05494550712752039], [-0.1906262306904499, -0.17244904419463591, 0.2666270174088385], [0.45223548279259923, 1.4254536383124032, 0.8121606418477222], [-0.1743963978753524, -0.7094147238149038, 0.7899036285489496], [-0.9537677586428298, 0.38194614506595037, -0.17039936060040933], [0.026944134714070048, -0.3357454746678371, -0.3826794237426606], [0.12069016256471259, 0.39698967079327047, 0.4762989533082606], [0.1762913010476366, -0.1472630299543894, -0.2805834806378658], [-0.19332074700599108, -0.4808251236535647, -0.03678374725183352], [-0.3164611710675651, 0.937100838257463, -0.47268912419850884], [-0.17378344683563388, -0.1439941291494475, 0.1405797038946396], [0.014016627047523217, -0.4506439698161489, 0.04348507103506496], [0.3770991010220017, -0.6445735540964913, -0.10991004041986425], [-0.06282182514376931, 0.4192322859132579, -0.2587306447864243], [-0.21778582386562909, 0.17663171513177559, -0.037121590232617976], [0.06586189775015852, -0.3569190250130135, -0.3305554454363949], [-0.7317319009321723, 0.056774590053928785, 1.2304745296427442], [-0.5888196920743085, -0.15965163435782798, 0.03992563555106189], [-0.378631478621298, 0.1195784174742164, 0.5987883740004691], [0.6106864118838645, -0.11191550103639299, -0.22924368885472995], [-0.5844225911174016, 0.2004452744013772, 0.517302395385539], [0.018675980546591663, -0.06824325367711867, 0.42817252649760884], [-0.910513572689001, -0.0769968321579312, 0.17192145378628756], [-0.2603782078160033, -0.44698014753595217, -0.3708410354570902], [0.6166739973758801, 0.12659958651475062, 0.16748064407235363], [-0.00895258188045268, 0.04191309844410897, -0.7360688380705835], [0.2611402828502842, 0.8153662935101429, 0.9873751648104842], [-0.10163314450098046, 0.09716713797417223, 0.05415823528036512], [-0.02223335914791112, -0.4436279429823237, -0.18082364204099158], [0.6534690574824735, 0.007994074549886121, -0.4854402541749354], [-0.25375196025072394, -0.514325571921671, -0.681529051052407], [-0.05003315705836676, -0.03498654600702122, -0.3800234739774373], [-0.26379109040879845, 0.310190249985881, -0.35045938494510726], [0.027535488485610573, 0.23079097885348251, 0.028758305241022207]] | null | null | null | null | null | -15,009.119943 | null | 1.701776 | 0.732118 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 6031750034472903695313216878276728974408007592623865661550113659298544527574670360576366385311819172987535806844655046558116237431467504478281590788558310 | PO_6031750034472903695313216 | null | null | null | [
"QM-22_n-tetradecane_train_150337"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10012018049889696251710575096958132688787896200190521322953529899132221646726339078687660487284888288839898464321864287387660438004280971116760809407997494 | CO_1001201804988969625171057 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.85249615,
-5.88249016,
1.07908297
],
[
6.08417892,
-7.31970692,
1.64443398
],
[
5.61216497,
-7.54914999,
3.10619807
],
[
6.19639492,
-6.45916986,
4.03722906
],
[
7.72673607,
-6.55886602,
4.22525883
],
[
8.3457737,
-5.33923101,
4.94299412
],
[
8.2906189,
-3.97325611,
4.19492006
],
[
8.98329163,
-2.86443806,
5.03941917
],
[
8.9860096,
-1.49790001,
4.35076618
],
[
9.59754658,
-1.59379995,
2.93316293
],
[
9.89395046,
-0.224663,
2.27281499
],
[
8.60491657,
0.501589,
1.85676503
],
[
8.9415493,
1.66070104,
0.93122798
],
[
7.72946978,
2.48253894,
0.483152
],
[
4.80719423,
-5.53307295,
1.324826
],
[
5.98709297,
-5.9172821,
-0.0305
],
[
6.56062698,
-5.13686323,
1.47955501
],
[
7.18687677,
-7.48435211,
1.56064701
],
[
5.54094219,
-8.0579443,
0.988819
],
[
5.88225794,
-8.56467915,
3.48775697
],
[
4.50173807,
-7.42145109,
3.19333601
],
[
5.73835421,
-6.56270981,
5.02138186
],
[
5.91162205,
-5.44694996,
3.63294506
],
[
8.23940372,
-6.61576319,
3.24178696
],
[
8.00600338,
-7.41795683,
4.81473112
],
[
9.38852024,
-5.58858395,
5.20292377
],
[
7.79414082,
-5.17756414,
5.92852497
],
[
7.20937014,
-3.74535394,
4.01790094
],
[
8.78292656,
-4.10859299,
3.22083211
],
[
10.02877617,
-3.1506021,
5.25388622
],
[
8.44423485,
-2.79792094,
6.02127504
],
[
9.48887634,
-0.69457501,
4.984694
],
[
7.92285109,
-1.17465198,
4.22458982
],
[
8.92015553,
-2.13832211,
2.26462102
],
[
10.56571388,
-2.15704894,
2.95577097
],
[
10.5104723,
-0.40267,
1.33990204
],
[
10.44601727,
0.40719399,
2.99288106
],
[
8.05324554,
0.87501401,
2.72535992
],
[
7.94313717,
-0.25371999,
1.36054695
],
[
9.51497746,
1.34606004,
-0.012242
],
[
9.62189674,
2.29814005,
1.46925497
],
[
6.99468613,
1.90880501,
-0.108322
],
[
8.00349903,
3.32315612,
-0.160091
],
[
7.22780514,
2.96385098,
1.36004806
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1903989801670269887112521544086489959268740908132972302528468302444982546610698292782656008239795584401448462083609255453199970402829294365177880617715650 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.7785264962051806, 0.5166807025944151, 0.05132847892837597], [0.17893696639944184, 0.10154572698692665, 0.30987297583193274], [0.013637132192395467, -0.9638552255439692, -0.10545997473385406], [-0.46737773888873313, 0.10247852328394799, 0.32282876563537927], [0.008035212203558505, -1.64322095023388, 0.6003762874322232], [0.830663330028219, -0.5320836685706976, -0.867681561905985], [0.014062392687233742, 0.7753157023360511, -0.8322054778202627], [0.6605802151404161, 0.09598494465176208, -0.11133031791290332], [0.31657378539449327, -0.4487197560656231, 0.2529472049007579], [-1.035944335618785, -0.717845371714388, -0.15951382321802549], [0.34704084592493206, 0.6251699513005692, 0.1582190155686872], [-0.36591685831250576, 0.692905669175505, 0.778465303945343], [0.39819654670788407, 0.19141555942028876, 1.6046909095836537], [0.28378553275559004, -0.447964365900064, -0.4394565848999439], [-0.6973361944760208, 0.13793866652887254, 0.36150535917681337], [0.17529319872541038, -0.17675101432742552, -0.5156666594313907], [0.05651439439445094, 0.1239750042104525, -0.013402647566462877], [0.5443318907309792, 0.4038869126521166, -0.018614788286753992], [-0.5686714977469165, -0.4338896319167285, -0.29631503362285655], [0.13119054866458874, -0.38727398543719505, 0.3185741038043129], [-0.4270242717394785, 0.3857709184161403, 0.34334359930112657], [0.2683296020502043, -0.12861378888268477, -0.4190379104996559], [-0.20005909467752767, 0.7070709059969196, -0.37626246399043956], [0.14047994508448408, 0.2840102471887755, -0.13839220916061057], [0.004485546912302627, 0.8930686364285555, -0.20234377711835774], [-0.051287855495374485, -0.12589150465091473, -0.014870233361225192], [-0.5727837204521422, 0.28087041577223076, 0.6962239351648536], [-0.5725389514127914, -0.23298104469086608, 0.035406150074479545], [0.011886725028635506, -0.15209361893686912, 0.11077341692631341], [0.05186841063282602, 0.1604358208809578, -0.03250748815258916], [-0.3745655357764537, 0.0207338916715527, 0.41307655026185647], [0.3059895813252596, 0.8479488578806842, 0.6152202955392322], [-0.3702018591631555, -0.043582772962536875, -0.1838349182898101], [0.06105342025652768, 0.21107678677233405, 0.029184079956531384], [0.4639576572065453, -0.06358904238475928, -0.16614469876934296], [0.3018691310892994, -0.26194143865555386, -0.82769164877106], [-0.2691544120063356, 0.02577582534977433, 0.2579284605398128], [0.11403460442119169, -0.09552934513734042, -0.2629523964945527], [-0.13158289903648912, -0.44691175618672185, -0.057945470521579015], [0.5881794873390321, 0.041402991538571396, -1.104482751961003], [-0.6461943776511833, -0.7171280338784759, -0.3912329703824912], [0.02556139533000703, 0.17702869348971412, -0.28500423574563444], [-0.34002944707714505, -0.2171075668007056, 0.21973626287037099], [0.01560454047927726, 0.4344830425709526, 0.34265094405741775]] | null | null | null | null | null | -15,009.135341 | null | 1.749483 | 0.706757 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 7676815476756387056164029887283388336858081932272926863109058254153687091169372448034717057848637528283283184823559817765047733092085205341103341660812378 | PO_7676815476756387056164029 | null | null | null | [
"QM-22_n-tetradecane_train_151200"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 1003009921527560881102427246967321540517414158824412835049892244973025884749228759055670171767828975748165998430970493701179948898660942234144720957898743 | CO_1003009921527560881102427 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
12.04180145,
1.74017799,
1.57040799
],
[
11.76013756,
0.89828998,
2.79531097
],
[
10.36547279,
0.31479299,
2.8936429
],
[
10.20603943,
-0.96316898,
2.05028605
],
[
8.82012272,
-1.559533,
2.15742898
],
[
8.41793346,
-2.14765406,
3.52294803
],
[
6.91819811,
-2.56051612,
3.57087111
],
[
6.40154219,
-3.31276989,
4.776299
],
[
7.03628016,
-4.66001081,
5.09250212
],
[
6.90752506,
-5.75623703,
4.0319252
],
[
5.45831299,
-6.26124716,
3.75135303
],
[
5.40056992,
-7.43586922,
2.73800611
],
[
5.89096022,
-7.10469723,
1.28565502
],
[
5.24990511,
-5.83204889,
0.78124398
],
[
13.10223293,
2.08877397,
1.53718996
],
[
11.35502243,
2.60591292,
1.50038898
],
[
11.94235516,
1.15485597,
0.59857202
],
[
11.90953159,
1.52255702,
3.71850109
],
[
12.49948025,
0.091205,
2.87934208
],
[
9.65816784,
1.09396398,
2.51111794
],
[
10.12197685,
0.076659,
3.92629004
],
[
10.99923992,
-1.66768503,
2.41809201
],
[
10.4370079,
-0.77586198,
0.99683303
],
[
8.75434589,
-2.41319108,
1.45241499
],
[
8.06376266,
-0.75449401,
1.86693299
],
[
8.66025543,
-1.45298898,
4.34011793
],
[
9.09807968,
-2.98745894,
3.78447008
],
[
6.7143178,
-3.16065192,
2.65088892
],
[
6.35908699,
-1.59177494,
3.46423411
],
[
5.28226185,
-3.38647103,
4.72987413
],
[
6.58593512,
-2.66570306,
5.66063309
],
[
6.67566013,
-5.093153,
6.05022812
],
[
8.15833473,
-4.46144581,
5.34982395
],
[
7.53823805,
-6.61956215,
4.32297897
],
[
7.34798717,
-5.38734722,
3.06699491
],
[
4.85838795,
-5.39467287,
3.40370202
],
[
4.96612501,
-6.64911604,
4.67776203
],
[
4.34552383,
-7.73529816,
2.61260891
],
[
5.98360014,
-8.29541588,
3.1321671
],
[
5.59562492,
-7.93484497,
0.59960198
],
[
6.9961009,
-7.01430893,
1.22087097
],
[
4.15310001,
-5.83745384,
0.81608897
],
[
5.56082106,
-5.6722188,
-0.27376699
],
[
5.56111002,
-4.91925192,
1.28473103
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9000921803279911304461109701014191190897923832125888284925671795216182141801652020612044267271685710351854984920545571394174482187923479226095400838247961 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-0.4540861629871857, 0.28645845180295326, 1.455332430395327], [-0.4103300976585538, -0.5608851683480759, -1.28062647167609], [0.29080001692740254, -0.15073659058635133, 1.3764952024562274], [-0.6216079447132117, -0.03397044596131333, -0.8814796451683737], [0.9924068140752877, 0.19565119508653167, 0.09809067829911726], [-0.2246676391043481, 0.3549212777065483, -0.535522776417709], [-0.4252898054165165, -0.618905715087607, 1.197050186033932], [0.6201218469742968, -0.4948206676535808, -1.221917897678888], [-1.7535197414809478, 0.3155417445079873, -0.7283318738561498], [-0.017450078467154607, 0.18548453820207275, 0.7132415540477773], [-0.37484475760075503, 0.17207160622219178, -0.14652306640895738], [-0.391979104575974, -0.36858566359450173, 0.6963416916984909], [0.19412910190065344, 0.2890748065765169, -0.7013728267426235], [-0.2077307528667565, -0.38237089134011776, 1.334990395224817], [0.48962806731878417, -0.09545529736073012, -0.22709424645034787], [-0.2050573195987224, 0.05058954382428576, -0.0070520222807885155], [0.15164984649787827, -0.4087833218804722, -0.8866156812293708], [-0.1181555688778228, 0.15130891819306838, 0.5466566823841398], [-0.20848768569432835, 0.18531587382201598, 0.006427244165639176], [-3.3989986346807705E-4, 0.3459291008344359, -0.40329247355655073], [0.14349173555397354, -0.0742694057194521, -0.4298745969183037], [0.48775219031132344, -0.035356784890072684, 0.2504979718452383], [-0.06530448254289771, -0.15795933412988022, 0.2401400248712028], [0.25764975293618236, -0.3605638211283867, 0.21650130062970888], [-0.5963262854281769, 0.8911372235886369, -0.08432550515966651], [0.3518822335415009, -0.403166489492179, -0.1096267048301957], [0.24261856850496397, 0.16085542494841612, 0.4031747170229135], [0.024582833393275178, -0.3206335575912867, -0.19277875841885744], [-0.011132363304418157, 0.6607000285567369, 0.009822129034952708], [-0.5593785017823247, 0.071455590208261, 0.15950868101131646], [0.11106755115007097, 0.08137182162598929, 0.011963858129271228], [0.3046726621870724, -0.38740871125297216, 0.12414058326648385], [1.4476175776697422, 0.4143790712212584, 0.65946281362254], [0.08336442672574541, -0.07498005868664255, -0.023865495557362976], [0.23753344029038634, 0.22527081995131942, -0.43987876007075677], [0.04117622022270238, 0.3466536377597408, -0.044703774025109354], [-0.33377960904296805, -0.4031901436430407, 0.15744151391427913], [-0.011130306421734537, 0.189329366158428, -0.28404315731171337], [0.2752386709844813, -0.11755444491353507, 0.016399525636496087], [-0.20765721931081707, -0.1772750051910775, -0.366012503357294], [0.21875410138894283, 0.07299105313158276, -0.12251770282910827], [0.20071266915024769, 0.20905024310829823, 0.02261542510639339], [0.2934575093546386, 0.012265705663092348, -0.097184621476983], [-0.2620519960997984, -0.24093346736640894, -0.48165353315439235]] | null | null | null | null | null | -15,009.104058 | null | 1.924803 | 0.711832 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 8529844129329329296727080676286749852179368008659914837849605872324361568855388419601598278542780356344295887654714257815127741906641969616530817340209191 | PO_8529844129329329296727080 | null | null | null | [
"QM-22_n-tetradecane_train_154169"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10040967688800763977095951575822742264970550826197163353373106714462455691304710617131514869219700195663511011253613508137024883006906290550665311825930987 | CO_1004096768880076397709595 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
11.85128975,
2.07745004,
2.00789404
],
[
12.03552055,
0.85735297,
2.88387394
],
[
10.75854206,
0.040147,
3.07680011
],
[
10.31311226,
-0.84161502,
1.86280203
],
[
8.82806969,
-1.28845501,
2.03082108
],
[
8.50128174,
-2.15021706,
3.29197907
],
[
7.04756594,
-2.57588696,
3.49991703
],
[
6.83390379,
-3.35888505,
4.77237606
],
[
7.37192917,
-4.76960278,
4.89783716
],
[
6.91977596,
-5.75786209,
3.82736897
],
[
5.37550783,
-5.89778805,
3.71958709
],
[
4.94315815,
-7.2449832,
2.96385407
],
[
5.39953709,
-7.36315107,
1.51776004
],
[
4.75487185,
-6.33388376,
0.61470997
],
[
12.73685837,
2.77106595,
2.14816403
],
[
10.92679501,
2.61669111,
2.33870411
],
[
11.78007221,
1.75295198,
0.94047201
],
[
12.44721413,
1.157812,
3.88673496
],
[
12.83465958,
0.25073701,
2.46256208
],
[
9.9401207,
0.67653,
3.46736002
],
[
11.02185345,
-0.68887502,
3.89882803
],
[
10.97441196,
-1.77064097,
1.71223199
],
[
10.33441353,
-0.22654,
0.92227697
],
[
8.52534771,
-1.871104,
1.13485599
],
[
8.23281574,
-0.34868699,
1.97411799
],
[
8.79755116,
-1.58506799,
4.21422577
],
[
9.13829803,
-3.02740788,
3.32996607
],
[
6.79344082,
-3.21398592,
2.62880492
],
[
6.34404278,
-1.68631196,
3.50132608
],
[
5.75303316,
-3.44555092,
4.97504997
],
[
7.21895981,
-2.73531795,
5.61623478
],
[
7.07886219,
-5.18585205,
5.88219404
],
[
8.5120573,
-4.72840881,
4.87500095
],
[
7.31585121,
-6.74452591,
4.06731176
],
[
7.32756519,
-5.46980715,
2.84700799
],
[
4.94886398,
-4.99777794,
3.24099302
],
[
4.97473717,
-5.93031693,
4.76121712
],
[
3.82674909,
-7.22933817,
2.95958591
],
[
5.23840523,
-8.14054585,
3.53361392
],
[
5.13072395,
-8.35802937,
1.06698704
],
[
6.51964998,
-7.26208782,
1.40418994
],
[
3.67189693,
-6.36070585,
0.73490101
],
[
5.00367022,
-6.49440002,
-0.448551
],
[
5.22917891,
-5.35509205,
0.82213801
