Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
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
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C7H18OSi | C7H18OSi | A18B7CD | [
14,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.25925925925925924,
0.6666666666666666,
0.037037037037037035,
0.037037037037037035
]
| 4 | 27 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.3697612182979941,
1.2772888075004083,
-0.4906703625452833
],
[
1.1956844915151783,
2.487871107755578,
0.37298859224127584
],
[
-1.1534319423316983,
0.7001362186066413,
0.5006740863840816
],
[
-1.9201996292109373,
-0.5437008758922043,
-0.0189003909699065
],
[
1.6327326583684807,
-0.1074729895856706,
-0.7653956175623017
],
[
2.1887506852860676,
-0.7871515893997505,
0.5054255664754931
],
[
-2.55281794924331,
-0.30001903329831375,
-1.4018175205286836
],
[
-2.993092892688504,
-0.986644951584717,
0.9941645390493544
],
[
3.2164120143497636,
-1.8857149423874167,
0.19177113728483872
],
[
-1.8598247340687188,
1.5514257660803228,
0.5796602685560865
],
[
-0.8033681111615885,
0.5073681814250138,
1.5328751090276704
],
[
-0.05657080555998276,
1.8281216308191968,
-1.8267531656724874
],
[
-1.197812760540941,
-1.3775226021112386,
-0.11915817371935424
],
[
2.4679894600215326,
0.32201721250211746,
-1.3516497584316762
],
[
1.1668748984397372,
-0.8679305820870358,
-1.4221551821079046
],
[
2.654131064656772,
-0.025785689192171026,
1.1552514598060817
],
[
1.3589777712224822,
-1.2275296959272946,
1.086865230722846
],
[
-3.2652965157902343,
0.5420938014715003,
-1.3581277803065481
],
[
-3.1046752239683966,
-1.1907450217412416,
-1.743791798776705
],
[
-1.7978927289263886,
-0.057916431520205335,
-2.1657377158068942
],
[
-3.7462070235794256,
-0.19218236004873643,
1.132824595391784
],
[
-2.5462000535674436,
-1.2040315028020394,
1.9778503991400262
],
[
-3.516823735040769,
-1.89365655165686,
0.6490437345166465
],
[
2.7691969193380745,
-2.6786064460595385,
-0.43033952569688133
],
[
4.0770903940521945,
-1.47271277808914,
-0.35945130929233376
],
[
3.5975095901522347,
-2.352950988588694,
1.1147897286347315
],
[
0.6473862231223594,
3.279917224501768,
0.5491580006249582
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 4625667585988609663796084219626596530146581722035122769626432269743800968820945547017532178105748278212354208128749435017246854953100614984173001840574069 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -138.512828 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:16:20 | 6235444335111227575214168988669665063448821802093561002473638318638837457381489216452789438656032199288697706020880891006252254769636673307548546124285954 | PO_6235444335111227575214168 | {"nuclear-gradients": [[5.6191493812720123e-05, 0.0001907732077733672, 5.059323431572544e-05], [0.00015349857027467843, 0.00015333870342918736, 8.212117437464391e-05], [-0.000322308532036184, -3.20583825383359e-05, 0.0003197378874105186], [1.9421420157530125e-05, -0.00010425718206597933, -3.956788786694531e-06], [0.00011955107818679606, -0.000451696135532081, -0.0002193840096249422], [3.7390276218908124e-05, 7.330255154285298e-05, 3.621131774646451e-05], [5.9511662995287495e-05, 3.595549449674092e-05, 5.098964264825327e-05], [-1.161346645762296e-05, 3.489829356673539e-05, 1.4872594550063781e-05], [-2.9040392715944467e-05, -2.958742958530499e-07, -1.811698911310197e-05], [0.00013090355088732816, -6.879872140606265e-05, -9.563469351743307e-05], [-4.58562408618112e-05, 5.730046964525353e-06, -0.0001388263298071772], [-2.1893208235395617e-05, 0.0001244632368385954, -0.00010284836273384623], [-8.997446256497622e-05, 5.23788090536239e-05, -9.665131147887177e-06], [-0.0001303581559011501, 2.5964841579571037e-05, 5.47492588101806e-05], [0.00011120973314070509, 2.9459401003486432e-05, 0.00013075738454356684], [-2.657281202897549e-05, -8.662876871217532e-05, -4.9537083260359284e-05], [7.347492290051746e-05, 2.7412016645209687e-05, -6.999903028777974e-05], [4.2188749279673446e-05, -6.117313179465282e-05, 3.1256070560258213e-06], [5.2981757916148814e-05, 7.4535547051057e-05, 9.830671187107482e-06], [-8.280919726444435e-05, -4.272217373664339e-05, 