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12974690488112721451578595604943663281631204391815249383907923585910699090875434495346137512737978591348589865763693781717900242020402527696874241293756737 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-0.3892969295565346, -0.7281565246073712, -0.03518863473068681], [-0.13973072556697577, -0.32252434699820365, -0.7868938949621437], [-0.9439631131106878, 1.7477774392489542, -0.500329513700984], [0.3732527304036337, 0.07865827914562463, -0.01969927968169223], [0.018880640373611778, 0.3739227599378227, 0.13493407514877573], [-0.1941440143001097, -1.6860653023129972, -0.62770505920813], [0.19598132475725255, -0.289117486892202, 1.1513565372173304], [0.7456523687142365, -0.4379010673704569, -1.2668962655422606], [-1.735694281924033, 0.25180666345269104, 0.09915768619124472], [0.8973510661758506, -0.24458289146782033, 0.24062133541916972], [-0.460048037445656, 1.211239077006208, 0.05465291556577555], [0.5811778586839923, -1.2905360182250964, -0.5672836161561443], [-0.763042283362895, 0.6913403814532707, 0.9237110462077729], [-0.9970476556302035, -0.5581505428202042, 0.4347123849901762], [0.7969921604973723, 0.45028710067054095, 0.4288584968725959], [-0.4519794008984887, 0.060901210937939855, 0.47730271205786673], [0.11162650901934448, -0.547185815454501, -0.41652799940496954], [0.45539331193262567, 0.04659713453538084, 0.44164407963397295], [-0.29760469906548587, 0.5504865979410388, 0.23812582250326866], [-0.027304603404374315, 0.07901360562921984, 0.27213740611825443], [0.513866372862553, -0.49571284051760073, 0.3438423933519042], [0.5250897532257215, -1.26339493699407, -0.2663123143582447], [-0.21779610827904716, 0.4670846331063174, -0.4342567854757545], [-0.07753727808305215, -0.0772210323704457, -0.08342870430960853], [0.13582110580608653, 0.3735597201441639, -0.35719413307194753], [0.04641304353519692, 0.058534253189765025, 0.42068804463258946], [-0.41121095766781385, 0.5750262367979581, 0.2931854866197299], [0.37439635717572606, -0.2087170281135519, -0.019034392354212316], [-0.6672913091163948, 0.658160806883809, 0.13223801617122186], [0.15814908155744414, -0.25741166876555344, 0.10742172659335589], [0.0631221300155777, 0.3049745097208935, 0.16008100861803348], [-0.14707791051286365, -0.19733526778374488, 0.02312141824656372], [0.9612733235553561, 0.19288828742176015, -0.1896080737620584], [-0.3296612156896915, 0.37015763618545766, -0.058425238407533206], [-0.11066131682005617, 0.04872549389225584, 0.10642516693314237], [0.10483005441199565, 0.25288652686159113, 0.05394123415724329], [0.05412583937809812, 0.07098610673572492, 0.4137959449804523], [-0.29288775285127605, 0.21181263655239882, -0.039028320480333], [-0.1738508097435224, -0.14926746212957634, -0.19223574139038194], [-0.24294921239635572, -0.26452694018886325, -0.6910195077546261], [0.7096414951307728, 0.25738904305603366, -0.28023175369896697], [0.3760454628673177, -0.44186468030179116, 0.007142010898196857], [0.14236764916737563, 0.2855189706372102, 0.001724181909543816], [0.729329976178376, -0.2100642862713225, -0.12952190258750262]] | null | null | null | null | null | -15,008.92612 | null | 2.048444 | 0.783219 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 9208918226443844654423791215008556626866451868645340705650964611384873344082944045145695081418637372404063813609738489945286069427256327055985730217986568 | PO_9208918226443844654423791 | null | null | null | [
"QM-22_n-tetradecane_train_154809"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10078083783274049469346545933965884684304704702614395999427862392235698088010647496850667127952974720001165541311692539338944795038078411473050816122680581 | CO_1007808378327404946934654 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.91511297,
-6.64849615,
0.78007001
],
[
5.85254002,
-7.79167414,
1.81161404
],
[
5.40235996,
-7.38099289,
3.23569489
],
[
6.14353895,
-6.1853199,
3.85254788
],
[
7.64586401,
-6.48835802,
4.19404793
],
[
8.34462357,
-5.35949612,
4.92578316
],
[
8.33966732,
-3.99095201,
4.22761202
],
[
9.13498211,
-2.948704,
4.97717285
],
[
9.09072208,
-1.568138,
4.28484488
],
[
9.64247608,
-1.54976106,
2.84260798
],
[
9.94426346,
-0.143953,
2.28730512
],
[
8.70567703,
0.65313399,
1.81222701
],
[
8.95917797,
2.06420302,
1.22694898
],
[
7.72669792,
2.77013302,
0.62308103
],
[
4.88544178,
-6.2060132,
0.69478601
],
[
6.29520988,
-7.02715015,
-0.218848
],
[
6.73184776,
-5.91898012,
1.08101296
],
[
6.8428359,
-8.24959946,
1.914235
],
[
5.20225716,
-8.5821991,
1.45619595
],
[
5.36807585,
-8.21859741,
3.95424008
],
[
4.29652119,
-7.11014795,
3.18341303
],
[
5.63939905,
-5.93638802,
4.80910397
],
[
6.0202899,
-5.25333881,
3.22728109
],
[
8.18154812,
-6.66375494,
3.23238897
],
[
7.75437593,
-7.43257093,
4.76678419
],
[
9.41499424,
-5.55642509,
5.145648
],
[
7.88716984,
-5.22714615,
5.96851206
],
[
7.33058596,
-3.58998609,
4.02065516
],
[
8.73281479,
-4.19343996,
3.19189
],
[
10.18048573,
-3.27271008,
5.14473486
],
[
8.77587891,
-2.88476801,
6.00855589
],
[
9.67068291,
-0.82600099,
4.9043622
],
[
8.01656914,
-1.17659104,
4.26539421
],
[
8.93494797,
-2.03540993,
2.13229609
],
[
10.55282211,
-2.2376411,
2.80291009
],
[
10.66290379,
-0.25387999,
1.45149505
],
[
10.49691105,
0.44033501,
3.10008001
],
[
8.00277901,
0.80163097,
2.65883398
],
[
8.19334602,
0.067187,
1.03632498
],
[
9.71744156,
1.98476005,
0.451152
],
[
9.31262684,
2.67394209,
2.07031989
],
[
7.19041491,
2.08866596,
-0.077306
],
[
7.91675091,
3.760535,
0.132732
],
[
6.98449707,
3.020401,
1.43735301
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3069570699850422913247854167571838497694414425466735870784892744814453582527686425435106965890131813859460102618939061166180053909666321082147771365746066 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-0.7764418456053326, 0.1611737275437062, 0.07665281852909588], [-0.5489336515149064, -0.24082856634954436, -0.6477282979124922], [1.613636806595384, -0.8208854239709641, 0.44139365416724236], [-0.36422250120187444, -0.04807654740557398, -0.6062882824856157], [0.27180316268216625, -0.10221061431440656, 1.0107752906606782], [0.3079677882462304, -0.9479544939582509, -1.6789824267919546], [0.062455185805414176, 0.8710399371076645, 1.0376741739557087], [-0.37280587264061743, -0.5214578126271208, 0.2929890543234443], [0.5264066723639086, -0.7360271861962402, -0.31757085927537765], [-0.31265131011683134, 0.7895179630457708, 0.20005806623618586], [-0.7149338542757251, -0.6755898023034564, -0.696843571073294], [0.2673304712866363, -0.31448039304323977, -0.079747398526601], [0.29389819646960397, 0.030223319932429996, -0.35684703411908675], [0.9575987026410704, 0.02286379369044041, -0.7071012450165031], [-0.9008102286290273, -0.17029497380421565, 0.2019133744168104], [0.7266580855723547, -0.1866034823819616, -0.7177296720634345], [1.161045483098519, 0.21065872536688846, 0.17418093941424329], [-0.344199776718183, 0.14931528465197044, 0.17335098725140294], [0.45683981467988094, 0.45973899082244224, 0.2447721246747133], [-0.48243514857416764, 0.2157253416373135, 0.21804447686309417], [-0.8408125034098671, -0.0023756994995802055, 0.08472299773827591], [-0.01720942319317116, 0.011497974201431472, 0.07333198143639263], [-0.31708646340338537, 0.8150541615629037, -0.3057612673473779], [0.05472953444574036, 0.02700892651860405, -0.20832776306567694], [0.27864795403258014, -0.17408169482475866, 0.07176103728677845], [0.2021391172913376, 0.4443154560193235, 0.1797036694197609], [-0.2811357536384176, 0.18729305230164495, 0.9488399819535488], [0.12459721122224733, 0.16619354973307893, -0.3227125517637548], [-0.11117039528425192, -0.3971105126509331, -0.5276114913958385], [-0.10707822718519146, -0.0017601773565071527, 0.4414425051309784], [0.4767710078841513, -0.2406444753493604, -0.2615855979512878], [0.32251509102612735, 0.4430473878448722, 0.38177233847918457], [-0.9860381910661317, 0.41837610849620144, -0.15020231530928127], [-0.03324488059466664, -0.04456544866463595, -0.3184645748014102], [0.5735421959417267, -0.9340931615533408, -0.04687069993230221], [0.1257382668909851, -0.13730308977963418, -0.01075081156660679], [0.4709052926911401, 0.41352597912822725, 0.827438652200975], [0.0035542932772940224, 0.3300617935923263, 0.14529202212281125], [0.22849446933722167, 0.26814808215337493, 0.01572898188163622], [-0.6112160591748964, -0.1231280827654723, 0.21516844065072357], [-0.48397781058688205, -0.2755364047529351, 0.15926185508928212], [-0.20938345810304454, -0.38563207883499606, -0.027656844563944114], [-0.27676693481841036, 0.7428966601388575, -0.1058189007621456], [-0.4147205137467392, 0.3029654495596685, 0.47833012495833455]] | null | null | null | null | null | -15,009.062711 | null | 1.952548 | 0.763505 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 4448525222203497783973421672727507365999579085278752610377210357588879587901987928368757550694728250444188854016329428777397621867777101489541316341057342 | PO_4448525222203497783973421 | null | null | null | [
"QM-22_n-tetradecane_train_150035"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10119120969591820267934263171664196738686273941193389428491893105848104248644783573339262991070805112630413651044423231196032009858946848122324987001940442 | CO_1011912096959182026793426 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.85577679,
-6.68932295,
0.71610397
],
[
5.97055578,
-7.76606798,
1.84891105
],
[
5.42298889,
-7.32092905,
3.21996808
],
[
6.20158005,
-6.15242481,
3.8503809
],
[
7.65318108,
-6.47840977,
4.22283983
],
[
8.32741261,
-5.3361578,
5.01144981
],
[
8.36045837,
-4.01057482,
4.23431301
],
[
9.00927067,
-2.86387992,
4.94110107
],
[
8.94357014,
-1.50588906,
4.19150877
],
[
9.62392807,
-1.56622005,
2.81094909
],
[
9.97627544,
-0.26454401,
2.11414409
],
[
8.75631618,
0.64578497,
1.92761302
],
[
9.00914001,
1.97948599,
1.13557196
],
[
7.73590612,
2.77154589,
0.85561502
],
[
4.76512003,
-6.44493389,
0.57980299
],
[
6.26219702,
-7.12755823,
-0.242835
],
[
6.43489408,
-5.7732749,
0.96165198
],
[
7.06158018,
-8.02920246,
1.95487404
],
[
5.35807419,
-8.68820095,
1.52459395
],
[
5.3763442,
-8.2354908,
3.90742898
],
[
4.39002323,
-6.93611288,
3.02277803
],
[
5.67415905,
-5.85219288,
4.76811504
],
[
6.22352695,
-5.26841307,
3.12545991
],
[
8.23035145,
-6.73231316,
3.29172492
],
[
7.71943521,
-7.43597078,
4.86203814
],
[
9.33687687,
-5.63618898,
5.3601222
],
[
7.78719521,
-5.2198329,
5.97625685
],
[
7.33438492,
-3.66732311,
4.01032019
],
[
8.91985035,
-4.15982294,
3.26799202
],
[
10.08828545,
-3.16037607,
5.16533518
],
[
8.54358101,
-2.68326092,
5.95625687
],
[
9.36818981,
-0.68285602,
4.80899382
],
[
7.8765111,
-1.194175,
4.03641081
],
[
9.04367924,
-2.23980188,
2.143255
],
[
10.55693913,
-2.07430696,
3.0144999
],
[
10.36926556,
-0.48302901,
1.12277806
],
[
10.76949692,
0.27804199,
2.680125
],
[
8.34886074,
0.89998001,
2.91795897
],
[
7.9130621,
0.064252,
1.46279502
],
[
9.54132271,
1.79020405,
0.198502
],
[
9.67004013,
2.62342811,
1.75602496
],
[
6.93907022,
2.11914802,
0.37957299
],
[
7.9725852,
3.59345698,
0.134372
],
[
7.33348608,
3.21262789,
1.81229699
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1733050999531703416675859616632022885393028493141117002365537012688447881984455699589269966466875639530203994969382848101249392347741584123438269423693507 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.26229985046317456, 0.8633626224910556, -0.09795338137998569], [0.060646671705841974, 0.5196436421001686, 0.6180608505253103], [0.2848957351840736, 0.1194071819908051, 0.2641824123393571], [-0.274462197771415, -0.09686529044035111, 0.489514938771185], [-0.5918541082533177, 1.1081738279367577, -0.4231897281965412], [0.07980344857972962, 0.14218612927054622, -0.17958282756209826], [0.01534897280583757, 0.32926526577309473, 0.5664120121189608], [-1.110009081511217, -1.0082787493034355, -1.6148333980965799], [0.60303995050751, -0.27406470519280557, 0.35971484280072286], [-0.008144226985790325, 0.44588845705162133, -0.40976805446525494], [0.6196086547447338, -0.7719470427209536, -0.22888527704710934], [0.43613471936589887, -0.5169763794801853, 0.4355485078010674], [0.12071998736362508, 0.5879881972494555, -1.0588358972254543], [0.5855255944564923, -0.05265671092132308, 0.1955483509523507], [-0.7747341187572577, -0.09525269441639364, 0.0987787055567879], [0.38172914394282853, -0.4808102112541085, -0.6570135805670203], [0.27724207471832635, 0.22836848527285, 0.1664691720126839], [0.8022788632149446, 0.2378203754247512, 0.1465343792637173], [-1.0483221413881347, -0.9709864378080771, -0.31030029320945457], [0.021168922359138167, -1.1154983871731257, 0.5676507697151704], [-0.20854270730611518, 0.4646899074419137, -0.3748010488437281], [0.10078159506996212, -0.28638697512969746, -0.013543544030290794], [0.2967711473579491, 0.9108185055468474, -0.8604603610244689], [0.17047237993567782, -0.30960403842104955, -0.5273538668397152], [0.2858377874531711, -1.056557899653346, 0.7140756199759849], [-0.04236458419316339, -0.07380455023295417, 0.42639743674164543], [0.1536290818601909, -0.20854476418879878, 0.23941805904925242], [0.017599716682387904, 0.3306382349644106, 0.28681943471392846], [0.6055436909541456, 0.10314906703880784, -0.4429476290347167], [0.7887152645784885, -0.5512980381597266, 0.20518844586980312], [-0.23510683294438658, 0.3427224207306735, 0.636769226974169], [-0.14058690298403226, 0.3620622601634033, 0.09928469869695822], [-0.33700634375289573, 0.33612188419893946, -0.26723945422788614], [-0.09182644208615491, -0.31539570583745036, -0.07510964229571056], [-0.7908312826392618, 0.5699889311057745, 0.18140985360582304], [-0.4184707250996479, 0.1715414447104889, 0.3889246337907995], [0.22377495201965733, 0.15501953455431747, 0.16242585487735942], [-0.004257232934420893, -0.2206356348237835, -0.15283306826163023], [-0.5374968695733127, -0.26235024408892327, 0.09531748622092764], [-0.15616624665043521, 0.24135204299252547, 0.24943713460116168], [-0.06551634145931048, 0.1953020392509873, 0.2060410237421633], [-0.5864208526445377, -0.5936646792355736, -0.43799105598786525], [0.31844452019524494, 0.23047010515483793, -0.44745734431855183], [-0.08989451502556556, 0.2655990902876998, 0.7801750876761016]] | null | null | null | null | null | -15,009.069123 | null | 2.203732 | 0.744941 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 6840871915951609503567978730726499250586388691780396304098729221018525672477443717726322277074163970033322324861747149794658030761772865797240687173076796 | PO_6840871915951609503567978 | null | null | null | [
"QM-22_n-tetradecane_train_150057"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10159559758849121470880087018345247473077803038542476260040842035198546734708994290621564934289563044141177606199016561015796385411398064480670132264975015 | CO_1015955975884912147088008 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
12.70840263,
1.14734805,
1.99572396
],
[
11.92919636,
0.71476197,
3.2277379
],
[
10.38472366,
0.55173397,
2.93593001
],
[
10.06131172,
-0.56546801,
1.93107104
],
[
8.62263107,
-1.14565396,
1.98705602
],
[
8.30307102,
-1.90179706,
3.27193594
],
[
6.89553404,
-2.55920196,
3.16525507
],
[
6.46198797,
-3.22603798,
4.4864831
],
[
7.28240585,
-4.47755289,
4.79953384
],
[
7.03779507,
-5.69379187,
3.882056
],
[
5.63737822,
-6.2948761,
3.93460107
],
[
5.29973507,
-7.51970291,
3.0178349
],
[
5.5372839,
-7.35632181,
1.50565803
],
[
4.73860788,
-6.21635294,
0.850914
],
[
13.84078026,
1.33314598,
2.16859603
],
[
12.26022339,
2.06474805,
1.46698904
],
[
12.70977306,
0.373689,
1.17354906
],
[
12.04091167,
1.41962504,
4.06272411
],
[
12.40805721,
-0.257725,
3.57059908
],
[
9.8960247,
1.53683805,
2.60094309
],
[
9.86306095,
0.274499,
3.90530205
],
[
10.8066864,
-1.38483703,
2.04026103
],
[
10.22290897,
-0.18156099,
0.91254002
],
[
8.44704533,
-1.84198904,
1.12715399
],
[
7.90676785,
-0.278081,
1.89723206
],
[
8.32155323,
-1.235165,
4.17259789
],
[
9.06468487,
-2.71315098,
3.41701698
],
[
6.89148903,
-3.31861997,
2.31985211
],
[
6.1504941,
-1.72728205,
2.95964789
],
[
5.39380789,
-3.49028397,
4.39377117
],
[
6.52955484,
-2.48135495,
5.30735779
],
[
6.96763611,
-4.81982088,
5.80848503
],
[
8.39778614,
-4.2477479,
4.84255981
],
[
7.7568059,
-6.52651691,
4.13634205
],
[
7.26681519,
-5.38810682,
2.86432004
],
[
4.92066813,
-5.47738123,
3.64970899
],
[
5.37754011,
-6.56475401,
4.99519682
],
[
4.220541,
-7.78016186,
3.16760612
],
[
5.89543009,
-8.39029217,
3.40865707
],
[
5.21185493,
-8.29273129,
0.99489599
],
[
6.60091114,
-7.22515106,
1.26074302
],
[
3.65601993,
-6.27522278,
1.05478597
],
[
4.88402319,
-6.30024099,
-0.27310699
],
[
5.0730629,
-5.20243311,
1.20394099
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6276527344390545772675926477096514166132900377931463455250339378127490435533438774167312834408611164481244899877744089112963667590960373592202941946185363 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-1.2063735210181068, -0.8474516064919192, 1.6680542090938857], [0.496083593621323, 0.7054418549114932, 0.2590211794654855], [0.32365408981218147, -0.008508295220790928, -0.9262821495622968], [-0.032483834001727524, 0.21819617196101107, 0.5280290385806132], [-0.22114471328797927, -0.7786519660488814, -0.04976370542681264], [0.41778835426935723, 0.6768681548913258, 0.034732006774923344], [0.10840183119210045, -0.6268077441374011, -0.17599202461717003], [-0.06566340857118926, -0.06879912622236677, 0.728266053610274], [-0.30464283738815995, 0.6291896142850322, -0.9812276566898173], [-0.681361415113692, 0.8456991424454755, -0.1570867016513548], [1.374272226495906, -0.4991365217444849, 0.11413796277604356], [-0.5080345962338216, 0.1473195942281889, -0.6833879587777278], [0.6277384835517388, 0.10593717151645371, 0.09606362041441051], [-0.48757478417986116, -0.37979464577888467, 0.6928964132034285], [1.6345727869906026, 0.04290503011828434, -0.04837222429134424], [-0.5874744907992216, 0.7996331978631394, -0.8694293979663905], [0.17277711698267317, -0.2707551809548623, -0.7213924659022894], [-0.14189919413618135, -0.19949242349819057, 0.006124882411147149], [0.7961966611194825, -0.6526432190850004, 0.09861004117673113], [-0.7730032519789921, 0.991631883524234, -0.3645701143754061], [-0.5650267016315431, -0.4134601588823515, 0.6263845405252464], [0.23566270548963467, -0.06355458959980866, -0.12018365520387138], [-0.05486117493749199, -0.02334201891438188, 0.15756184155127084], [-0.13904424097131785, -0.5007578595198479, -0.28640445863250824], [-0.2934055730668772, 0.6184701701793506, 0.15334677471186414], [-0.07328313047265668, 0.34631733744096904, 0.4524689389771901], [0.2714786894388253, -0.5121787006206435, -0.05633493138030517], [0.1605402076771515, -0.8514522433115586, -0.6283632616668882], [-0.5558890003095648, 0.8016191180941737, 0.22472163227479308], [-0.03045729033769169, 0.04080238179495459, -0.16881607515469343], [-0.07372176070493848, 0.2266077936956719, 0.11075079121679358], [-0.38266194023984984, -0.16775420946927502, -0.07447920775318126], [1.1269336264527068, 0.21042218385827222, 0.004329223828347566], [0.20174419581608274, -0.6989091955083185, 0.1173945222848837], [-0.16211886513682924, 0.07243158104163833, 0.6401312017205447], [-0.20046532900754246, 0.4219422288489262, -0.2787780518623191], [-0.1627570129894221, -0.10539878247401636, 0.5688401621269732], [-0.4982998847129228, -0.12812836456935062, -0.05766984824197405], [0.34904527810011904, -0.3183956692315089, 0.36560472636526653], [-0.24630913026004778, -0.14362080494237062, -0.27358905107221865], [-0.17215388152953653, 0.022086292036032344, -0.10749731703197889], [-0.006228240765999016, 0.13914297134013157, -0.016741482382647783], [0.20130865090782638, -0.39400667668135175, -0.9754015364884657], [0.12814122008612328, 0.590335100391465, 0.37429299882087413]] | null | null | null | null | null | -15,008.991779 | null | 2.226189 | 0.779899 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 12434447662251623971782885840035100219916577318333339620476415122036338845377778248208224613833738771547153995079395951280489968417364990085547264872990745 | PO_1243444766225162397178288 | null | null | null | [
"QM-22_n-tetradecane_train_154438"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10181987449343370524074574253128962239559712565957994143025231345030668548513073484355164138188026670729061377020478909896394576877135396282219730616550172 | CO_1018198744934337052407457 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
12.19758892,
1.549999,
1.44358003
],
[
11.76320553,
0.92524302,
2.800102
],
[
10.3258543,
0.36744699,
2.87866807
],
[
10.20562744,
-1.021559,
2.22660589
],
[
8.7628727,
-1.50412095,
2.22341394
],
[
8.3069973,
-2.10167909,
3.58993292
],
[
6.86783123,
-2.59624004,
3.52759695
],
[
6.30233097,
-3.33477211,
4.78142023
],
[
7.11873913,
-4.60742378,
5.09172678
],
[
6.9933629,
-5.76372194,
4.07736397
],
[
5.56075001,
-6.32978582,
3.81090307
],
[
5.42693281,
-7.39178896,
2.73281097
],
[
5.881742,
-6.99298382,
1.28333199
],
[
5.16333294,
-5.820436,
0.58067
],
[
13.21173382,
1.98651302,
1.52411997
],
[
11.45681572,
2.30988908,
1.10426795
],
[
12.22187424,
0.75422901,
0.66366398
],
[
11.95710087,
1.65839803,
3.57308888
],
[
12.46747112,
0.107107,
3.04479003
],
[
9.69209194,
1.10227895,
2.31716609
],
[
10.0350132,
0.33249801,
3.9609251
],
[
10.83202934,
-1.74974895,
2.72923994
],
[
10.57870674,
-0.975335,
1.19245195
],
[
8.59050369,
-2.35036206,
1.47182
],
[
8.09379768,
-0.68410403,
1.90752196
],
[
8.39829159,
-1.30167902,
4.35847092
],
[
9.01128769,
-2.9223609,
3.8825829
],
[
6.7762351,
-3.24580908,
2.64431405
],
[
6.21645689,
-1.70459902,
3.36491108
],
[
5.21533394,
-3.60807109,
4.60264492
],
[
6.29086208,
-2.64351392,
5.62426901
],
[
6.82476187,
-4.96123123,
6.1382432
],
[
8.2127924,
-4.30335617,
5.18428993
],
[
7.60961294,
-6.60124588,
4.44212914
],
[
7.44436979,
-5.43222523,
3.13934493
],
[
4.91207218,
-5.44942713,
3.54537106
],
[
5.18867207,
-6.63445807,
4.84473419
],
[
4.35980511,
-7.72945309,
2.66496992
],
[
6.02103281,
-8.28905582,
2.98718905
],
[
5.79103613,
-7.90892076,
0.63533998
],
[
6.97296715,
-6.77032995,
1.31203794
],
[
4.03803682,
-5.98198986,
0.43746701
],
[
5.57471895,
-5.63461399,
-0.43538001
],
[
5.25998878,
-4.82768393,
1.07762599
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8479951413553953760510678965448903260808857427889103968486471810296056298483660135093644294257253170165700832848435997818762002289617990334249750815946137 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.5651177186902933, 0.7381771428212932, -0.08897406002464595], [-0.5953184129132035, 0.33243337932653927, 0.50409515167402], [-0.6978283036580767, -0.4906261696410103, 0.14722909139010967], [0.6076514814841844, -0.7047707969359625, 0.34070101927334673], [0.5948088202283368, 1.7176312524171595, 0.21373685030292464], [-0.4411231740943464, -0.5392519047231106, 0.025074428354660176], [0.856608333978721, -0.3366088511742863, -0.4369883256796009], [0.14161225900181645, 0.500345968762453, 1.1943057903133127], [-0.10132821164313391, -0.0416919835556199, -1.481460496904671], [0.2761591259854009, 0.3303600415814511, -0.01342115951061545], [0.08641375530421092, -1.6991599316975883, -1.3023003587340567], [0.3125227549491052, 0.3561302105038455, 0.8608794508712563], [-0.16298429852596205, 0.13461320145013114, -0.02944633249869284], [1.046548594294184, -0.31333573782980567, 0.2555897849285377], [0.2687306941735101, -0.029870564552189303, 0.09913608892306673], [-0.40116977062705567, 0.07159854355477253, -0.13846265739252453], [-0.08102112312843221, -0.36136703381634006, -0.12051481331593406], [0.20690954245532153, -0.5787435380279289, -0.5532664748879501], [-0.03285921509148804, 0.0400773306489788, 0.0485290615959702], [0.12120386901494651, 0.4434695630156851, -0.5348666308416344], [0.11927451305771167, -0.04857071347031349, 0.677672396020621], [-0.44938567183444483, 0.36043320907797693, -0.43499469213850295], [-0.028538733014545854, -0.11490672267904624, 0.11849958250665812], [-0.37681576543233314, -0.928204306430139, -0.5001541644522054], [0.06743746988581084, 0.04326704147060132, -0.08654745267864616], [0.005444054242869186, 0.3240382126533474, -0.015019871576458493], [0.28963376444579036, -0.422170028606137, 0.2093150667538142], [0.19240697687379324, 0.04764974424872298, 0.11703816735994667], [-0.15025322315570083, 0.34031381110815545, 0.21494629732089274], [-0.9020500146665787, -0.2831921221013659, -0.07409919867738261], [-0.16551477844748458, -0.1529225426583677, -0.43871456447182827], [-0.26476913812485947, -0.16173885606103058, 0.9971561561917643], [0.9920077788346655, 0.4762074220288396, 0.06281154073035121], [-0.18623581460226468, 0.036427392326896485, 0.03206422993426921], [-0.1443340290129156, -0.011145218821190775, 0.38790647686240803], [-0.22366799412010913, 0.5664577777586712, -0.04914766906306869], [-0.05906390048079698, 0.20819612257392534, 1.13123765346818], [-0.4615860714723323, -0.15527047424171903, -0.17109150162344722], [0.06845768369688598, -0.010851598818104132, -0.14892704804543733], [0.012081100442237522, -0.5322718733362488, -0.40757027531780776], [0.2787050325270506, 0.036267983918915996, 0.049804328859814125], [-1.1751731818109576, 0.026610919719323733, -0.25618062447940737], [0.04353649310215544, 0.316645262067749, -0.20465622747541662], [-0.05224944814996648, 0.46931943614206967, -0.20092349962531864]] | null | null | null | null | null | -15,009.073722 | null | 2.142568 | 0.718612 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 1582809345614546970658238470079535366271351354895725792945832253355989796865724537350839277070921815177078109018726191365877096621321681381678781640898241 | PO_1582809345614546970658238 | null | null | null | [
"QM-22_n-tetradecane_train_154231"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10195581102851942164214428160091647827907929255753362420455180212486963015226292321784147191909122829962594503709830820236243757100319114441484776277351963 | CO_1019558110285194216421442 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.96241522,
-7.11199284,
0.73089802
],
[
6.14674282,
-8.01034927,
1.95601404
],
[
5.46349382,
-7.4669652,
3.24895811
],
[
6.00199795,
-6.15308285,
3.85725594
],
[
7.48024988,
-6.33928823,
4.30933285
],
[
8.05150032,
-5.13760805,
5.03021812
],
[
8.19573307,
-3.86854792,
4.12348795
],
[
9.15475178,
-2.87963796,
4.82975101
],
[
9.22169495,
-1.50605297,
4.19607687
],
[
9.59312153,
-1.59510696,
2.65495992
],
[
9.87651157,
-0.25426799,
1.96049404
],
[
8.71541309,
0.69135797,
1.75632298
],
[
9.07042217,
2.08381295,
1.26654005
],
[
7.88474607,
3.00730395,
1.16213799
],
[
4.8830719,
-7.02569008,
0.44166699
],
[
6.53582907,
-7.53634214,
-0.166154
],
[
6.26145411,
-6.05829,
0.86511397
],
[
7.1944828,
-8.2151556,
2.19182992
],
[
5.70480204,
-8.99783611,
1.75744295
],
[
5.48407888,
-8.2303257,
4.05930281
],
[
4.40785313,
-7.29234219,
2.94933605
],
[
5.35624218,
-5.88135386,
4.75800085
],
[
5.92520905,
-5.33817482,
3.11545706
],
[
8.17082882,
-6.57747602,
3.47329497
],
[
7.56547499,
-7.18167496,
4.99087906
],
[
9.04788876,
-5.42207479,
5.3940711
],
[
7.4456172,
-4.86094379,
5.89391708
],
[
7.20987415,
-3.4316659,
3.87440801
],
[
8.60442829,
-4.17759514,
3.10993409
],
[
10.16099453,
-3.30938196,
4.8854208
],
[
8.74831486,
-2.74592996,
5.83260822
],
[
9.94481182,
-0.86767399,
4.77399588
],
[
8.21859264,
-1.03961098,
4.26052523
],
[
8.80781078,
-2.08470297,
2.04310203
],
[
10.50794697,
-2.22250605,
2.64160705
],
[
10.3987608,
-0.456954,
1.00009799
],
[
10.67251301,
0.193645,
2.60097599
],
[
8.13365364,
0.79670298,
2.711869
],
[
8.01129341,
0.30134401,
0.99909401
],
[
9.56387711,
2.051193,
0.24472401
],
[
9.86010265,
2.45718098,
1.95678496
],
[
7.1702652,
2.68955588,
0.395978
],
[
8.218256,
3.9842,
0.78919101
],
[
7.32221603,
3.13184404,
2.09145999
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10530580568560411862828663718150334672124683652128247298783220852744306190363276810976058593746294530184680028740552463255796994078168911131890756150591662 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-0.034092316260317765, 0.3338983940179471, 1.142976282943595], [0.3559204084701163, -0.3508008274705881, -0.8854242319348845], [0.5725816317284765, -0.18868299077510065, 0.37641621597104014], [-0.4156342838789369, 0.6851949302152874, -0.3201892709316249], [0.46185655154522826, -0.533064287390113, 0.16784779763137972], [-0.22961855572381956, -0.8255020971543473, 1.0644373029936203], [-0.8753743031427211, 0.9439862530408784, 0.24133147416568926], [1.0031159737675512, -0.025729545489392897, 0.59999370725307], [0.19304769582974063, -0.4739078271885533, 1.3997575171666192], [0.05837587322312635, -0.24708663191445585, -0.7003891225991825], [-1.473980128805019, 0.29326519082372016, -0.5066724256765948], [0.9260204112408063, 0.01062894126760235, -0.15960381183543382], [-1.2952889598862696, 0.16762051209483975, 0.37037720841193406], [0.03593939691020783, -0.6139460567167301, 0.44194849827114857], [-0.44416067559738115, 0.33204051473396806, -0.09822694677690703], [0.6814889418400764, -0.5623933775758397, -0.9290167750901686], [-0.37807252075202447, 0.14701414714967145, -0.1730810213991779], [-0.45239643386259254, -0.08818987350151611, 0.2449186775659212], [0.07665436119110859, 0.08937052416191356, 0.1329820934820211], [0.09255149323213069, -0.03670404304784328, 0.40117696971644834], [0.009404581850178007, 0.1732301453937403, -0.3827467866505492], [-0.6625296257038162, 0.15726616466550059, 0.8763970880571506], [0.01704075881311438, -0.04154903020910836, -0.1707798838968789], [0.40054550673257727, -0.04059926462994719, 0.09427258981764908], [0.23349372269975815, 0.634603329508318, -0.2895545744624711], [-0.19255610086835565, -0.14417050683956786, -0.17863614730696253], [0.23502918562307995, 0.01779820586135716, -0.4472598835809244], [-0.09575868755656397, -0.15613282230682637, -0.36432226001202994], [0.15173212180522305, -0.16990416609432799, -0.8693856892093635], [-0.16976172696848738, 0.23308388882504708, -0.14939087509059348], [-0.202385428992701, 0.07311703719595443, -0.6307929543369134], [0.3487639993931341, 0.21528156919832264, 0.5897833416115842], [-0.16066927706554857, -0.11916961204084708, -0.22178286114057214], [-0.059390430606821525, 0.30594741523024543, -0.5321500030372444], [0.1385351625071221, -0.0600404055348452, 0.43360629632705994], [0.2626238094858446, -0.056181179399704635, -0.05767447622801219], [0.25381315251056163, -0.45245351235706294, 0.2670265668701315], [-0.25816140250373265, 0.07589280037749857, 0.4632115230130624], [0.12609770713994753, 0.4504670779053576, -0.18472914803651355], [0.27190600681634725, 0.19970891040064148, -0.7913722427850537], [0.27110433679040663, -0.35828736621829116, 0.18987649695227068], [0.22179777354002836, 0.43639748612873125, 0.1356982070657403], [-0.005941819852305039, -0.3480826570041852, -0.2650972109128967], [0.006332627562192692, -0.08323535733734831, -0.32575570969416945]] | null | null | null | null | null | -15,009.105115 | null | 1.585982 | 0.709214 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 11872061053615814181882882615443450782791874336111885442839840105882498213658210944792099449447470480287032369535461723441985240525326404911918072315078696 | PO_1187206105361581418188288 | null | null | null | [
"QM-22_n-tetradecane_train_150855"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10209173307766930104418845279795039420575677409340872764406952381790134917077013290406975794082831067866400334219104345810392569817575277551127249799044976 | CO_1020917330776693010441884 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
6.03522587,
-6.71219492,
0.81398898
],
[