3.654838046223473e-05], [5.43631190465662e-05, -8.322318734990284e-05, -2.8401318725091683e-05], [-4.7706378789191935e-05, 3.888143290206528e-05, -7.561092008816988e-05], [5.4995763707844805e-05, 5.2651553298042645e-05, 2.4961736407445555e-05], [3.219197524553069e-05, 7.138299737273029e-05, 6.105265076275691e-05], [-7.228894059818533e-05, -2.3563140780090938e-05, 4.189172151666537e-05], [-2.8954158304170602e-05, 4.678565328227397e-05, -6.977307426499935e-05], [-8.849812801218276e-05, -8.349708858828753e-05, -3.5689530434170576e-05]], "hash": "8565019733509884904367881977645031297999870391497794127688704242575622041977101319632439216356077762538763755219697884585109494538239154957350783131936423", "id": "MD_8565019733509884904367881"} | MD_8565019733509884904367881 | null | [
"123527896"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:04 | 10001355436749148936965992768981817573676469690645079870039324557994552375174818209495897401811995677017261102178619873140884086636388285660984365390610013 | CO_1000135543674914893696599 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C8H21NO2Si | C8H21NO2Si | A21B8C2DE | [
14,
8,
8,
7,
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
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.24242424242424243,
0.6363636363636364,
0.030303030303030304,
0.06060606060606061,
0.030303030303030304
]
| 5 | 33 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.5939425454754728,
0.04185320949644326,
-0.037301981622200844
],
[
-0.7550844911133338,
-0.7364910413078884,
-1.5112143561885145
],
[
-0.5166437730286232,
1.6907473889547835,
-0.4060284140558048
],
[
4.749264542841359,
-0.2923298767066862,
-0.3603766488688813
],
[
-2.0556492313564743,
-0.2770419234199915,
1.1511647921772854
],
[
1.0427033250386453,
-0.5619817157645305,
0.6926075531028969
],
[
2.2824624659936146,
-0.20534719170171578,
-0.15525145016901098
],
[
-2.212310985639225,
-1.7745054047483286,
1.5001085632232174
],
[
-3.390924978074717,
0.31571675707687086,
0.6452117819585657
],
[
3.602144843044561,
-0.5970107637057457,
0.5224783762728963
],
[
-1.573637664376897,
-0.2516621898673369,
-2.5889645226932743
],
[
-0.36854019740110816,
2.693378804832095,
0.6050989085479166
],
[
-1.7897355931217414,
0.2532586924554015,
2.0899173945228364
],
[
0.9928692028852307,
-1.657531281745126,
0.8355048743595358
],
[
1.1399217771343668,
-0.1299228373970761,
1.7089424585072284
],
[
2.2285365470600773,
-0.7074075238179525,
-1.136104821002556
],
[
2.2956609914607884,
0.8807621019459801,
-0.3625429581815542
],
[
-2.433104944752578,
-2.3710635493200556,
0.5990504502207822
],
[
-1.3020938740704013,
-2.189689477577485,
1.9621249419140743
],
[
-3.044215080113082,
-1.923921185945848,
2.211469156892677
],
[
-3.764063931323391,
-0.24213307877250367,
-0.22868658909029088
],
[
-3.2940449555278652,
1.372551176402217,
0.3501276199597537
],
[
-4.167534222007966,
0.2526973541424781,
1.4289135468643293
],
[
3.6557255170252763,
-0.10341283494634168,
1.5170581331759951
],
[
3.6053150169943606,
-1.6866589511725962,
0.7024407669575791
],
[
-2.635958588935366,
-0.4944764653559173,
-2.4231104424408167
],
[
-1.4690371725675473,
0.8361144787702385,
-2.7201342896888527
],
[
-1.239783953491175,
-0.7555089965587254,
-3.5087265173713797
],
[
-1.186632498632719,
2.662225261479636,
1.3449796650167631
],
[
0.5933895556899479,
2.5978145130328714,
1.138635920900683
],
[
-0.3913178224978209,
3.6753783693244686,
0.10734652070750743
],
[
5.621674766197729,
-0.5926813071147788,
0.09189388847271487
],
[
4.8310798169249605,
0.7269818539645982,
-0.46890440016838136