5.94202423,
-7.81018686,
1.90600502
],
[
5.3300848,
-7.31394577,
3.21548605
],
[
6.0200839,
-6.11994696,
3.87833095
],
[
7.53564596,
-6.38586903,
4.19888306
],
[
8.23875523,
-5.2655592,
5.01010799
],
[
8.35139179,
-3.93622088,
4.21525621
],
[
9.08494377,
-2.84135199,
5.00702381
],
[
9.18581295,
-1.49740303,
4.22100496
],
[
9.84941006,
-1.60122204,
2.81809711
],
[
9.9960289,
-0.25457999,
2.0518949
],
[
8.68697071,
0.50747102,
1.79741597
],
[
8.92508221,
1.89120495,
1.08277297
],
[
7.66612911,
2.78411102,
0.89069003
],
[
5.01819992,
-6.19274521,
0.72766298
],
[
6.21353722,
-7.15816021,
-0.18227699
],
[
6.79009724,
-5.9079051,
1.02095699
],
[
6.92123318,
-8.29697227,
2.10529304
],
[
5.33891487,
-8.63640022,
1.48809195
],
[
5.34795523,
-8.20992756,
3.87920189
],
[
4.27674198,
-7.12284088,
3.07403708
],
[
5.53751612,
-5.87194014,
4.87332821
],
[
5.92964602,
-5.22268295,
3.21621704
],
[
8.09389782,
-6.46422005,
3.24613595
],
[
7.65038109,
-7.36608124,
4.71699619
],
[
9.26977062,
-5.61700201,
5.24956608
],
[
7.60903978,
-5.03074121,
5.95072508
],
[
7.344172,
-3.57130909,
3.93139291
],
[
8.90019321,
-4.11938715,
3.25475788
],
[
10.087183,
-3.11900401,
5.33333015
],
[
8.51901245,
-2.69216704,
5.97259808
],
[
9.81831932,
-0.75894898,
4.82478905
],
[
8.18383217,
-1.07120597,
4.09076977
],
[
9.20366383,
-2.23787308,
2.18118191
],
[
10.78761578,
-2.1677959,
2.87288094
],
[
10.47721767,
-0.45769599,
1.07214105
],
[
10.69545078,
0.39669299,
2.62307405
],
[
8.16456509,
0.67979598,
2.76707006
],
[
8.05981731,
-0.119077,
1.12949896
],
[
9.30621815,
1.68238997,
0.080544
],
[
9.69287205,
2.46834803,
1.67130601
],
[
6.83348417,
2.1996491,
0.40170699
],
[
7.85484886,
3.66630101,
0.224885
],
[
7.26833487,
3.15266299,
1.846313
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3439390718196529254038426273400031835610594685820143937311755689843684411492669170697691663900755094075390416121473075132733005947437045872163626022307730 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.8925842405565629, -0.4446347870559553, -0.06243101743388164], [-0.3229238964594967, -0.3349731152201381, 0.7065659412980912], [-0.5347293339225029, 1.078823140482853, -0.5082438840468799], [-0.7376233271587287, -0.16658332900162476, -0.7983209067109903], [0.25070366011360024, -0.3355958364526038, 0.2050028122076065], [1.0398729815444978, -0.3806379676791685, -0.1193115369460168], [-0.6480640840105931, 0.42307094322156225, 0.014542160573187926], [0.9798824554147301, -0.8509601341295027, -0.05825400292412191], [-1.1838460276464382, -0.3512883086666058, -0.39381744347445874], [1.118528175366097, 0.029298236945472254, 0.3110531122716592], [-0.5276207473679148, 0.1276100301330786, -0.45033080942756787], [-0.06476300817643495, -0.7312706449903706, 0.21133184022510282], [0.37269737207905657, -0.03890850706401218, -0.7656982331281185], [0.3091947187670092, 0.564271311465984, 0.5015132496854069], [-1.0256290689604344, 0.4494730893484986, -0.11679082721724146], [-0.24631992889413679, -0.1426741246872349, -0.14307881635523698], [0.35743993055264, 0.5926130979635733, 0.13724498284382194], [0.02418276971131124, -0.3800872373406295, 0.12499676068354035], [0.20660152427344955, -0.07678908700688565, -0.1645038206084857], [-0.03410517177709039, -0.4087730374670542, -0.21464393556640066], [0.7929750686162639, -0.4039573608840306, 0.20312796364148755], [-0.07314223400882877, 0.14837888881025282, 0.8887543249996641], [0.0018537655186118276, 0.3525003267879284, -0.41869183998813697], [0.05294518871770069, 0.2050244094757845, -0.03006082620042408], [0.13630395901606612, -0.3229660625545109, 0.10179049602627734], [0.47790589290483804, -0.20405561773179984, -0.34348912375099255], [-1.11151112009093, 0.509556175199029, 0.8536572215483983], [-0.1460006182073181, 0.011815762576050643, -0.08003484788163678], [0.3049652537488172, 0.05872708594135433, -0.4371914428446083], [-0.4455264456993042, 0.49370069503235015, 0.11581637904587684], [-0.32718010095257577, -0.16969436406059882, 0.6221463337556491], [0.8208982794877367, 0.6378362348662965, 0.4262292865822596], [0.15236358478909415, -0.13842511928354848, -0.14813309132956032], [0.024026446627356177, 0.02496078558639021, -0.057194708342058], [-0.397894699174063, -0.23951730363873708, -0.08328112297705884], [-0.019438569801543498, -0.03473354943693606, -0.20930169701637066], [0.1058199292034874, 0.05262328657771428, 0.17156869840604688], [0.013319343817776295, 0.08369918438250444, 0.439720894324789], [0.20181155872397125, -0.13366497853298268, -0.31416568999264605], [-0.49645691782839996, 0.0211509246356565, 0.22920152275971578], [0.3405277269072518, 0.35968913176717765, 0.5201357512822246], [-0.5509601951789421, -0.3363969922578735, -0.3030914336240401], [-0.08586919561372273, 0.4754026666788736, -0.43670499008993235], [0.0022013786921434766, -0.073637942735581, -0.1276341985046111]] | null | null | null | null | null | -15,009.185986 | null | 1.491253 | 0.679689 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 9146047673065581483437025457164042585562047942071971327544005771029059244295396195455444472950345940789129843990763795409088218321084813997884916796580049 | PO_9146047673065581483437025 | null | null | null | [
"QM-22_n-tetradecane_train_151715"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10248848788877020745750531513970756882995225560172814715712085857225906282972189074638921100494667414389011023326770148191864458020251025110193618492250131 | CO_1024884878887702074575053 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
12.25016689,
1.42593503,
1.70194304
],
[
12.05943108,
0.364333,
2.74965501
],
[
10.60245609,
0.021492,
3.04556799
],
[
9.90282059,
-0.73936301,
1.907933
],
[
8.42098427,
-1.01360297,
2.21528101
],
[
8.16843605,
-2.0696311,
3.33319712
],
[
6.71275187,
-2.5792501,
3.49203706
],
[
6.39880991,
-3.31497788,
4.80310917
],
[
7.27126884,
-4.60147715,
5.00635386
],
[
7.03024912,
-5.69649076,
3.97819901
],
[
5.58686781,
-6.21001482,
3.86273098
],
[
5.46380281,
-7.33614111,
2.79717588
],
[
5.88550806,
-7.01626587,
1.36370099
],
[
5.0993638,
-5.85050821,
0.72152603
],
[
13.3042841,
1.70172405,
1.67752504
],
[
11.70265675,
2.3149879,
2.03403211
],
[
11.98991871,
1.11039805,
0.68550903
],
[
12.52738667,
0.75600499,
3.71062899
],
[
12.58150959,
-0.59299499,
2.51072407
],
[
10.0973196,
1.00940394,
3.2376349
],
[
10.5884409,
-0.61063403,
3.98911691
],
[
10.42116737,
-1.73534596,
1.76819503
],
[
9.99091911,
-0.142251,
0.96806902
],
[
7.89444685,
-1.40470302,
1.31860805
],
[
7.85820484,
-0.036621,
2.44788599
],
[
8.47388935,
-1.66548502,
4.33218098
],
[
8.88169193,
-2.91408396,
3.16210103
],
[
6.48197699,
-3.23049307,
2.60886908
],
[
6.11249685,
-1.65684295,
3.4082911
],
[
5.29611778,
-3.50687099,
4.82300091
],
[
6.53800488,
-2.67287707,
5.73112202
],
[
7.17296886,
-4.94456387,
6.03047419
],
[
8.35900211,
-4.3430748,
4.87431479
],
[
7.70565224,
-6.56068611,
4.20116377
],
[
7.40246391,
-5.35380077,
2.98089004
],
[
4.86493921,
-5.41274977,
3.69137311
],
[
5.32187891,
-6.664361,
4.85509109
],
[
4.385396,
-7.65694618,
2.80091095
],
[
6.08864498,
-8.20014191,
3.17505193
],
[
5.80286598,
-7.88336992,
0.699449
],
[
6.94790697,
-6.66153383,
1.37452102
],
[
4.00461817,
-6.0566349,
0.53579098
],
[
5.61011791,
-5.55120516,
-0.222921
],
[
5.13728094,
-4.96267796,
1.35997701
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7663062333725660756666252572205286919960672497446352295929299361663510801640635034520044823697863418798143671280883058848732427856792125418643523441302279 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-0.4638260167147937, -0.048929125277934145, -0.03276357004669974], [-0.5109630829546244, 0.6514934216648572, -1.3014673212471908], [-0.0056317447877494405, 0.007049451177433992, -0.647103005576672], [0.07538577879598643, 0.1891601875577003, -0.19385296540037755], [1.345192533335568, -0.22495508845938386, -0.17723232487539242], [-0.7708651224293699, -0.004563708454280157, -0.7131793333465979], [-0.6164909348170381, -0.5383000822612658, 0.6375472428492479], [-0.1669525394433344, -0.05024655863679226, -0.7975619170007348], [-0.4075101114993119, -1.0005494983990653, 0.8502134857153488], [-0.17244904419463591, 0.4446378723799807, 0.48048830911412205], [-0.7120192515130366, 1.046116134709953, -0.27315144928127866], [0.49955201204657596, 0.7258600150911104, -0.6859498061601756], [-0.17131673027730351, -1.3682450460122308, 0.004605360328623447], [0.2339014996917857, 0.09961379992633729, 0.3470454739109703], [-0.4465446026276958, -0.21544252026831587, 0.15193215364620502], [0.25358432431200895, -0.2945286310121333, 0.3897782401045015], [0.33835822989670444, -0.10184397497605145, 0.12177722506300535], [0.33651937677754884, 0.4612240601200153, 0.7650585426135129], [-0.10092249153379003, -0.4156980472421292, 0.045802149378162016], [0.11011367180554255, 0.7460107805218571, -0.08923476990479468], [0.23187238492439533, -0.6905618513575208, 0.7263788637480534], [0.2629986763549342, -0.7595815782477058, 0.12469337048770651], [0.04976473386815446, 0.4122764228979286, -0.29614379813944525], [-0.27791621801788263, -0.10806193132863234, 0.07410125556006622], [-0.7334694525791597, 1.0183194221235228, 0.10000974984293401], [0.047930508735037014, -0.012096527062364668, 0.42589247204281694], [0.3476558538473343, -0.20037739727281775, 0.030508198184111265], [0.1395101248991576, -0.36083224431859906, -0.45676833800662514], [0.4487855763114989, 0.22925603015083165, -0.009947084657982577], [-0.5397239592990013, 0.34611884826199985, 0.028913085662964553], [-0.1496073619930444, 0.1951102349407398, 0.9942436103117597], [0.22962215526851593, 0.38556265904442394, -0.5118017768688703], [0.6595584586673282, -0.1773500814090296, -0.3871567431242288], [0.332834471449845, -0.24212388821955355, -0.04653542805487227], [0.2948428198420561, -0.04425640204142217, -0.38623423124062556], [0.16030469460987706, -0.3590288724257359, 0.18422366911701415], [0.046367792116157304, -0.2503802153116011, 0.4919585153993247], [-0.6231320947817736, 0.09168503140165608, 0.04648246332576908], [0.5772070466632653, -0.4498243020667267, 0.33509909928450976], [-0.14576047715400553, 0.3362082732716515, -0.09929806843440174], [0.3352970742428082, 0.5500659654322387, 0.12013583268147722], [-0.8465368079183795, 0.04407899590996001, -0.01837824677813778], [0.482681974496202, 0.1785250756420471, -0.13847397024728442], [0.021795757356971125, -0.2405940817236118, -0.2146537057591479]] | null | null | null | null | null | -15,009.034537 | null | 1.542512 | 0.730148 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 9144922431426809209712150321975622204913086072829045889542281413444150172259121094032963302077473783050675184944994424360583435392140623831918439781163035 | PO_9144922431426809209712150 | null | null | null | [
"QM-22_n-tetradecane_train_154723"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10291207797991511369700246520333241716513192298405654624670562534007805766827780819938689620504669013293246988078083939127688685589959457253811121625974823 | CO_1029120779799151136970024 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.6784339,
-6.89541817,
0.78097397
],
[
5.97520494,
-7.90226984,
1.89296806
],
[
5.40306187,
-7.54395914,
3.26032901
],
[
6.16752577,
-6.31764412,
3.8681109
],
[
7.63839912,
-6.5357089,
4.19589901
],
[
8.28464603,
-5.35186815,
4.98346376
],
[
8.36736488,
-4.02682495,
4.18569803
],
[
9.00421143,
-2.80968595,
4.95809984
],
[
8.92670822,
-1.48138905,
4.17409086
],
[
9.6419487,
-1.46535504,
2.81552291
],
[
9.94441509,
-0.067681,
2.19922495
],
[
8.7095108,
0.77040201,
1.80825698
],
[
9.1351223,
2.10086894,
1.18143201
],
[
7.95287609,
2.96093512,
0.78302598
],
[
4.60141802,
-6.59074783,
0.71355301
],
[
5.92876911,
-7.32370186,
-0.222444
],
[
6.29459715,
-5.94136286,
0.87708497
],
[
7.06013107,
-8.21739388,
1.93324304
],
[
5.44685316,
-8.83891869,
1.56424797
],
[
5.6029129,
-8.47814655,
3.91419291
],
[
4.28345919,
-7.39785624,
3.20448709
],
[
5.68702412,
-6.06938887,
4.84006691
],
[
6.0224328,
-5.45971107,
3.17986798
],
[
8.2080822,
-6.70506716,
3.25687408
],
[
7.70532799,
-7.41554403,
4.80064106
],
[
9.29947186,
-5.6482501,
5.34327316
],
[
7.69910383,
-5.15410185,
5.89615679
],
[
7.31075096,
-3.82400393,
3.90976596
],
[
8.94031525,
-4.2274251,
3.26113105
],
[
10.0684576,
-3.033602,
5.22122097
],
[
8.4747591,
-2.68271208,
5.90261221
],
[
9.40078926,
-0.71788102,
4.87142277
],
[
7.89476919,
-1.10696602,
4.11689186
],
[
9.08956528,
-2.07651806,
2.07066703
],
[
10.64689732,
-1.94271004,
2.97720599
],
[
10.58317089,
-0.107368,
1.28947794
],
[
10.58177757,
0.48994601,
2.92362404
],
[
8.10318565,
0.99520802,
2.70343089
],
[
8.04536343,
0.184661,
1.09444404
],
[
9.8099432,
1.97121096,
0.33330199
],
[
9.73217106,
2.6703639,
1.93616998
],
[
7.20048285,
2.45904803,
0.092128
],
[
8.32399273,
3.84809709,
0.22482701
],
[
7.36395788,
3.29248405,
1.65105999
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3720035115345783602871382153031506031996040973788015948819863568980646808081512406609253407010925097461045433787525153112111174158149353818056712310513569 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-0.7110211491908103, -1.0734541624579361, 0.7104009990616992], [0.7671863877497169, 1.3635892920578587, 0.9533347848379278], [-1.1339851345128245, 0.7397306034680965, -0.976199092749039], [1.282484350960069, 0.17348262774315457, -0.37998542164779037], [-0.3742657451253162, -1.300013619410543, 0.7003377005320921], [-0.39943016209738474, -0.0032041090004078492, 0.1260365148801099], [-0.10832624075347744, 0.19802072393806103, -0.5623882353691306], [0.2876817827790358, 0.8522739679436644, 1.119737108163394], [-0.7191226958609155, -0.9552075765213632, -1.1003047090099014], [-0.8988489909901962, -0.05647582784413308, 0.32308330486747716], [0.23879276671343222, -0.051269343551221924, -0.2845702334993908], [-0.18807106817672392, 0.42995070157759774, 0.25880469256303457], [0.31300303705573024, -0.17313604301096472, -0.7773288762626434], [0.729124287910014, -0.3052907554335, 1.1604340747208133], [-0.5125602523584548, 0.2336572448731059, -0.30748493503625074], [0.02235471522624465, -0.18587020370525134, -0.4678179117830277], [0.6304854503757124, 0.8243790392090914, 0.07890561928832984], [0.7446887191769608, -0.5833149597922725, -0.028414805832857794], [-0.3318163145214535, -0.26353398007334605, -0.22715286760683104], [0.4791796175066693, -1.2645138811739587, 0.5002534090416901], [-0.9243394238676186, -0.08789522505708768, -0.0887231203372444], [0.14403680946513264, -0.19047402137186206, 0.3046742048490851], [-0.038470391052401284, 0.07997931204917907, -0.27619923519773143], [-0.04943923218347172, 0.0479073688048463, -0.28677315485354704], [-0.2595158597508959, 1.0576249075454733, -0.5859405705379125], [0.30232627326573375, -0.025984598942161676, 0.2158960629000539], [0.12265911351360712, 0.11394461580378334, -0.13222464643377832], [-0.3736707918090793, -0.48675203110641346, 0.16883664398152962], [0.12828880141867294, -0.15890961392971234, 0.02977234840404648], [0.4075173105887046, -0.016018488119355627, 0.21650952816044333], [0.2033974152730417, -0.03880720559184393, -0.4113888780199469], [0.114794622572789, 0.41777087076654645, 0.7272787499221367], [0.2940951429865605, 0.2816988252730584, 0.2637401825623789], [-0.13911571764457362, -0.035095560789253036, -0.19488294940419987], [0.5680924852714776, 0.01070710280957988, 0.21748449055247884], [0.13296358153786852, 0.5676646536732849, -0.2008962459297607], [0.33555367035758965, -0.033148721329207445, 0.05844323613101487], [0.11099247493211886, 0.09087050585894288, 0.03453248915461228], [-0.5730886533099887, -0.4663693521530888, -0.5589383288880302], [-0.16372271940938132, 0.31106288246440644, 0.37834145816290765], [0.14670304364377404, 0.21437396971417566, 0.23156745206654877], [-0.8395238664085796, -0.1694747918341225, -0.5523866433200322], [0.2987745510917943, 0.041589653642109835, -0.2742328553521915], [-0.06684200234890308, -0.12606376857566784, -0.1041713377325666]] | null | null | null | null | null | -15,009.125504 | null | 1.832157 | 0.756553 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 13242820198347828708686184208298422856811761194058890951303414521849621443943761607690490631821300087108010879448187762383341927937187981893609665477054219 | PO_1324282019834782870868618 | null | null | null | [
"QM-22_n-tetradecane_train_150384"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10296725237745561561440777369260025572804032763414237213032740865393370966933536638479348690400460495596932336189112812396673429537854081810421539993303109 | CO_1029672523774556156144077 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.59189796,
-6.50920677,
0.78640097
],
[
5.91172218,
-7.68814278,
1.725914
],
[
5.49422312,
-7.47833014,
3.20777798
],
[
6.08148623,
-6.28197002,
3.98750305
],
[
7.61270285,
-6.43479776,
4.19126987
],
[
8.22859669,
-5.19483805,
4.85741615
],
[
8.34252834,
-3.94678807,
4.02294922
],
[
9.03879929,
-2.88071299,
4.88823986
],
[
9.10453796,
-1.46239805,
4.22077894
],
[
10.10442066,
-1.41198099,
3.02622008
],
[
10.14555073,
-0.032215,
2.35401011
],
[
8.79500008,
0.49593899,
1.89489496
],
[
8.91025925,
1.87833798,
1.16405797
],
[
7.52174711,
2.40121007,
0.75496
],
[
4.5333848,
-6.15675688,
0.95986199
],
[
5.68281603,
-6.7800951,
-0.27336401
],
[
6.27553082,
-5.60923719,
0.97061998
],
[
7.01254702,
-7.84331799,
1.65443003
],
[
5.37291813,
-8.6015501,
1.37907803
],
[
5.8036108,
-8.38913536,
3.75972605
],
[
4.35502291,
-7.42755508,
3.26567793
],
[
5.62611294,
-6.2667408,
4.98081493
],
[
5.87663698,
-5.33091116,
3.4012301
],
[
8.18369102,
-6.57676411,
3.22146797
],
[
7.80936289,
-7.35978603,
4.80468893
],
[
9.20408821,
-5.51756477,
5.22905111
],
[
7.61498594,
-4.94505119,
5.72643089
],
[
7.34293985,
-3.59605503,
3.68400502
],
[
8.92814445,
-4.1476512,
3.08583093
],
[
10.08439636,
-3.22867393,
5.1875248
],
[
8.47652721,
-2.75866508,
5.84803009
],
[
9.41427326,
-0.69387197,
4.96662617
],
[
8.08562088,
-1.21322894,
3.9176929
],
[
9.73998928,
-2.18927002,
2.29428506
],
[
11.11110306,
-1.70237601,
3.35928297
],
[
10.84137344,
-0.05097,
1.47720301
],
[
10.53622627,
0.70951802,
3.05783105
],
[
8.08011627,
0.590271,
2.73348188
],
[
8.34144306,
-0.254576,
1.18735898
],
[
9.57128811,
1.79571295,
0.264211
],
[
9.43610096,
2.63250995,
1.78255105
],
[
6.94520903,
1.70016801,
0.131396
],
[
7.59671497,
3.37678409,
0.216123
],
[
6.88440609,
2.55192709,
1.66346097
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8782489041968300920146460811476857029498148323959979064700368547405766630198543218448086348687947804486202949112001756433115403915964801386191161700649502 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.329917297583802, -1.0782405284627181, -0.7166930031908904], [-0.09257874692768864, -0.43516232807721783, -0.08051924375362911], [0.8245800994914151, 0.12062228543615315, -0.09324312003449764], [-0.8347261875490378, 0.12501938639306015, 1.6289574972643224], [-0.17100099878536795, -0.02672661937027732, 0.5325598369119555], [0.47432743125601157, 1.232625514709139, -0.08323021513063926], [-0.6216166864646171, -0.3078932262489492, 0.371927583734712], [-0.5055200571530972, -1.0095365330644688, -0.12065622400043287], [-1.1555428076991665, 0.7584276670621954, -0.44724137163677186], [1.3436406153507776, 0.24654875709268942, 0.194606812903924], [-0.1980515771783153, 0.17069915125154683, 0.28253649074596227], [0.126316765145753, -0.31462746015511855, 1.1143059094372973], [0.21787169871767015, 0.6188182975735531, 0.3067573127869205], [0.09946519015244581, -0.6135310806353099, -0.45169760797083286], [-0.6741258160533905, 0.15582737522830892, 0.22502039448458877], [-0.07078658911541386, 0.0717764639069056, 0.09302560469070491], [0.7258271049681725, 0.9834377771333661, 0.16765187955576497], [0.378815055400811, 0.3829077377205424, -0.10938759221822494], [-0.42103000137874114, -0.27433775636905605, 0.0032771283356763316], [0.2493841698720585, 0.015913587102491047, 0.05333291110356291], [-1.0240637812382005, 0.09738825286266128, 0.11115496866412478], [0.2971897229840657, -0.3656638617424206, -0.16863918324390217], [-7.445915314701598E-4, 0.6788674448598037, -0.8377600895073761], [0.703174655973474, 0.09125051493474153, -0.5687810267498191], [0.10793080505755165, -0.6220352620907336, 0.31823060439614853], [-0.45011740784914234, -0.26480564779249366, -0.18897403967483276], [0.09522595494150658, -0.02459054670333875, -0.5242232913952468], [-0.23628491250142947, -0.00822290274843876, -0.18283013109886212], [0.23262211866257454, -0.09706943604670032, -0.48393821559522243], [0.9723856322536091, -0.29894270125118017, 0.3658793202035297], [-0.19653616886115885, 0.204097783826814, 0.37383277132041437], [0.1257398095529978, 0.28216882296626533, 0.09258903134110674], [0.2247673979145036, -0.17283008171177636, 0.25998997120947015], [-0.500215870932714, -0.5279920146923082, -0.24430829762955716], [-0.04984752339617013, 0.08639472913938744, -0.061190717175659264], [0.23211869662575874, 0.005449710670249138, -0.40624461442821513], [-0.41265231820836, -0.13479832089165686, -0.28313812893092094], [-0.15794904971646215, -0.06211065795590796, 0.044358217734261324], [-0.11913464503522556, -0.4888125133347291, -0.30958346959421335], [0.35120706180060285, 0.21561272731038533, -0.27059525832621084], [0.2204001217565091, 0.16959769057446875, -0.2313442802953761], [-0.23516956786623694, 0.106621599229428, 0.19038146165109923], [0.12021193734077114, 0.41676659779626934, -0.22481367777488503], [-0.3254250658027777, -0.10890936699428348, 0.3586581193220135]] | null | null | null | null | null | -15,009.214717 | null | 1.834639 | 0.699217 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 4660379097522773279413877263068606581136906361777121072456043438902771974119320932423792648809396957871796229966300725920278259166913432233847140304390678 | PO_4660379097522773279413877 | null | null | null | [
"QM-22_n-tetradecane_train_150008"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10298520820632187048773396715115460672796427958085525637781682803025460746659445937532358096646713290447269360045090736808161882141849451815462222883294658 | CO_1029852082063218704877339 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
6.33538818,
-6.66415882,
0.73955202
],
[
6.25423717,
-7.81108999,
1.73238599
],
[
5.49101019,
-7.4873538,
3.05114102
],
[
6.06255817,
-6.28187895,
3.84869289
],
[
7.54145718,
-6.510777,
4.28392601
],
[
8.20570469,
-5.28768015,
4.9964819
],
[
8.34926319,
-3.98887706,
4.17533588
],
[
8.89365673,
-2.76994896,
4.95260191
],
[
8.8922987,
-1.48467004,
4.18620586
],
[
9.76685524,
-1.50465596,
2.9186101
],
[
9.95135593,
-0.103758,
2.29255199
],
[
8.68367004,
0.60367602,
1.77513504
],
[
8.85678959,
2.06094408,
1.34634495
],
[
7.53933477,
2.66327906,
0.80874699
],
[
5.34754801,
-6.13551617,
0.56554103
],
[
6.71739292,
-6.89587498,
-0.24946199
],
[
7.03663683,
-5.85788584,
1.10805094
],
[
7.29008722,
-8.16139793,
1.99853694
],
[
5.74496412,
-8.66697407,
1.21354103
],
[
5.49869013,
-8.42174244,
3.72223711
],
[
4.43111086,
-7.31696796,
2.75792408
],
[
5.44349623,
-6.1272769,
4.8041048
],
[
5.96101904,
-5.38973904,
3.20093298
],
[
8.15821362,
-6.69647694,
3.38952708
],
[
7.60525608,
-7.43469095,
4.85090923
],
[
9.22027969,
-5.6286521,
5.34319401
],
[
7.58254099,
-5.07438278,
5.92683792
],
[
7.35004997,
-3.69391203,
3.74886203
],
[
8.96236515,
-4.22690296,
3.27054191
],
[
9.92074299,
-2.95603991,
5.35490513
],
[
8.25883484,
-2.64574599,
5.86373186
],
[
9.21638966,
-0.64131999,
4.82368708
],
[
7.85996485,
-1.23246598,
3.8350749
],
[
9.34539223,
-2.22117305,
2.19028711
],
[
10.7765789,
-1.87606895,
3.11508203
],
[
10.73361492,
-0.17527799,
1.47113299
],
[
10.3980608,
0.47450599,
3.06896806
],
[
7.90585184,
0.57734501,
2.59381104
],
[
8.24309254,
0.018516,
0.94122899
],
[
9.65689754,
2.14762998,
0.59018302
],
[
9.24672318,
2.68948698,
2.20278907
],
[
7.16605282,
2.16261196,
-0.129665
],
[
7.62053013,
3.70422196,
0.48398
],
[
6.78122902,
2.66991305,
1.57871199
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7508454852963053573474306806864171202302409584575501983661273425246057113255838108916248425186686370278269629917674276150889445322619391536712457057932756 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.1403117949250982, -2.0408791078993267, -0.5220897898316628], [-0.13502766331088042, 0.851243983939842, -0.09864449396168175], [-0.07539966275410087, 0.8275579513966249, -0.26845712877658867], [0.2659554452126368, 0.5309518688740362, -0.7343359144096342], [0.11224665914845568, -1.4898062983934564, 1.058713512705779], [0.4556339672066091, 0.5055005167676027, -1.1791614773344952], [0.41709827012900297, 0.2728424026580649, 0.6615438646776918], [0.06802625255399684, 0.9897976583911169, -1.0773139028137475], [0.19092345023823287, -0.7926156283673014, 1.1765883170972877], [0.2973732997635787, -0.30684164497694894, 0.4514595238002039], [-0.05849208709475082, 0.7890453942492094, 1.4182231814588107], [0.4706774929339293, 0.38466174442899864, -0.7301738122993309], [-0.16266239638597563, -0.6441776041798946, -0.1548524128362734], [-0.5160831781748237, 0.13295432556579223, 1.0419334637728133], [-0.6125021250728293, 0.5644163216951792, -0.26289840332410774], [-0.17175638895092712, 0.6205224248769317, 0.4249499055530485], [0.5265959055708015, 0.47136449175025813, 0.14374833166875503], [0.5982278734691829, -0.1238665036488916, 0.3395136837442276], [-0.2653697478684762, -0.2847985474772725, -0.4808426071563755], [0.028030682991691907, -1.0027477917671834, 0.7900044158004469], [-0.19225990976191448, -0.11049470932268299, -0.3513309889822909], [-0.5325762919734244, 0.02380841706289254, 1.1676095099626187], [-0.07234262086557179, -0.023459261227348177, -0.3740466871195107], [0.03142813896435996, 0.08799344120523048, 0.20751375174363465], [-0.06658437779277977, 0.2534403425241556, -0.6621393322145995], [0.5553912347001289, -0.3407627257538553, 0.05582276759208399], [-0.6909583154947884, 0.07175743774208213, 0.64723258918574], [-0.459940051104766, 0.17449461402349523, -0.32508568015998046], [0.037885722149582524, -0.2223983832836452, -0.3978653885958214], [0.3072905596226488, 0.13639291919213267, 0.25643567793217614], [-0.17683688917946663, 0.06399373405276136, 0.2636244829114253], [0.020455184067922298, 0.093343907285995, -0.08501456085867894], [-0.28009497100050623, 0.13694210686865899, -0.40128289917465476], [0.07564391757278066, -0.12658673099797801, 0.07228245704707593], [-0.2881224698940012, 0.21547491617058287, -0.37731095993841446], [0.7142813082443469, -0.11400066585691197, -0.5581073482838481], [-0.595239737150555, -1.059641166796091, -0.8693728336925909], [-0.4458015537582384, -0.029848453063340392, 0.5383653882864707], [-0.0980094314331143, -0.0792218650009363, -0.04636367835079007], [0.05436186666604343, 0.10677020900331949, 0.17537393137074245], [0.4310968994530445, 0.49372280652119904, 0.4305389700251128], [-0.16490542695246238, 0.12265345708622716, -0.8536381953835748], [-0.4214979421892645, -0.41909858853882265, -0.10879006779863357], [0.6835262841382013, 0.2895977689988271, -0.4023601914802003]] | null | null | null | null | null | -15,009.159337 | null | 2.111268 | 0.81878 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 10393882616644216810943348116929776056167373558287678624505661289279422899792431519516113513367739341035608303280500284027794211227357277236955010975074475 | PO_1039388261664421681094334 | null | null | null | [
"QM-22_n-tetradecane_train_152768"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10299377942978015305443934375508797363926193532396186260867865020090780969864880448724971547275559047765513144995580480993239070588481998934143350678799288 | CO_1029937794297801530544393 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
6.25681782,
-7.09234619,
0.57064599
],
[
5.90054417,
-7.79534292,
1.88947403
],
[
5.23357916,
-6.94822311,
2.9941709
],
[
6.02519512,
-5.83951807,
3.66409397
],
[
7.31547308,
-6.29703903,
4.41146517
],
[
8.09779072,
-5.16631413,
5.14819479
],
[
8.55287457,
-4.00710487,
4.25270891
],
[
9.3967886,
-2.87687206,
4.96315908
],
[
9.34495068,
-1.54334402,
4.1866641
],
[
9.84219074,
-1.62387204,
2.69111395
],
[
9.97395229,
-0.259022,
1.99072301
],
[
8.65319824,
0.48922199,
1.94309294
],
[
8.75979137,
1.79261005,
1.13473403
],
[
7.48710012,
2.64074302,
1.22633505
],
[
5.34882689,
-6.55342102,
0.205457
],
[
6.52352381,
-7.83885384,
-0.212988
],
[
7.07450104,
-6.38985682,
0.698762
],
[
6.82753515,
-8.29960728,
2.27789903
],
[
5.18753386,
-8.6400032,
1.59123302
],
[
4.77033281,
-7.63419294,
3.77508497
],
[
4.35958576,
-6.41746092,
2.51285601
],
[
5.36479712,
-5.37091494,
4.45654297
],
[
6.30537987,
-5.02462721,
2.94379497
],
[
8.05874538,
-6.75158405,
3.76746798
],
[
7.07762194,
-7.0295682,
5.17375803
],
[
8.98441219,
-5.56537485,
5.72913408
],
[
7.37612915,
-4.75122023,
5.877491
],
[
7.6564908,
-3.5807569,
3.7655499
],
[
9.2328701,
-4.38955021,
3.45334911
],
[
10.49193001,
-3.20401001,
4.9363389
],
[
9.01951313,
-2.6952219,
5.988585
],
[
10.01381969,
-0.81672102,
4.69903898
],
[
8.30249214,
-1.11958206,
4.23791885
],
[
9.13263988,
-2.28961706,
2.16213298
],
[
10.81138325,
-2.17526293,
2.69061995
],
[
10.30682755,
-0.454083,
0.95213503
],
[
10.79957581,
0.33325201,
2.47531009
],
[
8.32087517,
0.742001,
2.95230508
],
[
7.86792278,
-0.16037101,
1.50756502
],
[
9.0654726,
1.57901096,
0.068526
],
[
9.58062935,
2.39231205,
1.59880698
],
[
6.60819387,
2.12038898,
0.78720802
],
[
7.61722994,
3.66721106,
0.75759202
],
[
7.19437885,
2.80296707,
2.29542899
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11897217884790953112921121721610440765999995625609026144914051067851821376775281872968002283259520027716956094301899013085754480043538839047487274267218083 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.9723542647926838, 0.2447248163729901, 0.03460448004853895], [-0.00390602021619291, 1.344405775709084, 0.18550716391159253], [1.378767029380285, 0.14904737568242907, 0.44794739661792415], [-0.9677797577043148, -0.5774764982948194, -1.0607590825346382], [-0.47079164992287015, -1.0740732841457055, -0.1505411867314075], [0.24200973123061267, -0.19539305630973744, -0.29712493117953165], [-0.9052206993233778, -0.2007594632313, -0.06226389571583759], [-0.18775327980210477, 0.4821302157163211, 1.0815130288123562], [-0.14274200181579433, -0.4288687812860139, 0.4290662420236414], [0.24648345106748448, 0.4949039714022674, -1.1181790195305525], [-0.4244783651978287, 0.7516517812816828, -0.11435136435446903], [-0.1164771526079895, -0.4656016206914279, 0.632594269347093], [-0.2729827849012219, -0.27773469812105317, -0.13314664409671065], [0.3473185250872207, -0.6147451556393162, 1.1672809229539107E-4], [-0.46679615530993984, 0.018968057887665597, 0.005985528609331947], [-0.045628342791396194, -0.3157520607623873, -0.3387372105311613], [-0.37867930114369214, -0.4290209906046018, 0.10772511678918972], [0.557151926277307, -0.18769825819031793, 0.08085091608636272], [-0.6463270465842766, -0.7791224779627594, -0.6067742210196209], [-0.5686499004787384, -0.5431964914896213, 0.639697199474301], [-0.3214352276172273, 0.5255587224775866, -0.2926465833566217], [-0.394621170383083, 0.16424876715571696, 0.7216171803354748], [0.32275008987273085, 0.5327593545322665, -0.2857843085033971], [-0.1238675320902334, 0.5290379395369283, 0.7965093072873927], [0.34574963782029017, 0.6034477274995375, -0.3236864857144485], [0.7840322569285585, -0.08202796720206382, 0.46973235534080626], [-0.2546353913633384, -0.09927749960756554, -0.305193567726699], [-0.20071112648823497, -0.15574818524498962, -0.005096441069337537], [0.5455151124947312, 0.041770145097597425, -0.049201662233513695], [1.1228183184234557, -0.1881847109449939, -0.6182999631372811], [-0.3535709342247523, 0.19046733650314032, 0.05010926171766067], [0.259293716421065, 0.06003783443149068, -0.030006318809308166], [-0.6336782465213603, 0.2662218115201655, 0.10437908288361214], [-0.09421448288183684, -0.24672204945878434, 0.24077817272379565], [0.1770302361517268, -0.28079842487830403, 0.04566948044506858], [-0.06508491031642136, -0.10679694847820655, -0.07067808855385294], [0.6173702521642852, 0.17808593118909438, 0.20702678476828779], [0.12453499052106783, -0.06938430934585645, -0.34483072548138327], [-0.07500731238220051, 0.0017097837307584816, -0.025478605801991346], [0.300434455417475, -0.19398717699548373, -0.7081517978471615], [0.10408546288052548, 0.20637475295758048, 0.35421371006338326], [-0.2523404245090902, -0.24785796292081305, 0.17968824279963375], [0.2323732358578566, 0.9968666499540452, -0.29176880867138716], [-0.31269244777050376, -0.02219067883222602, 0.4173687502018989]] | null | null | null | null | null | -15,009.090666 | null | 1.547671 | 0.726269 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 3225705024121237643036683464886492966334609085150409890399962453732018396602683791148341497510096049278459150283202584581710811571070297718440585804818023 | PO_3225705024121237643036683 | null | null | null | [