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7714133839141824863855242311246070637804909922543171785993028720727976550067294154543513176087950307265332455957661699850608092313014954446549044998913056 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -172.432765 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:27:22 | 4810636173673633596596125405397159603175120269831206527065128945722717202565031984405633681024894472713303246733916982660044834868727561784418230640131630 | PO_4810636173673633596596125 | {"nuclear-gradients": [[-4.440522241728204e-05, -0.00026945651162640607, -8.925757150545651e-05], [0.0003413403706512972, 8.428469725891633e-05, 0.00017064167377816092], [0.00024589717402045275, 6.403754600806776e-05, 0.00016626759747540368], [0.0002846640044287213, 0.00032750530477934696, 0.00020891212443585854], [-1.82139327989103e-05, -6.578958253416772e-05, 0.00019319949778777077], [-0.00012499103981443682, -0.00046332723931155964, -4.298660757626429e-05], [9.600039666550202e-05, 0.00015271163207999805, 0.00013521817944103822], [5.7837722711776175e-05, 0.0003287008770056576, -9.587799045462572e-05], [0.00026477060562424596, -0.0003450187784778836, -0.00012417598114107675], [-0.0002739325754387381, -0.00022134765926693078, 0.00018142601532702206], [-0.0002549356834289588, 3.9307560170512435e-05, 0.0004408172809502739], [-8.588445164021528e-05, -7.884616468853802e-05, 0.0005231894655377334], [-6.716482000681757e-05, -0.00010039728781802779, -0.00022109561991508133], [0.00019976984299803857, 0.0001252783377295979, -5.0185117203478986e-05], [-0.00031714856104332406, 0.00023066534073992322, -0.00013359958945519156], [7.880959666607376e-06, -9.44379507798206e-05, -5.4059986663045223e-05], [0.0001269561900183156, -0.00011460542452134785, -4.659920239802633e-05], [-5.9410169638980606e-05, -8.403997249675848e-05, 7.4567955830496235e-06], [4.003873981398491e-05, -6.748752293011185e-05, 0.00010142214926549512], [-5.395489575664946e-05, -7.22455211566078e-05, -9.274122216135457e-07], [-5.9831717179439564e-05, 2.19336820908139e-05, 5.920172143695597e-05], [-0.00010116268302196984, 0.00018332233322996698, -3.7443087212588334e-06], [-0.0001440659983188855, 0.00017476224752954717, 5.968856845468015e-05], [-8.37425575708168e-05, 4.5223283346672606e-05, -0.00013231872201875672], [0.00010448049967139103, 0.00015299765604815033, -0.00011058706727953905], [2.206448655344354e-05, 9.218418680770485e-06, -6.196771354884972e-05], [7.91809753801782e-05, -4.201477015283531e-06, -0.0001526084713835523], [-4.311674576084999e-05, -1.233053201821804e-05, -0.00020391802871356363], [0.00013060591814179464, 8.37879498463593e-05, -0.00019611984916538617], [-9.090712232176889e-05, 6.386826455025634e-05, -0.0002029769184628798], [-6.498296696322508e-05, 0.00016535675750857718, -6.32511302616245e-05], [-3.168782738786353e-05, -0.00012343060576669928, -0.00019146582188607857], [-8.194891583661708e-05, -0.00013599965819477343, -6.971795949809283e-05]], "hash": "6699582689276496386023649564262241522221206502379498578825525680353592491060168875360236931490849284391132744698574439573354815735698292887013186702174864", "id": "MD_6699582689276496386023649"} | MD_6699582689276496386023649 | null | [
"71428790"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:03 | 10004874867294677835880752697533119117057622583478261076935429814987648631435670736856121824286109242236822343838080587595317194946897145105329725887474703 | CO_1000487486729467783588075 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C6H16O3SSi | C6H16O3SSi | A16B6C3DE | [
16,
14,
8,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O",
"S",
"Si"
]
| [
0.2222222222222222,
0.5925925925925926,
0.1111111111111111,
0.037037037037037035,
0.037037037037037035
]
| 5 | 27 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.6345824514980577,
-0.9614619960545291,
1.9724696064466705
],
[
-1.0273817594583265,
0.1897783579972832,
-0.3057215778377593
],
[
-1.238892816655577,
1.4752897289774527,
0.7359867200027723
],
[
-2.2864271163815766,
-0.8796210101709088,
-0.0004304442020409057
],
[
4.224167538658571,
0.5121510951805156,
-0.6718767499951602
],
[
0.6693542483047452,
-0.5629101640395755,
0.15707942596685875
],
[
1.8670185421175765,
0.31121684171407343,
-0.2714658363006259
],
[
-1.0701497716060415,
0.7164941057406186,
-2.1189939273017524
],
[
3.22147166283134,
-0.38338529778579117,
-0.13971788756599304
],
[
-2.5131678809841667,
2.114515692812701,
0.930654861201271
],
[
-2.3875873176168843,
-2.155048536148522,
-0.6458183435519244
],
[
0.7158004396995936,
-1.5299532944125602,
-0.38169281224621465
],
[
1.7465789085460615,
0.5947466983032732,
-1.3330546337301419
],
[
1.8824993347980477,
1.2424507404994456,
0.31894742149862504
],
[
-2.090467954763567,
1.0316714631566248,
-2.3957294893362264
],
[
-0.7816770949111916,
-0.10565317378283766,
-2.795610782768353
],
[
-0.3900033554005971,
1.5621006178308068,
-2.3088059860008454
],
[
3.427848653967012,
-0.6108027375415525,
0.920946418953065
],
[
3.2092076403103778,
-1.3341653134732203,
-0.7100220613128517
],
[
1.5397202439192836,
-1.969690966890171,
1.9365103859717425
],
[
-2.392403678753529,
2.8361414993087086,
1.751179116434898
],
[
-2.8310352616304315,
2.6579192033512813,
0.025137905959788733
],
[
-3.2875554839845353,
1.3820718100917566,
1.2057881915115463
],
[
-3.3517880603058536,
-2.598918621115857,
-0.3568179050281092
],
[
-2.3621667354649345,
-2.0669130428905165,
-1.7458489648137794
],
[
-1.581849496022509,
-2.83444550958943,
-0.3188810547677532
],
[
5.096996965463688,
0.10791517584375353,
-0.479548624940884
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10876517721069217271867487038864059145913254959531109339214754326010820065852204420739228225997637227452305130273502348008807606458362193419960756599859097 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -138.697401 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:14:40 | 11159536375655785521875785937594542848585275952892938280613833607198124723056782746828144264298335277245401081433354744122238209345609717423321906896086468 | PO_1115953637565578552187578 | {"nuclear-gradients": [[-4.866919372860979e-05, -7.99704493826511e-05, -2.527708344107515e-05], [6.483308057051411e-05, 2.9974930404216183e-05, -2.9488832045488043e-05], [7.126891492587137e-06, -6.95630118260709e-05, 0.00011431936282641444], [-7.72009339948283e-05, 5.84135631800716e-05, -3.5280942250521844e-05], [-5.98272117944277e-06, -1.1327245741234734e-05, -1.340520397694023e-05], [-2.5281024703771236e-05, -3.801110887885972e-05, 8.10330492544659e-06], [1.5896146176903405e-05, 2.7957787242630517e-05, 6.451470141199703e-05], [-3.138327910866951e-05, -3.027074549490705e-05, -1.899450167007066e-05], [-5.7407235523438935e-06, 1.1400186335053393e-05, -6.868742918067492e-06], [2.3037605582549574e-05, 4.8918995719474986e-05, -6.971516146943496e-05], [4.400557069904463e-05, -1.4896099525695344e-05, 7.230949689203029e-05], [2.8254229088355275e-05, 4.8170520336677636e-05, -8.650091645220829e-05], [1.7801660631305555e-06, 6.498954761201914e-06, -1.4783772529618607e-07], [-3.2700404473871583e-06, -3.163072561993957e-06, 7.825451764694403e-06], [-2.426937995687575e-07, -1.5835198047586658e-06, 3.765672835994336e-07], [-7.903381610782373e-06, -5.775232855595225e-06, 3.0780039761887257e-06], [2.7099745384175378e-06, -4.506808102379306e-06, -1.3207049733235103e-06], [6.4685451095880035e-06, 5.409522066781448e-06, 2.5530864606255327e-06], [-4.431501398296339e-06, -8.694254508886797e-06, 4.051720990797417e-06], [2.380640276271563e-05, 2.9119107696013677e-05, 5.133593161284421e-06], [8.117422998584394e-06, 2.3623746435166664e-05, -1.806736864859733e-05], [-1.923974776018881e-05, -2.4403146231297067e-05, -1.2864785844666517e-05], [4.295731395629623e-06, 1.2723502913490276e-06, 2.998159415830461e-05], [7.07923495622021e-07, -6.476156429649868e-06, 6.455083491665521e-06], [-1.041620942530021e-05, 5.706365878264303e-07, -5.17223256350183e-06], [7.62142247925178e-06, 8.625358477211553e-07, -5.972235521093957e-06], [1.1003382562954738e-06, 6.448014439795105e-06, 1.0374582157237543e-05]], "hash": "3706635359114892014735803914111569182159147006976982489219605581218205077407747655312463855555077444178583755070431290733231082425964378947458095771711058", "id": "MD_3706635359114892014735803"} | MD_3706635359114892014735803 | null | [
"151250189"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:58 | 1000556773476947922631005767962009245198966458504861920937234163603503713500933926683965955789425784339062284837484610469505006412482209569209131976252907 | CO_1000556773476947922631005 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C7H17NO3Si | C7H17NO3Si | A17B7C3DE | [
14,
8,
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.2413793103448276,