"QM-22_n-tetradecane_train_152276"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 1035623675452839375684051511482638615130528857729503842853278306275696108283915923477146031627300591837305078177502328637285308644898164313106693045554845 | CO_1035623675452839375684051 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.82804394,
-7.35648012,
0.78848302
],
[
5.87831497,
-8.19336224,
2.07764697
],
[
5.36573315,
-7.42671108,
3.30232
],
[
6.08809423,
-6.12613297,
3.71284103
],
[
7.5367322,
-6.37498093,
4.15602207
],
[
8.22946835,
-5.21585989,
4.87998009
],
[
8.27944565,
-3.904495,
4.09124422
],
[
9.12964725,
-2.85841799,
4.79288292
],
[
9.15554619,
-1.50390899,
4.10042286
],
[
9.81275654,
-1.45647299,
2.72112203
],
[
10.01397896,
-0.009518,
2.23114705
],
[
8.70053196,
0.74616098,
1.85874903
],
[
9.00236511,
2.23419499,
1.49938905
],
[
7.80854797,
2.91659403,
0.85954899
],
[
4.81506777,
-6.93666077,
0.61468601
],
[
6.10229492,
-7.88620996,
-0.161428
],
[
6.5354352,
-6.47165108,
0.866243
],
[
6.94569683,
-8.6463623,
2.18094611
],
[
5.22464514,
-9.06223011,
1.96817505
],
[
5.45966291,
-8.08755589,
4.17870712
],
[
4.29876089,
-7.18680906,
3.13674998
],
[
5.52816391,
-5.67950583,
4.5620122
],
[
6.04368019,
-5.38060522,
2.89609909
],
[
8.13169479,
-6.73190689,
3.305197
],
[
7.55593777,
-7.24158382,
4.86961412
],
[
9.25642776,
-5.56669712,
5.15047407
],
[
7.67448092,
-5.04211283,
5.84317207
],
[
7.24700689,
-3.50729704,
3.95254493
],
[
8.72785568,
-4.06014013,
3.09979105
],
[
10.16549492,
-3.21751308,
4.85132122
],
[
8.7693882,
-2.76094794,
5.84035921
],
[
9.67947674,
-0.73808801,
4.72093678
],
[
8.09802055,
-1.16187203,
4.06061506
],
[
9.18330956,
-2.02890897,
2.01940703
],
[
10.78102779,
-2.00620794,
2.73549891
],
[
10.72026634,
-0.054323,
1.34827197
],
[
10.54662991,
0.59567499,
3.02794194
],
[
7.95765591,
0.74716097,
2.74704099
],
[
8.22445869,
0.30840501,
0.95250303
],
[
9.88176537,
2.27602911,
0.815
],
[
9.34004593,
2.7384479,
2.42029095
],
[
7.4856658,
2.37576699,
-0.064067
],
[
8.06761074,
3.94482303,
0.55695099
],
[
6.96499109,
2.9894681,
1.56767702
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 2778865291634134472217001121664056699771922944384556678904705495641586520297625054069232196987990634026656060402186526361099437107469684557764639300654431 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-0.5501770370971542, -0.8112844098245005, 0.4318656593560472], [-1.317801026637811, 0.3245478053382141, 0.6122172468211481], [-0.4308994387154171, -0.2634625034000903, -0.3230442240964884], [-0.0508296848775983, 0.04854654509878097, 0.00243072111136702], [0.13219533585553672, 0.5997813341159863, -0.5571334143331544], [0.2073157767853363, 0.2193325996437107, -0.18554727312392313], [0.0022677131586901966, -0.03386965870981599, -0.1943486741271298], [-0.18498368726861147, -0.15298990556625622, -0.42211346433233754], [0.3095217631137047, -0.6710836865643176, -0.5188347729848353], [0.1660300275597312, 0.11086443398506356, -0.07389299618834978], [-0.23137101977026314, -0.11265854990585043, 0.24952918010125366], [-0.2137003406352904, -0.6092923596450416, -0.5494884956188126], [-0.3556740967687529, 0.8668469817571065, -0.10032239601084413], [0.03460345160719714, -0.300423656783386, 0.30274690577453395], [-0.1415850053062585, 0.05665889040297519, -0.12454064694844778], [0.056496396670969284, 0.009190666051081606, -0.7124064596782279], [0.6048294384422588, 0.7120994699376978, 0.11616810598477573], [1.4308724957423982, -0.8093185441996315, -0.1862368430436065], [0.17352222273481424, 0.36828484450202237, 0.12359910890002108], [0.3684144281110904, 0.1959628128131, -0.04200925770956816], [-0.024915534167350584, 0.17284242300787808, -0.07688627471368666], [-0.054672970171940824, 0.06164991623477724, 0.13847448446795532], [-0.06325325628665843, 0.05937706086937801, -0.07591902563171472], [-0.19553035322886905, -0.15726565044482968, 0.2622278595692479], [0.17560687333466232, -0.30202493995258356, 0.3219252799165995], [0.347565351009255, -0.3571355119154644, 0.045832488397745404], [-0.41163467550063937, 0.009322306542833237, 0.41622049544376843], [-0.313636556922285, 0.14840717094715258, 0.08047039278989315], [0.2071548257153431, 0.2612143306268945, 0.265257647762219], [-0.243596102000354, 0.2549758054474774, -0.16339156129731863], [-0.12587145004474942, -0.15609631263919213, 0.19374086529412032], [0.15000074080628656, 0.4038128648755063, -0.08416249720698968], [-0.23183021882938115, -0.13903292811655796, 0.24501175150735494], [-0.006858675308528309, -0.13736119671544642, 0.2758737335130487], [0.12943757039747428, -0.2812149436217369, -0.14705271369998932], [0.6417309422277295, -0.3060646575432117, -0.5062379092096803], [0.31738573983385193, 0.5290394821989411, 0.5477113489801656], [-0.8774872358794688, 0.22450257426898762, 1.2949017517210781], [0.00696151944270927, 0.24587564223447503, -0.4925596393636124], [0.2876617281728705, 0.09095535226964217, -0.08619469729840547], [0.12571718384347796, -0.23454581819242942, -0.010143002733597308], [-0.016101277647371303, -0.20355630946035125, -0.4649968971824439], [0.07893852941126774, -0.04248491183015511, 0.02339858318818141], [0.08817958908809802, 0.10707565608183696, 0.14785901171196805]] | null | null | null | null | null | -15,009.283179 | null | 1.654411 | 0.537467 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 12864558758755632117712226067025873182777841588859706629883399876943025047991823296298755925037452718051817253940726415933482667760964824894127660301394940 | PO_1286455875875563211771222 | null | null | null | [
"QM-22_n-tetradecane_train_151104"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10366471467806756723284603019960299120806415979975043047223474891607976237762188499402216158991326746059650869684497734967623403431290119946010690246550075 | CO_1036647146780675672328460 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.17899513,
-6.91551495,
0.93362498
],
[
5.75529194,
-7.97404194,
1.86158597
],
[
5.58181,
-7.65004301,
3.34896898
],
[
6.25626087,
-6.36143208,
3.81444693
],
[
7.79412603,
-6.45150518,
3.84895706
],
[
8.4782238,
-5.25268316,
4.59494209
],
[
8.27800274,
-3.82209396,
4.01760006
],
[
8.72771454,
-2.7189939,
5.02910185
],
[
8.90556717,
-1.33353102,
4.41396284
],
[
9.98434544,
-1.21922803,
3.31162691
],
[
10.09158039,
0.16995899,
2.66954589
],
[
8.89797592,
0.61059397,
1.79810596
],
[
9.14592648,
1.86957502,
0.942662
],
[
7.81530094,
2.51204991,
0.50751901
],
[
4.1109972,
-6.70981979,
1.26457798
],
[
5.11556482,
-7.22821379,
-0.132852
],
[
5.75208807,
-5.96901512,
0.99563301
],
[
6.82698822,
-8.1388483,
1.588045
],
[
5.30348492,
-8.94428444,
1.66877604
],
[
5.96410179,
-8.50888157,
3.94504094
],
[
4.51558924,
-7.58919907,
3.57937503
],
[
5.85201502,
-6.08522892,
4.84412098
],
[
5.93146276,
-5.50268888,
3.16813707
],
[
8.13121033,
-6.51906395,
2.79046011
],
[
8.05961514,
-7.41091204,
4.40593719
],
[
9.58625031,
-5.44692516,
4.68210602
],
[
8.0145874,
-5.2825551,
5.58491802
],
[
7.1981802,
-3.63329601,
3.84700799
],
[
8.82679462,
-3.6666491,
3.07722712
],
[
9.66894627,
-3.08080196,
5.49781084
],
[
7.98554802,
-2.64667296,
5.8222928
],
[
9.22496605,
-0.60954797,
5.21473217
],
[
7.94642115,
-0.95779699,
4.00337887
],
[
9.82552719,
-1.93755996,
2.49439001
],
[
11.00421715,
-1.44802201,
3.70548105
],
[
10.97198868,
0.133093,
1.96871603
],
[
10.28451729,
0.96314299,
3.44299603
],
[
7.98878098,
0.86911798,
2.41485691
],
[
8.63578796,
-0.22664,
1.13437104
],
[
9.76035404,
1.58485603,
0.053378
],
[
9.74546623,
2.58163095,
1.548895
],
[
7.19344282,
1.80362701,
-0.086135
],
[
8.03123188,
3.40142703,
-0.108755
],
[
7.21942091,
2.81559396,
1.39955699
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6459838218999938292980183180470782730987887167353459777838324575079303146722357489605218859587154508542873035016180324286202635791473275371360986665466653 | 1 | Gaussian 16 | DFT-B3LYP | null | [[1.2301156036144525, -0.28780673840206566, -0.05797838064451693], [-0.8694324832904159, 0.04086254561345045, 0.32361295215850916], [-0.4342583281377672, 0.2868713710016898, -0.05096389647270447], [0.3451680542414968, -0.8656421627251767, -0.7915769026120737], [-0.07859811532712876, -0.09746744284598063, -0.28164328944060063], [-0.158884417116838, 0.2806657559452106, 0.8405862463146692], [0.3626890951612363, -0.15662853103357863, -0.8155740386611883], [-0.44449183370944384, 0.7847603933985596, 0.5987888882211401], [-0.76955797348393, -0.6808045141271021, 0.008113887966206941], [-0.33297536791367294, -0.21917576233908476, -0.15751299058753487], [-0.2508980355272023, -0.5752175268875346, 0.5203506955226627], [0.4927699556180125, -0.38305891859778834, -0.5098600796155337], [-0.07991194914129054, 0.4323567400967613, -0.050174567742865585], [-0.2616591315072272, 0.056457315899980515, -0.020924667540458384], [-0.8455731583811039, -0.0738307754871703, 0.3878020900662143], [-0.21488047707501692, -0.03256816619175591, -0.38092284593084985], [0.21534893210621117, 0.15676634217338112, 0.12042791002255117], [0.25045426308821145, -0.1427805683661122, -0.3276213022882121], [0.43820394334561985, 0.43343506084364863, 0.13517318776074647], [0.0335827235754511, -0.2253458961692715, 0.0729961953382918], [0.44204002955056965, -0.014490738506097448, 0.028072334866035192], [-0.4623563740373477, 0.3386107122461187, 0.7712003943067999], [-0.19920086037778756, 0.469506612466279, -0.2838354121606678], [-0.2583357233111694, 0.1562927449354778, -0.3900770023142972], [0.018175643833801287, -0.8709304081047617, 0.6940796349671806], [0.7776626054780605, -0.062164651126352964, -0.11767940053656496], [-0.2393028736189698, -0.16305988896458504, -0.5554323723538013], [-0.18850918418833482, 0.17111001356759978, 0.33904060072699516], [0.10108549948646686, 0.29229177109369736, 0.13180504236631999], [0.061979531684827234, -0.33842970656996024, 0.02224827154736736], [0.2694850558977274, 0.07937201743684048, -0.4441334219018232], [0.41651977187423506, 0.3819271189011269, 0.3255952728448472], [-0.06568654850137998, 0.13563032993718083, -0.14414531002669353], [0.16076286522765326, 0.18249640188344493, 0.03290549495186947], [0.46494496089468246, 0.12698576623860014, -0.14756899125357772], [0.28927638107951165, -0.20158838695279857, -0.569197545493252], [-0.06890299879788954, 0.46367483583754765, 0.3910252252314456], [-0.5870924248407393, 0.5581006634151263, 0.1597143692796784], [0.27120460982123307, 0.11056464333392606, 0.05540213508328385], [0.1774678379426668, -0.28452498208035115, -0.29938853057285464], [0.1347828942715297, -0.026164061956307452, 0.24181432737566885], [-0.22470929097869138, -0.24334876185764875, -0.1565323717681194], [0.27923467981808253, -0.012938306300635836, -0.0059963272434209475], [-0.19773841678973428, 0.019227225105801618, 0.35798449024312823]] | null | null | null | null | null | -15,009.238088 | null | 1.264665 | 0.598474 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 1859025894740236452430296138900452744094750625237659761443942690616837462369117189682772082071306425568265477389321148237254743388802262330076268725136491 | PO_1859025894740236452430296 | null | null | null | [
"QM-22_n-tetradecane_train_152006"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 1039408326671153233549169849281250277645175944620697716270393030523009356388375198087321049971692615142946602039600176602721993471965425750671267866907913 | CO_1039408326671153233549169 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
6.25554895,
-6.57459021,
0.64498401
],
[
6.1768508,
-7.67301178,
1.67458904
],
[
5.45898581,
-7.27677011,
2.99902797
],
[
6.13423014,
-6.16087008,
3.79410601
],
[
7.5794549,
-6.45632601,
4.26869297
],
[
8.22924805,
-5.31154299,
5.0467968
],
[
8.39947033,
-3.99989796,
4.29003096
],
[
9.11448193,
-2.90805793,
5.04513979
],
[
9.09361553,
-1.53095698,
4.34436607
],
[
9.71199799,
-1.55976105,
2.93952703
],
[
9.86848831,
-0.157878,
2.25781012
],
[
8.58260441,
0.57068402,
1.87197399
],
[
8.79145622,
1.89667904,
1.11731005
],
[
7.435853,
2.596663,
0.81540799
],
[
5.25252819,
-6.20495605,
0.38823
],
[
6.73366594,
-6.97080278,
-0.27664399
],
[
6.91646004,
-5.67981815,
0.90180099
],
[
7.20364618,
-8.14648342,
1.86139202
],
[
5.56463194,
-8.49991608,
1.21140897
],
[
5.46724606,
-8.21018505,
3.63341498
],
[
4.42856121,
-6.98442698,
2.7329669
],
[
5.56014681,
-5.985116,
4.74913692
],
[
6.17143679,
-5.22442913,
3.20009208
],
[
8.25915813,
-6.70217085,
3.41183305
],
[
7.500494,
-7.36233997,
4.9490428
],
[
9.23102856,
-5.64179897,
5.37879181
],
[
7.66789007,
-5.12619019,
6.03651094
],
[
7.36401606,
-3.6098671,
4.0038991
],
[
8.9064703,
-4.22981977,
3.35124993
],
[
10.14169788,
-3.24578309,
5.17437506
],
[
8.62129974,
-2.81231904,
6.05847406
],
[
9.63741016,
-0.78613001,
5.00286102
],
[
8.05445099,
-1.16597795,
4.27364206
],
[
9.1652689,
-2.24688506,
2.29463196
],
[
10.69047642,
-2.03637695,
3.07357407
],
[
10.52026272,
-0.210905,
1.32978201
],
[
10.36024284,
0.54792702,
2.98452997
],
[
7.96680784,
0.76678097,
2.77598
],
[
8.05086327,
-0.109284,
1.16608202
],
[
9.24301624,
1.67241895,
0.101633
],
[
9.46370983,
2.516541,
1.71019006
],
[
6.76502085,
2.00142097,
0.186775
],
[
7.60053778,
3.5057869,
0.19999599
],
[
6.86751413,
2.89510894,
1.74512303
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8002643583745189155651520137598656470897401125279037742570351222468965933762889608769832103654278036446019666382539942244104657175273618722959735024944264 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-1.2589417859840342, -0.9551623251023236, 0.6700048515967593], [-0.14479837027874265, 1.1288737810440308, -0.41083094859201524], [-0.9469157682030231, 0.9225962157932511, 0.11271100041428271], [-0.4040998000098712, -0.37828232278575363, -0.6530869915239913], [0.2512919285611153, 0.7739812996950531, -0.09249441473766025], [0.24370100301721856, -0.13214339956777535, -1.6310678588977154], [1.9558804878814453, -0.07833689122630913, 0.4564726611208549], [0.6518718880786432, -0.5096081114867903, -0.5741561754227871], [-0.12673122700650225, -0.354015220884414, -0.41435593129106757], [-0.3778452352154846, -0.9066929131041783, -0.17994021092837711], [-0.7491516403797436, -0.4038334337023426, -0.34091236396908864], [0.3405015016530357, 0.5766378043805737, 0.6774646508695754], [0.9226841475279759, 0.7932681743986797, 0.9658730274565995], [-0.2806816967860086, -0.796755618988756, -0.4876061516407864], [0.0477155644945988, -0.14152227038440812, 0.0710282728307391], [0.31872117091619173, -0.07609643176317687, -0.05059571447233662], [0.7749758024725829, 0.8532515014390544, -0.12955121316574422], [1.0548691989700947, -0.6381031153944962, 0.06098811423132276], [-0.4207307249482745, -0.3925920556156926, -0.34413087114828184], [0.43962370661798794, -0.6320563945253265, 0.31849748492434815], [0.06257191389770957, 0.1410502158085175, -0.25782047419892273], [-0.08856062660523847, -0.17644299614555353, 0.7904337900606523], [0.3630207674939699, 0.14573990832716932, -0.19577100850285248], [0.437068544104262, 0.08244757126952214, -0.3471046092881243], [-0.4026090742849182, -0.5964435277411432, 0.6473308053338829], [-0.03216090342039931, 0.08153328691665339, 0.0012685823951221575], [-0.4466592738373076, 0.14694164203507387, 1.1426394684041523], [-0.9325052481215867, 0.3450143022608963, -0.14498194705825565], [-0.21690547807704005, -0.028299620402575117, 0.4306454137039901], [-0.5941860989958712, -0.08446948694751984, -0.3892208248972407], [-0.5702028469048709, 0.01481315486675476, 0.6056383075575921], [0.32413951412551567, 0.515336015539999, 0.5843305456173096], [0.09592580927460802, 0.039028320480333, -0.12757403468611525], [0.4125433034261282, 0.10979125544488522, 0.34028090098521757], [-0.47288247117076904, -0.10968275488332431, 0.2567519236447826], [0.3892372799587096, 0.1449001859715818, -0.8754118412516969], [-0.2614508721355107, 0.615875412673965, 0.38147460471073064], [0.03458442544237366, 0.20466856877151834, 0.2898826472505084], [0.3896373436406736, -0.19177345700723852, -0.4517541722446324], [-0.06583104450990424, -0.24595123267309804, -0.9450347489888533], [-0.2509448296082546, -0.5344645102769869, 0.03622273249987638], [0.05986711316875029, 0.5189031643340657, -0.08123298204484498], [-0.052007764434641224, -0.022260612843469075, -0.36043835128468593], [-0.47362860536425183, 0.23033589355973177, 0.6451345688484484]] | null | null | null | null | null | -15,009.114525 | null | 2.009968 | 0.829921 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 3871049765736939917295660796951465015525814632924250047636092332412211281654737730960123697599213554953579715411880366023289906530845758380868620296363655 | PO_3871049765736939917295660 | null | null | null | [
"QM-22_n-tetradecane_train_153006"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 1040107266985282328842901259146491264051997730428296175889058623649771855300419294180247892374326054161057254166625926014994764842086314286336145433773614 | CO_1040107266985282328842901 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.761199,
-6.33762598,
0.78760201
],
[
5.81658983,
-7.58143187,
1.69289505
],
[
5.4665308,
-7.29305983,
3.17083311
],
[
6.14791679,
-6.11534023,
3.89609408
],
[
7.64685297,
-6.35736322,
4.052279
],
[
8.41205502,
-5.30193377,
4.86805391
],
[
8.45320606,
-3.93769097,
4.17452908
],
[
9.20713806,
-2.90315604,
5.03768921
],
[
9.15391636,
-1.50568199,
4.43515778
],
[
9.91960812,
-1.39643204,
3.13616109
],
[
10.00318909,
-0.017305,
2.46089292
],
[
8.67973423,
0.431027,
1.89132094
],
[
8.77632427,
1.65125203,
0.998981
],
[
7.44306421,
2.15549898,
0.49178001
],
[
4.76585722,
-5.810709,
0.89107698
],
[
5.85672283,
-6.66994381,
-0.263044
],
[
6.46999216,
-5.52299404,
0.969428
],
[
6.79666519,
-8.08378506,
1.701334
],
[
5.13260603,
-8.37231064,
1.33624697
],
[
5.64483404,
-8.19084644,
3.73375106
],
[
4.37915802,
-7.13223886,
3.23984098
],
[
5.70554209,
-5.99299288,
4.86684084
],
[
5.96679878,
-5.22275496,
3.2836349
],
[
8.10842896,
-6.48936319,
3.03575206
],
[
7.78166819,
-7.33561516,
4.58201504
],
[
9.42185211,
-5.67357016,
5.06922483
],
[
7.94265699,
-5.1885972,
5.89553595
],
[
7.40969896,
-3.57282495,
4.03518486
],
[
8.90037346,
-4.04464102,
3.18739605
],
[
10.241395,
-3.21849394,
5.20277309
],
[
8.70648289,
-2.85606408,
6.05197287
],
[
9.55897999,
-0.78320402,
5.20773983
],
[
8.11492252,
-1.19000304,
4.25428677
],
[
9.50743866,
-2.10424805,
2.36076689
],
[
10.97289944,
-1.79042804,
3.29811406
],
[
10.77328777,
-0.105313,
1.69317305
],
[
10.39681244,
0.71021903,
3.27289104
],
[
7.95579386,
0.65943098,
2.72482896
],
[
8.21465206,
-0.47635201,
1.385952
],
[
9.4588747,
1.44225395,
0.14487401
],
[
9.24225235,
2.49141908,
1.57091904
],
[
6.85216522,
1.30636001,
0.01384
],
[
7.62293291,
2.93210292,
-0.251057
],
[
6.81899023,
2.5662601,
1.29993999
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9973445272799751082437888722310660922452157310714306216113948410638901554426071914537396658130144561833926547996067190280093418902892563581715479240494167 | 1 | Gaussian 16 | DFT-B3LYP | null | [[1.2030974211237722, 0.18507419010669068, 0.36943567036350733], [-0.3174196783981317, -0.48255084822512123, -0.8375831975965851], [0.7643129226407008, -0.5720211311971902, 0.20755951738334516], [-0.65836032450412, 0.6766789216844329, 1.5696318584620346], [-0.4801540656780339, 0.6186959130538777, -0.22067420137410135], [0.817866434412082, -0.027196617063484307, -0.23847600678015485], [0.19909698780226479, -0.08339630840734152, -1.2497094680586094], [1.3347096307385027, -0.052603746192219886, -0.30462226856132374], [-0.365375383946043, -0.8033906083054407, -0.6965689772350308], [-1.2417215641567743, 0.8374412726914153, 0.9471301982227905], [-0.6278413276859197, -0.18855546404871623, -2.1409536495467947], [1.0409482169673596, 0.5281678781617575, -0.4442990009578545], [-0.429117149870061, -0.357942324148114, -0.016777992050282027], [0.722042955050984, 1.0734829588155066, 0.5140730895722568], [-0.48276784934824307, 0.6061103621334827, 0.15174137777729932], [-0.02381921569698154, -0.3096292352339238, -0.033230482415881314], [-0.5583305200550208, 0.25401935499959444, -0.22530218741224464], [-0.31027715327926386, -0.25293692048733984, 0.3915461307710722], [0.13484717185539283, -0.24863906411991749, 0.12363510434698445], [-0.19723088098755123, 0.9239316468755909, -0.5853157924227632], [0.20503058012383532, -0.0793190527077373, 0.05292102034616815], [0.5276233184712693, -0.2449675285296571, -0.841493845798816], [0.0559754911313427, -0.3637483897433002, -0.2102159813692394], [0.10287653008322831, -0.15179125718237713, -0.58492755581623], [0.06681886241871236, -0.2780648277917741, 0.332721342902246], [-0.3721867509528481, -0.004128163546023786, 0.06526694443392166], [-0.21690650651838184, 0.09913763158507945, 0.8002800874671376], [-0.3232725380743702, 0.07679268655158199, 0.08007392865262555], [-0.21329102098125013, 0.0028009599944184807, 0.39895450797679777], [-0.3351227534353714, 0.07013095776001022, -0.03262678734823907], [-0.4288374138250887, 0.1853611252410556, 0.6732819799324358], [0.16625268511023297, 0.33684230735887705, 0.7019328130532388], [0.2179287772121406, 0.10930428846953837, -0.16843040965151485], [-0.061246767228787885, -0.3353978614943055, -0.5643998666337102], [0.7201814762223085, -0.40966366766906126, 0.015759835121890508], [-0.2022368192188095, -0.26259964111431205, 0.4080772968993199], [0.45177474107146853, 0.6092753903629017, 1.2338796989254759], [-0.4501261496005478, 0.11247343046432469, 0.3903665085520166], [-0.31250938521166166, -0.933681785016617, 0.021888831298404895], [0.1587435206530101, -0.03212490797343597, -0.1751245343453536], [-0.07108895086990588, 0.3967325604578181, 0.14721829275602066], [-0.4833036672873259, -0.8734511178335371, -0.2974828287664814], [0.25183545981026173, -0.3180269730104702, 0.3163269594724589], [0.02058065391162307, -0.03662639572653665, -0.04548796054823918]] | null | null | null | null | null | -15,009.186994 | null | 2.239067 | 0.813638 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 12656038851119451732390670593649988533537032981774063696555906142551637954975135941431348174816106889949828465762525839029419428105244042065302494805225270 | PO_1265603885111945173239067 | null | null | null | [
"QM-22_n-tetradecane_train_151157"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10405576716869933671016927767754035437885573350549923459357954512319635875978420476581703987446083589366819065495138570970659620618563014969665296265958149 | CO_1040557671686993367101692 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.60489082,
-6.47500277,
0.80171698
],
[
5.91083622,
-7.62017679,
1.80061901
],
[
5.4025979,
-7.42657089,
3.235955
],
[
6.13784981,
-6.28682423,
3.93603396
],
[
7.65349388,
-6.457057,
4.14506102
],
[
8.33412075,
-5.303442,
4.887959
],
[
8.36610222,
-3.94112611,
4.12599802
],
[
9.02295303,
-2.86215591,
4.92885113
],
[
8.98889542,
-1.473019,
4.25270605
],
[
9.90541935,
-1.45557499,
3.01303792
],
[
10.09124279,
-0.089332,
2.34955502
],
[
8.74652767,
0.54497701,
1.85663903
],
[
8.99634647,
1.87573695,
1.11410904
],
[
7.67911005,
2.45422292,
0.63248301
],
[
4.53085804,
-6.40833521,
0.542512
],
[
6.20455217,
-6.66388988,
-0.135848
],
[
5.9437542,
-5.4674201,
1.15564597
],
[
7.01274014,
-7.86727715,
1.84334898
],
[
5.47106123,
-8.58993435,
1.39218402
],
[
5.64177084,
-8.34508038,
3.8357439
],
[
4.28404522,
-7.38249111,
3.28082991
],
[
5.72038507,
-6.25004101,
4.98415804
],
[
5.8851018,
-5.31497478,
3.42487502
],
[
8.23800659,
-6.60444784,
3.16915393
],
[
7.79499102,
-7.41669083,
4.77610302
],
[
9.39864445,
-5.58762217,
5.11576891
],
[
7.76503181,
-5.16912222,
5.85189581
],
[
7.33476019,
-3.66622806,
3.81893706
],
[
8.91618061,
-4.07719088,
3.18035698
],
[
10.10320282,
-3.07460189,
5.18137503
],
[
8.59691334,
-2.72499204,
5.9599781
],
[
9.36728191,
-0.70033199,
4.98460293
],
[
8.01689053,
-1.29310501,
3.80585909
],
[
9.44979572,
-2.17449498,
2.29421806
],
[
10.88811588,
-1.86866796,
3.33274388
],
[
10.87314415,
-0.239867,
1.556041
],
[
10.57219124,
0.61732,
3.06831408
],
[
8.03249073,
0.75490201,
2.677912
],
[
8.19464016,
-0.185127,
1.225577
],
[
9.70319939,
1.65382397,
0.27606699
],
[
9.43155766,
2.60899496,
1.85223997
],
[
7.28768492,
1.90667903,
-0.247159
],
[
7.73111105,
3.51966691,
0.32451001
],
[
6.88942814,
2.36392307,
1.42851496
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 819767041246449521842154853458939865320109074636206582100877870497160537221256886444359505170146897972142956094798445282881393976163204334646100848087589 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-1.0225848825886779, 0.05634110202835603, 0.31098214981907435], [0.14304230668760273, 1.3370457352464236, 0.5648163853771431], [-0.5059000662288957, 0.9442865579126868, -0.13470010474351404], [0.7863534490370226, -0.8534787869755943, -0.9629429980737843], [-0.856251979053784, 1.280388901726132, 0.514363624251318], [0.15452536848957796, -0.39448027391925505, -0.29480219640905464], [0.33032250347247505, 1.401805658098833, -0.10871550580135236], [-0.6673900394852085, -1.5615169420544859, -1.3883037659428856], [-1.4474268018008365, 0.256144629032444, 0.18805152779122955], [-0.17202326947912672, 0.3665863736260238, -0.41389313268725325], [0.15342493625384168, -0.021047052060133728, -0.22876803473414303], [-0.8899144068332253, 0.0656901480460763, 0.1769114511767478], [0.0694125914827562, 0.27887112580375284, -0.5355906535462684], [0.8991966041637279, -0.25569005795936417, 0.335859631656778], [-0.18357935061637043, 0.051048228662732856, -0.0704168644530333], [0.6521356832828175, -0.14733553506898694, -0.48732333027178876], [0.2314646079323678, 0.5388610970132229, 0.008416249720698968], [0.7208453351084467, -0.5135347005298194, 0.1337647373431382], [-0.23259435074634568, -0.9164445939072169, -0.24530537151044157], [0.09607647593118314, -0.1940833362609429, 0.4483006662188357], [-0.5503786116001489, -0.5190743998174769, 0.06073666032325031], [-0.081886556517565, -0.39822431462411295, 0.6506752965774477], [-0.26754181598237814, 0.5319139757492991, -0.4652252111603256], [0.8061242053919706, 0.03848787455521205, -0.9108611858625326], [0.04202519855036621, -1.0816086738571447, 0.9247888527339891], [0.7084294770094501, -0.11953110917249318, -0.07733107559401932], [-0.6270211457158267, -0.07695158073889156, 0.3812750870904196], [-0.18399484091846152, -0.14061312823824842, -0.2424694445104016], [-0.04352723713007915, 0.12356259923238684, 0.05296010111715692], [0.5933571752743726, 0.21666996500976562, 0.4556751048602815], [0.26500413697146297, 0.40141556810774814, 0.5999361145379286], [0.7755856681882761, 0.32831601441460445, 0.5675083305893298], [0.8792191310990761, -0.5272443378368125, -0.7017070701787116], [-0.41470097336124473, -0.25073348491251274, 0.0426222087492867], [0.09151893812495383, -0.09972898535661998, 0.34246582461589203], [0.7916710049948493, -0.3917939851344483, 0.009769678526520418], [0.19712957951538299, 0.21565335074338685, 0.11723305699421958], [-0.41767728260444176, 0.12553309284329406, -0.20337581800486368], [-0.24882932576815223, -0.16774906726256597, 0.18153738033220743], [0.20091115832921697, -0.5553007318620496, -0.3767134355188231], [-0.15169149837222157, 0.5625975231821889, 0.6391289856329512], [-0.03298571337653062, 0.028085190382807816, -0.11065360350999259], [-0.10195247553761234, 0.22204202835870812, -0.15767548431954082], [-0.4879223973533928, -0.18518269066825163, 0.4089956950175559]] | null | null | null | null | null | -15,008.907156 | null | 2.193429 | 0.816301 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 12583431097452694191967179093245467747713860295099677947400196220213739563250338472110156594992860969203481345683554373421822747298335277628272893046923130 | PO_1258343109745269419196717 | null | null | null | [
"QM-22_n-tetradecane_train_150514"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10474761382812246939220470886322893781441221128941043489041696345927514520083279822757947362304295032734731853919765491329807293654106131648441678273690698 | CO_1047476138281224693922047 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
6.13654804,
-7.07867813,
0.50527197
],
[
6.19510317,
-7.96489191,
1.77367699
],
[
5.52865314,
-7.29423809,
3.00356507
],
[
6.24805784,
-6.10426712,
3.57435393
],
[
7.64248323,
-6.43426991,
4.24713993
],
[
8.2122736,
-5.18198776,
4.96584606
],
[
8.40775204,
-3.93097305,
4.09978104
],
[
9.01755714,
-2.85722399,
4.95302582
],
[
9.12184906,
-1.47036397,
4.35199308
],
[
9.91089058,
-1.32671702,
3.06094193
],
[
9.90812874,
0.102277,
2.49392796
],
[
8.56114101,
0.56887299,
1.94286394
],
[
8.65950298,
1.99417996,
1.32469404
],
[
7.31259918,
2.45062089,
0.82637697
],
[
5.18266582,
-6.60556316,
0.19838101
],
[
6.48179293,
-7.6353178,
-0.39096501
],
[
6.84370899,
-6.22476101,
0.66659898
],
[
7.19695282,
-8.30712795,
2.06539512
],
[
5.6515398,
-8.93324089,
1.61912704
],
[
5.40153503,
-8.04503155,
3.78987503
],
[
4.50569582,
-6.92477608,
2.69150496
],
[
5.54960203,
-5.62109613,
4.33632708
],
[
6.4138751,
-5.43378305,
2.71448207
],
[
8.33235264,
-6.83955383,
3.4762249
],
[
7.44210005,
-7.24468803,
5.00014019
],
[
9.20084,
-5.44443512,
5.46908998
],
[
7.49991512,
-4.90478897,
5.78675413
],
[
7.44237518,
-3.55472207,
3.72780395
],
[
9.06099415,
-4.19918013,
3.227916
],
[
10.05259323,
-3.16245699,
5.29942179
],
[
8.40866184,
-2.69548106,
5.89429522
],
[
9.55994034,
-0.778337,
5.07266712
],
[
8.08668518,
-1.16478097,
4.07554007
],
[
9.44069195,
-2.00180101,
2.32706094
],
[
10.97205067,
-1.68441606,
3.19127893
],
[
10.57735538,
0.062732,
1.57849801
],
[
10.30879402,
0.85882401,
3.2299819
],
[
7.80514717,
0.56147599,
2.74278307
],
[
8.20753765,
-0.110774,
1.14419901
],
[
9.42203617,
2.03644609,
0.50178897
],
[
9.0223217,
2.77097797,
2.02982998
],
[
7.05694723,
1.83156097,
-0.071797
],
[
7.39971781,
3.54010201,
0.50251597
],
[
6.48934078,
2.3539989,
1.55101395