0.5862068965517241,
0.034482758620689655,
0.10344827586206896,
0.034482758620689655
]
| 5 | 29 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.7165231851900005,
0.008053330232159284,
-0.22226725060003788
],
[
-0.9609246976537199,
-1.310679983801032,
-1.2161287590242384
],
[
-1.8160551522982749,
-0.011866016690431086,
1.057629392675158
],
[
1.8842054300026683,
0.04434735200809374,
-1.2202230788501383
],
[
0.7920068316280067,
-0.08160829077973289,
0.7620869583292393
],
[
-0.9168080453343326,
1.5385447981857536,
-1.2926538828658474
],
[
-0.7245059971742367,
2.8805231880368227,
-0.5533339382289306
],
[
0.7748209939688734,
-0.16965662988838937,
2.2331713396100534
],
[
1.9510980866901415,
-0.029728697513951595,
0.017516168459965717
],
[
-0.6510944091997598,
-2.646971520250799,
-0.7875044010451275
],
[
-3.2293847462771064,
0.0020469633904812356,
0.799112848622458
],
[
3.303201389312675,
-0.042624714356579774,
0.7202550017990018
],
[
-0.19356732955756314,
1.4518487686178458,
-2.1202491839243534
],
[
-1.9209980642042164,
1.4943222661566329,
-1.7539933218286798
],
[
-0.8758333894332067,
3.730351649760398,
-1.2389429542289916
],
[
0.29465464717716683,
2.9639684409033835,
-0.1435804730150743
],
[
-1.4316716013367958,
2.9927455322927665,
0.28385077267280534
],
[
0.32333550297474756,
0.7332299606342836,
2.672399516871033
],
[
1.7933793963261337,
-0.2782646436315947,
2.620317262975544
],
[
0.1822374717564618,
-1.0365551092022491,
2.558969729060066
],
[
0.43533383231482287,
-2.7736703310644684,
-0.6532934640163074
],
[
-1.1658612471811918,
-2.904301898040817,
0.1532925890242005
],
[
-0.9910115256167435,
-3.3312043271447207,
-1.5781994610505568
],
[
-3.743191226914729,
-0.1104338012236117,
1.7650407195224846
],
[
-3.5284644524057027,
-0.8272614042366663,
0.13702759417358507
],
[
-3.5471211572449377,
0.9535836877128434,
0.34112108582444456
],
[
3.4523890178353174,
-0.9647917721571024,
1.3036037358606285
],
[
3.4124162670483353,
0.8131663508224809,
1.4046226610770614
],
[
4.073317644670594,
0.017603214951499527,
-0.05871563206538247
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12783807786570268977490127917370680118313886102920989895108368931998273575301783967754640806770345386591459609396780123434211998967783632630514655053183544 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -156.513439 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T21:29:14 | 10036780106310499858398190876903899599650754304374860496494205861854748713434244835919706412914045099791192634208354871186739505827008070463965792244120377 | PO_1003678010631049985839819 | {"nuclear-gradients": [[0.0007563656887918473, 0.00035898464202731837, -0.00014177589551237212], [-0.0002905901366463483, 0.00011318742660534637, -7.472737339907779e-05], [0.00011795927098206871, -0.0004522978896767503, -3.5363723994873595e-05], [0.0003857764256192789, 0.0007698432996983405, -0.00012489836461029017], [-0.00042040377858184046, 0.0005285005315855503, 0.0006687817137052032], [-0.0009370239543092276, -0.0004662815828648246, -0.00011361046789438057], [-3.246469533573382e-06, 0.0004852382811881378, 1.9791612334041136e-05], [0.0003804740901029623, -0.0001146601761992016, 0.0003490294709203681], [-0.0005563490170836306, -0.0019003670887016084, -7.719535216328586e-05], [-0.00015262801729935068, -0.0003703907822567206, -0.0001433374813941527], [-0.0004429777899081622, 0.000266605310230139, 0.00025947060011183537], [0.0004004858545159612, 0.0006145051125425814, -6.312625534945515e-05], [0.00023407248178859322, -4.5504605393872494e-05, 0.0002331294871806869], [0.00030724231234667353, -6.241390483993724e-06, -3.84249080621956e-05], [8.123029009458047e-05, 5.152072793637381e-05, 1.3289995205990721e-05], [-2.4056805277727968e-05, -8.461232394123401e-05, 2.866240251835949e-05], [1.3694919599054676e-05, -7.401840665781419e-05, -8.644695450660896e-05], [-0.00015609708671156518, -9.00513671430568e-05, -0.00023770039574702858], [-5.597067520270553e-05, 0.00012841573102717862, -0.00026771822415919046], [-1.848164745179254e-05, 9.49170645231745e-06, -0.0001282308895231061], [1.9132262509154697e-06, -7.080265973424803e-06, 0.00010187716828381341], [6.429953552535524e-05, 0.00015414652934725678, 4.985299045176376e-05], [0.00014901476967823398, 0.00018508404590817553, 6.224448697434821e-05], [0.00017004331553522627, 4.6529108840857545e-05, -0.00010442804658781414], [8.035529473220653e-05, 2.7576398494080607e-05, -5.47459530889815e-06], [0.00011215269443487056, -9.116671953310054e-05, -0.00011504699542572297], [-0.00014403374753070922, 6.830461531422091e-05, 8.240563112101785e-05], [7.380363999657879e-05, -0.00012058071413630814, -1.0112798232617918e-06], [-0.00012702468445777293, 1.5319845764035162e-05, -0.0001100183553457137]], "hash": "6494104403539596957779292907558028042599599221035880527072572678823801289006607321635747326531457687193102013095604486782449002537697861005124543523451894", "id": "MD_6494104403539596957779292"} | MD_6494104403539596957779292 | null | [
"20268070"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:00 | 1000920513676840950372245284272839705628755766509962109782350511618102904469561584744875741451661208119074391870678317371723905159095772939030465338345723 | CO_1000920513676840950372245 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C8H17NOSi | C8H17NOSi | A17B8CDE | [
14,
8,
7,
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
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.2857142857142857,
0.6071428571428571,
0.03571428571428571,
0.03571428571428571,
0.03571428571428571
]
| 5 | 28 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.0466160574997283,
0.28520150318352344,
-0.20780109523680285
],
[
-1.4914078606167842,
-0.19040100352785014,
-0.5955031386598464
],
[
-0.5542029209828496,
0.7716040668176951,
-0.27380144309834753
],
[
2.408012691675752,
-1.351507123255722,
0.7013036962924438
],
[
3.454518207389487,
-0.6403033747840464,
-0.1469007742554684
],
[
0.9956052474386954,
-1.0571055715824074,
0.18980100036547246
],
[
3.2279170130648502,
0.8706045886100122,
-0.14030073946931396
],
[
0.754903978798183,
0.39960210614353425,
-0.13700072207623673
],
[
1.7839094022759028,
1.2572066262353636,
-0.26760141042044483
],
[
-3.215516947709045,
0.624503291508101,
1.6161085178642787
],
[
-4.3170227533074,
-0.9694051093482035,
-0.7383038913057339
],
[
2.4983131676135923,
-1.0235053944892576,
1.7448091961942904
],
[
2.5860136298477965,
-2.4328128223873624,
0.6907036404237715
],
[
3.404117941749762,
-1.015505352324222,
-1.1771062040579434
],
[
4.460423509115666,
-0.8655045617298021,
0.22460118378337784
],
[
0.28520150318352344,
-1.398507370975307,
0.9532050239640061
],
[
0.8121042802781886,
-1.6537087160399464,
-0.7133037595399974
],
[
3.798620021013086,
1.3206069603932715,
-0.9606050629666641
],
[
3.6165190612314597,
1.2979068407499827,
0.7919041738114734
],
[
1.583308344987632,
2.3048121477467913,
-0.4800025299021432
],
[
-0.745803930835455,
1.7231090818216312,
-0.5739030248142499
],
[
-3.3393176002129725,
1.5475081562990973,
-0.9349049275114868
],
[
-2.531213341017302,
1.416707466900763,
1.934210194451511
],
[
-4.233822314791029,
0.941904964405893,
1.8603098049519937
],
[
-2.990915763925667,
-0.2720014336112145,
2.2018116048719563
],
[
-4.260822457098024,
-1.1479060501555627,
-1.8163095730442973
],
[
-5.328528084549105,
-0.6237032872915974,
-0.5052026627220058
],
[
-4.159221921602072,
-1.9245101433264056,
-0.22850120433883275
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7839541447607168652536875201259271298250549955455443095951242781541108347954617671747753818774031104160144825259473349675676663411702817858173451357699841 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -148.490382 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:12:11 | 11919399306194489696465921194136771322391315298471913308152834487600186539832224415431118489615216400407532754053222631869550566936223396252633870641337478 | PO_1191939930619448969646592 | {"nuclear-gradients": [[0.02331781330012925, -0.010249627440714948, -0.009679913824674025], [0.006196094264940659, 0.02827780741183095, 0.022932411400905045], [-0.010615690709664602, -0.027986902460698865, -0.028514852750806532], [-0.0007607625540761975, -0.0035232481801115803, 