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10480912680421448210402075016853036804177940536924811482880227828863350575005130829176202190930857407709673579401545037447569733457403781045751272895600181 | 1 | Gaussian 16 | DFT-B3LYP | null | [[-1.3512968469198792, -0.16358336560756612, 0.041325344217264776], [1.641221660265402, 0.34925559435451914, -0.1727694036726096], [0.8326086268262518, 0.24119520568789948, 0.731533925973874], [-0.6889230300793472, -0.31865277956696136, -0.7423145623393933], [1.270179050305317, -0.37893229771377734, -0.11077136004362978], [-0.17735985160177678, 0.7530561179339238, -0.4425177405538402], [-0.25230288640011417, 0.7451335200572934, 0.11096213591253548], [-1.1131602257825217, -0.7580980516121454, -1.4673600518877903], [0.5014607991769745, -0.19830200264504594, 0.916833858955092], [-0.6184783977100851, 0.3167085112102703, -0.009056968676646357], [-0.7012792385805189, 0.2752602682526593, 0.999941175345385], [-0.5063212129583669, -0.9110169947258168, 0.03763169713815555], [-0.30770913524876525, 0.1552817870964789, -0.4806523455081407], [0.06363789334849523, -0.9370854116373358, 1.625399090221661], [0.17765604270821797, 0.4263249316270479, -0.6309225379459813], [-0.09149785507744673, -0.12706289933923584, -0.2324025464360982], [0.25681311590462025, 0.3382533288798399, 0.36065535240780777], [-0.4040051834064248, -0.33132934754610666, 0.39388120683765093], [-0.09258388913439769, -0.48513275021373425, 0.1882078508751846], [0.22691066967083484, 0.282176536276329, -0.19792764999662724], [-0.5690170540377645, 0.5412825621525137, -0.2493409753357025], [-0.8714538847477428, 0.17195950611593452, 0.7325438553715311], [0.03856912142121501, -0.4982248084949707, -0.36798505385088487], [0.050099491524913484, -0.16877390905967923, -0.2735617973766607], [-0.35597543008190313, -0.3863077647965649, 0.3867463950288467], [0.8942014645665587, -0.2399430783542463, 0.44537166527736194], [-0.3876087430939541, 0.2288996752258947, 0.25342337324201575], [0.07770182869774168, 0.16862272818243323, 0.240511806416267], [0.3717167532596411, -0.309115014563019, -0.3213740353573896], [0.7415617432771886, -0.03571776780104785, 0.1637638570630537], [-0.4074082958064728, 0.5283298576730925, 0.5765467873218235], [0.2014865712599594, -0.31189951949596856, -0.46312461971967944], [-0.18752805114824847, -0.26364865128295784, -0.5181241200176449], [-0.18557195571612656, -0.001389424252784787, 0.2808056239676967], [0.6017127469559048, -0.22267143445989562, 0.018703748462820524], [0.09954489435643606, -0.3488699288513405, -0.928236188111735], [0.16033040564342232, 0.5924305496254021, 0.5110520431306911], [0.18342611285644078, -0.12135042190615436, 0.031623028598632884], [-0.028897659042837406, 0.09017990749791772, -0.14099879374142704], [0.46848177066916574, 0.2796722816090225, -0.28065701419380523], [-0.06992372682963557, 0.4787281317576149, -0.35575328675207224], [0.2254939917224921, -0.4587902536846229, -0.34354260270076675], [0.4152568459064928, 1.0413179416297402, -0.18424783748854667], [-0.13176801847801484, -0.028171579455519822, -0.13382181583760863]] | null | null | null | null | null | -15,008.982441 | null | 1.991729 | 0.799077 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 9255407606674233057182686912110495563813635844219435346383691878302082879606862955185136194338302951795205409747247369252597591538573154556766249405835169 | PO_9255407606674233057182686 | null | null | null | [
"QM-22_n-tetradecane_train_153561"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10479049368897088006465108602898302066629488929881773565897717336906953088667061761984178525724137241696662450679083597755954382855353071526917431541963064 | CO_1047904936889708800646510 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
6.11320019,
-6.95188189,
0.77415401
],
[
6.00324488,
-7.90699482,
1.92604196
],
[
5.28713179,
-7.35905313,
3.19621706
],
[
6.04044914,
-6.16430712,
3.81293511
],
[
7.47056389,
-6.40681124,
4.26260519
],
[
8.17722321,
-5.22670603,
5.05631018
],
[
8.23865318,
-3.90560699,
4.27945185
],
[
9.20252323,
-2.86378098,
4.88753319
],
[
9.25731087,
-1.49796295,
4.12584114
],
[
9.73566055,
-1.55383801,
2.67037702
],
[
9.93046284,
-0.203841,
2.02032399
],
[
8.66420174,
0.61534297,
1.79404902
],
[
8.99121475,
2.024369,
1.27567899
],
[
7.70027113,
2.86052799,
1.01601899
],
[
5.11594009,
-6.72400379,
0.32707199
],
[
6.70725298,
-7.42011023,
-0.049634
],
[
6.6206212,
-6.01207876,
1.01936305
],
[
6.99963522,
-8.27354717,
2.18026304
],
[
5.41388512,
-8.81255341,
1.57872105
],
[
5.2118578,
-8.18353653,
3.93993402
],
[
4.24471092,
-7.05890083,
2.896245
],
[
5.51104689,
-5.83838892,
4.74451303
],
[
5.96929121,
-5.34526396,
3.05024695
],
[
8.13172436,
-6.68053102,
3.39540291
],
[
7.50741386,
-7.28914213,
4.94730806
],
[
9.21978283,
-5.53033495,
5.2785511
],
[
7.57625294,
-5.05382109,
5.98005104
],
[
7.24667597,
-3.47032309,
4.18595982
],
[
8.60927296,
-4.1101532,
3.24116707
],
[
10.22899628,
-3.25356007,
4.94985819
],
[
8.90390396,
-2.62536001,
5.94044685
],
[
9.95575714,
-0.798877,
4.7331152
],
[
8.23965836,
-1.03307295,
4.18237114
],
[
9.07136154,
-2.21224999,
2.05334592
],
[
10.68128014,
-2.07369804,
2.67209601
],
[
10.41209793,
-0.364932,
0.992773
],
[
10.63889217,
0.372502,
2.61950302
],
[
8.05140495,
0.65859902,
2.70318103
],
[
8.06614876,
0.078152,
1.06004405
],
[
9.55707741,
1.90490198,
0.32229099
],
[
9.5910778,
2.598943,
1.95141196
],
[
6.97527122,
2.27505207,
0.39215699
],
[
7.90322685,
3.80257201,
0.47231999
],
[
7.25460386,
3.12709093,
1.99623096
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 4733546356822012136594991362464561657689028693876545254839017486590122287054158081078851435162095309461149249911164581279843432366930928963589175987851552 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.12148926148729866, -0.023122960908576434, 1.3937853582947306], [1.2151738935799714, 1.1050591933330873, -0.45958421040049985], [-0.334995226708987, 0.23448565437393354, 0.4129048005577743], [0.8104128057873168, -0.6447571308760043, -0.26281972756145927], [-1.5082015144537337, 0.11243332125199414, -0.16603362710442754], [0.958033219107985, 0.33562206170682, 0.7548024113323165], [-1.1649016239096341, 0.05963262854281769, 0.4712318228171647], [0.3942828131816276, -0.8253000084306817, -0.14913016521044473], [-0.041214786773020234, -0.5117853218074013, -1.0990510390142354], [0.7217184818076431, 0.656983241547437, -0.20567489862447907], [-0.3129295034997909, 0.11860654040620633, 1.3718116805856264], [-0.5794099680174215, -0.34535265946235166, -0.1651213996342424], [1.5322963524303204, 0.26824732674285956, 1.400012056398717], [-0.22777815994265124, 0.4748293106308146, 0.18171735756702412], [-0.33475405721433266, -0.10859414972301884, -0.26492186166411813], [0.2249689724174983, -0.21056565142545466, -0.29973717218772805], [-0.010433537412658523, -0.1980814019772278, -0.09591449641984812], [-0.3054059408637827, 0.1836965929293367, -0.2282317025743893], [-0.5497738880911648, -0.602126694595983, -0.26683424833921315], [0.09365398235055059, -0.20406075993850886, 0.19599315183268337], [-0.586845598918705, 0.09927801382823645, -0.3788119700767856], [0.14884117319339624, -0.09796777955877102, 0.5827035514145668], [-0.20366789534593763, 0.1230771749190527, -0.680103117131988], [0.33851403875998864, -0.18502893868765108, -0.4022882005862736], [0.1316559183717576, -0.18619364850725045, 0.3016896680751536], [0.34015440270017494, 0.101700507408869, -0.3103609712486214], [-0.5559707613962386, 0.15363833783226719, 0.02076063114643975], [0.4895936145338335, -0.23073132925565754, 0.09405815979788178], [0.3207898806752417, 0.021097959906553308, -0.3733884846607526], [-0.10566771988489958, 0.2797494147096582, 0.03742806575247724], [-0.08134919591646947, 0.225472908674985, 0.39547683357946856], [0.8736825171354441, 0.8228749437466948, 0.8461115474235411], [-0.4381581777059093, 0.1428345615365572, 0.017153373140042533], [-0.06884129231738097, -0.44077453247947296, -0.2702898112476934], [-0.8769262211275116, 0.4207086134594256, 0.05352882917917764], [0.3133599062013382, -0.22776941819124588, -1.075597948434938], [-0.3414435539221333, -0.25476137542771005, -0.177969203096799], [0.04840102064891491, -0.1533966541169419, -0.25157680681279665], [0.45453816295691096, 0.0999768397199961, 0.42597680423284534], [0.07363640007356828, -0.1702857178321394, -0.29742420760999827], [-0.8680096346940223, -0.29092805787445786, -0.8031129291431521], [-0.2292673430055916, -0.3469426297767893, -0.47525508534632394], [-0.0816412732575434, 0.11588579883644899, -0.11835508649813388], [0.20239057119941006, 0.10263587480924484, 0.320442781722381]] | null | null | null | null | null | -15,009.225986 | null | 2.092826 | 0.77102 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 3148483992736036643979047449005338342726299930513542626051079945109641160832209440049237486331240467559039130160116742141938349617587681546597355414368493 | PO_3148483992736036643979047 | null | null | null | [
"QM-22_n-tetradecane_train_151145"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10480031513093574920770035352036279722567969810063304581428776821605595519807912100323845236000526981746366022870444316309875912896340228651932362588599775 | CO_1048003151309357492077003 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
C14H30 | C7H15 | A15B7 | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.3181818181818182,
0.6818181818181818
]
| 2 | 44 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
5.8148551,
-6.90179491,
0.82360798
],
[
5.90336323,
-7.96119308,
1.95223606
],
[
5.34232378,
-7.46761608,
3.29092312
],
[
6.05268383,
-6.24032688,
3.86544895
],
[
7.56623888,
-6.44763803,
4.17812777
],
[
8.22603321,
-5.26298618,
4.94239187
],
[
8.32841015,
-3.95530605,
4.10630417
],
[
9.10795593,
-2.83581495,
4.85859108
],
[
9.17278481,
-1.49008906,
4.1069541
],
[
9.99713802,
-1.45367706,
2.83025408
],
[
10.06667328,
-0.002994,
2.27120805
],
[
8.69025898,
0.56794602,
1.72559798
],
[
8.91526794,
2.09222698,
1.39196897
],
[
7.66504812,
2.78502703,
0.76284999
],
[
4.84969187,
-6.31993198,
0.834041
],
[
5.99899578,
-7.32852411,
-0.211762
],
[
6.57385683,
-6.13732386,
0.90766299
],
[
6.96670103,
-8.19443989,
2.12185502
],
[
5.36906624,
-8.88869572,
1.67766595
],
[
5.35012102,
-8.30272007,
4.01165724
],
[
4.26872921,
-7.22207403,
3.14373803
],
[
5.48379707,
-5.88917923,
4.76203012
],
[
5.93572712,
-5.43580389,
3.13208699
],
[
8.1449213,
-6.66696215,
3.27318001
],
[
7.70384502,
-7.3324151,
4.80518198
],
[
9.23320198,
-5.60639,
5.2566309
],
[
7.59756088,
-5.08127594,
5.8613801
],
[
7.28001022,
-3.59122396,
3.90105295
],
[
8.82840347,
-4.18365622,
3.1427021
],
[
10.139884,
-3.209934,
5.08773422
],
[
8.62632179,
-2.71126795,
5.84197807
],
[
9.58673477,
-0.68195498,
4.74781513
],
[
8.14029598,
-1.11853302,
3.86802506
],
[
9.55287361,
-2.08499789,
2.00002408
],
[
10.98335266,
-1.79294395,
3.04220104
],
[
10.90583992,
0.036222,
1.51000297
],
[
10.41438293,
0.66291499,
3.09469008
],
[
7.85761404,
0.431876,
2.47343993
],
[
8.46870232,
-0.033297,
0.799743
],
[
9.67456532,
2.20758295,
0.60497302
],
[
9.27422905,
2.66536689,
2.25908709
],
[
7.35496521,
2.28811598,
-0.208132
],
[
7.8640399,
3.84840608,
0.50602698
],
[
6.74811983,
2.72753501,
1.40333498
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12331290507592813420500812969900670553253754486798531288916684281881704739604332176224282310868643796670503742638627454159550229719982661700264640955955731 | 1 | Gaussian 16 | DFT-B3LYP | null | [[0.6157771965258221, 0.4052064028936584, 0.793725316575114], [-0.0141328409191477, -0.5292030043722888, 0.1685126849588596], [0.4488735080462236, 0.05541756170341099, 0.09276900857592343], [-0.25783024439166996, 0.08173486141964809, -0.2356781321097618], [0.4736003232273522, -0.6691234773668285, -0.5082551969016399], [0.5995694751995735, 0.0559528654218229, 0.30494417070131014], [0.22018620595741267, -0.06991704196091382, -0.6320327403744648], [-0.06782776337502759, 0.4183164588983765, 0.34800706656556224], [0.6892295055992064, -0.2898260829767088, -0.25313232434228367], [1.6254602824814985, -0.728135955780535, 1.3395391912796408], [-0.01443983065967787, 0.06665431180402283, -0.17212097140659866], [-1.6336867847746335, -0.3032482709286661, 0.1145503677541092], [1.4590152788403472, 0.39098048803307694, 1.0227628029408111], [0.5037943325815406, 0.4708194178390989, 0.2961150017818746], [-0.39675158662264154, 0.6911773735005938, 0.13507085784723644], [0.4527209071059334, -0.1552766448897699, -0.9121631926012636], [-0.6626478964581243, -0.48808797640942414, -0.34158804993065756], [-0.02428664228683401, 0.3542872436193226, 0.24543958310554773], [-0.15478247882503035, -0.07896835421018022, 0.12135710677487614], [-0.11690755530953684, 0.022350601460877414, -0.10638145817611545], [-0.12622420542499013, -0.015380854487433667, -0.07086989286410042], [-0.46805445329164386, 0.2009502391002057, 0.1509350797653206], [-0.0940941552448451, -0.33383257377207126, 0.12870069217606767], [0.003873624313925907, -0.12018056987984596, 0.3482734328730909], [0.1865083515578442, 0.3976242191011671, -0.24306594048865118], [0.14763481149945354, -0.269368327805432, -0.0842612275758034], [-0.6134683457134595, 0.0025140248600535988, 0.4323932497643955], [-0.7600052960805314, 0.17881920986580463, 0.07900075011244724], [0.2085581339262423, -0.08097227216469625, -0.08986057646128584], [0.36107855601996247, -0.22622367085450604, 0.1902930156957036], [0.03583295323133053, -0.20234634822171224, -0.04723116862260648], [0.016483857826524475, 0.3585789293386942, -0.2119391348374414], [-0.37338642777806896, 0.4493280791193035, -0.23823740838885504], [-0.4015960595632358, -0.17033508301654623, -0.7882786912288904], [-1.30570655645813, 0.5634624423506508, -0.11025045450400321], [0.9878641886685146, -0.13357653257758706, -0.25535632874394687], [0.08849069259399543, 0.12225030808023779, 0.1635890220349461], [-0.6418888079736974, -0.12383050820192827, 0.5760392515196405], [0.2524828636349309, -0.5964245015763198, -0.5086496041562237], [-0.44574601792578067, 0.30848200891713523, -0.14030613849771825], [0.08452502277997756, 0.14900212426338943, -0.2277838163700312], [-0.4228014915900082, -0.27015354276990367, -0.733187145430833], [0.05942899715713939, 0.27041065310535606, -0.23554494895599742], [-0.524724142328708, -0.15990823047260946, 0.09415740438736639]] | null | null | null | null | null | -15,009.121174 | null | 2.228602 | 0.680925 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T21:19:21 | 6891671092320388250572537755285523115744430147892920792124463148335187390002829262168935839319873259383240539727215539460060247002544552185058029726642182 | PO_6891671092320388250572537 | null | null | null | [
"QM-22_n-tetradecane_train_150922"
]
| [
"DS_gtkq8hnj6tdg_0"
]
| 2025-07-01T21:19:00 | 10496645080051730135440816450395731602887758364682665630271251501315295647071334022249212839072857033078781938326486907114802791031251577102613117718124490 | CO_1049664508005173013544081 | QM-22_n-tetradecane_train | [
"Chen Qu",
"Paul L. Houston",
"Thomas Allison",
"Barry I. Schneider",
"Joel M. Bowman"
]
| The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H"
]
| 2 | 253,646 | 253,646 | 11,160,424 | 0 | 253,646 | 0 | 0 | 0 | 253,646 | -15,008.903193 | 1.466039 | 0 | 2025-07-02T10:26:21 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.3181818181818182,
0.6818181818181818
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610 | DS_gtkq8hnj6tdg_0 | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
End of preview. Expand
in Data Studio
Cite this dataset
Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. QM-22 n-tetradecane train. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_gtkq8hnj6tdg_0
Dataset Name
QM-22 n-tetradecane train
Description
The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Chen Qu, Paul L. Houston, Thomas Allison, Barry I. Schneider, Joel M. Bowman
Publication
https://doi.org/10.1021/acs.jctc.4c00932
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
253646
Number of atoms
11160424
Elements included
C, H
Properties included
energy, atomic forces
- Downloads last month
- 91