0.0021384673984306117], [-0.0016162540238282058, -0.00039541200332192145, -0.0011586753862245012], [-0.0007239200246025878, 0.003747854535236316, -0.0018330603486598747], [0.003600886537410237, 0.0005469100090442445, -0.0037926010671796902], [-0.013278484143454564, 0.016902078032634334, 0.0022049107540082404], [-0.0006482291880474657, -0.003938525420384324, 0.00467789212753777], [-0.0024838373089053588, -0.0012791260037725671, -0.0032543838043985786], [-0.007627450388238129, 0.006787072464924275, 0.004933442737455351], [-0.00025398620026873084, -0.0025419462213476904, -0.0046769644670484325], [0.0005519579682946473, 0.005112622793841343, -0.0003647284518610174], [0.0014973907222339468, 0.0015034670327934326, 0.005119005365171398], [-0.005269720922409613, 0.0011400093509473842, -0.0010808309929337247], [0.005875063540269013, -0.00014881189470244532, -0.00015109238298580878], [0.0032538910419200105, 0.0029199400963682144, 0.003489253021866265], [-0.0033710107501084842, -0.003904885864255615, 0.003305767953466047], [-0.007022512179017562, -0.002507768259929804, -0.006132147147528634], [0.0012823285069284334, -0.00556772748892051, 0.0029090076955651293], [0.004010464402935651, -0.001174212055869683, 0.010593457013781062], [-0.001476094610763677, -0.0072149505514575545, 0.004331119668056492], [-0.0032424504887029267, -0.0031311270376286693, -0.0024304258697408015], [0.005283824755326673, -0.0014594779733616173, -0.00068051908666905], [-0.0010673008748680955, 0.004245273373087138, -0.003812910522989653], [0.0009220030924904114, 0.002008671294331331, 0.005097330531503754], [0.0032015551514995625, -0.0037849321709364963, -0.0021097031447004206], [0.00046443108257771454, 0.005616974632375333, -0.002059256419346422]], "hash": "3719003068920538420511444789836695782562935485987180358156632009984491081025728789225263714771135812684076924292099049088191455398631210626621973242823929", "id": "MD_3719003068920538420511444"} | MD_3719003068920538420511444 | null | [
"123553066"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:59 | 10012311964109944025955786942620045508008598276192350693658671841025232918401636432114346943580041984391599267928592148596487836119066516124795990666051981 | CO_1001231196410994402595578 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C10H22OSi | C10H22OSi | A22B10CD | [
14,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.29411764705882354,
0.6470588235294118,
0.029411764705882353,
0.029411764705882353
]
| 4 | 34 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.167453041394703,
-0.4334550017316078,
-0.14221211191965982
],
[
-2.4339710974293225,
1.2194829486518302,
-0.4139012546852356
],
[
0.8024186755596104,
-0.5199506832023013,
0.08974649695877061
],
[
1.0837990347636624,
0.984612853583763,
-0.11200253325841093
],
[
1.974887241552908,
-1.1732261053478674,
0.8554033112506421
],
[
-0.5465101942450724,
-0.7846128918936972,
0.8013860833266936
],
[
2.4366897106447025,
1.233547438732241,
-0.8034971003278327
],
[
3.3301632060016746,
-0.9320972371962546,
0.16744898764909347
],
[
3.595029972372329,
0.5682554656952802,
-0.04181009469355419
],
[
-3.5930633110961723,
-1.1705374330845195,
0.8702526940513176
],
[
-2.1273234090073014,
-1.1689674855190255,
-1.8799277289239693
],
[
-2.5971785660253985,
2.139752780524794,
0.6712972044719071
],
[
0.7681864011628107,
-0.9916962557815803,
-0.9138042262238563
],
[
0.2707578135553331,
1.4515141362536368,
-0.6927562196219995
],
[
1.0901443577751069,
1.4772549839225364,
0.8809360507401823
],
[
2.0046160025303945,
-0.7543441497709471,
1.8809832871053134
],
[
1.7914215164079108,
-2.258034048377251,
0.9607451588376398
],
[
-0.5629579091773251,
-0.2457679762859848,
1.7701446514809691
],
[
-0.599149690732771,
-1.8587978902188598,
1.0748161808094827
],
[
2.616521354314443,
2.3191315354720543,
-0.9002822756624902
],
[
2.39799265494394,
0.8261126251036865,
-1.8323767083328744
],
[
3.3335625787952496,
-1.4415736767651848,
-0.8156124473000564
],
[
4.143241899806763,
-1.3856890367267602,
0.7619908277619037
],
[
4.546184239139291,
0.7174417252680151,
-0.5837016242870577
],
[
3.7098538343431757,
1.0577918359606777,
0.9449211638917067
],
[
-3.6111169765581903,
-0.7851476452761359,
1.9037041773508256
],
[
-3.4983179809095053,
-2.268286147474959,
0.9335219946915844
],
[
-4.567894923809861,
-0.9440493319303933,
0.40649545676610077
],
[
-1.9033429087693432,
-2.2489048792703126,
-1.8515426654399052
],
[
-1.3629533621546113,
-0.6791537830434713,
-2.5043902857287548
],
[
-3.1017914427649464,
-1.0373192639936122,
-2.378941922798032
],
[
-2.7864803008021046,
3.134545465063121,
0.23983710301133712
],
[
-1.6903000360632463,
2.2012755392443215,
1.297640332463845
],
[
-3.4543690780245346,
1.8720816869561263,
1.3137983580580526
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3396067956583353887633672925636681549032359815972445501219494866898053909410850631419560882376590934018283646903153530948199410345142793616239797721668189 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -179.094564 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:21:56 | 3647451976030302710671783806820479488702333704805861335930549133256393065332954598065776010296406507352976905935955086579846879430873774642370222795379681 | PO_3647451976030302710671783 | {"nuclear-gradients": [[3.6747460952224604e-05, -5.468647131499366e-06, 4.768687526531848e-05], [4.633667585041905e-06, 1.4227086944569048e-05, 3.059425688733544e-05], [-2.8974182359211106e-05, 1.6343040470679802e-05, -1.6954501596542002e-05], [-9.570533543434736e-06, -1.6986178897892858e-05, -2.490495774682289e-05], [-2.3770230342074425e-05, -3.4273672813978706e-05, 2.773626433075672e-05], [-7.914596122453548e-05, -1.344553319810417e-05, -3.833150386889677e-05], [-2.030984645378854e-05, 2.3601472504089206e-06, -2.9965873562929352e-05], [2.2784596632202923e-05, 1.1042988514760206e-05, -1.9958860618649382e-05], [3.822283826908017e-06, -1.1210327918075256e-05, 2.506714801091696e-05], [2.810312727908805e-05, 1.124931314233034e-05, -3.787943660649869e-05], [-6.451505407407719e-06, 6.174524915136742e-05, -7.445565509972505e-05], [-2.2571376629735535e-05, 2.0259342212353466e-05, -2.6959063751865983e-05], [2.2411870440715934e-05, 6.594087431781426e-06, -7.507790517999215e-06], [6.112484594178002e-06, 5.2817005719009595e-06, 6.450587893838953e-06], [1.1726469697114357e-05, -1.0245212639177994e-06, 2.045316389861813e-05], [1.2115498344424315e-05, 8.780556071651943e-06, -1.127031537960352e-05], [3.206903650317477e-06, 1.5246379720679417e-05, 5.668562134310619e-06], [1.5527618293215064e-05, -4.111623807823397e-06, 1.789929161103939e-05], [1.5541976108885515e-05, 5.817954408282466e-06, 1.7165336151663833e-05], [7.768930875735514e-06, -6.3907471907949785e-06, 7.286347881139979e-06], [1.6345818837898394e-06, 7.732060416714812e-06, 1.5945824828406975e-05], [-5.497841591923144e-06, 2.7523932913192798e-06, 9.3934607184135e-06], [2.3433953737989146e-06, 5.614241223988128e-06, 2.8393556617836167e-06], [-5.752054322370061e-06, -5.732339693895195e-06, -7.859413967521394e-06], [6.899639179250626e-06, -1.6370038385917411e-06, -8.410552398185236e-06], [-1.91403902595698e-05, 1.100882712063521e-05, 5.295581298466459e-06], [2.179858514512112e-06, -3.2456118306634502e-06, 2.7916424555779698e-05], [-1.1197825443509763e-05, -2.0591103823440113e-05, -1.4331532910625934e-06], [9.682053331168962e-06, -2.069905270080971e-05, 4.8010370250165445e-06], [-1.1023988931589421e-05, -1.6611508778131093e-05, 6.950654032125495e-06], [8.389349744604321e-06, -2.1966945682363167e-05, 1.3075732552430753e-05], [2.019471883078486e-06, -2.0286289366274945e-05, 8.223875627498429e-06], [1.2075130465508053e-05, -3.740520778533644e-06, 4.289018210397927e-06], [7.67936785338668e-06, 1.3662607713667458e-06, 1.1522798310441827e-06]], "hash": "9067905716097620198252427981208093804889579814459774030918132455971447971731804653779000986039173349214200073998037539044245174047537027456647844347829247", "id": "MD_9067905716097620198252427"} | MD_9067905716097620198252427 | null | [
"85720468"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:59 | 10018377300084057854997084035744700931972794222285364964573985870644181048222416378118366782770402736863986831332777344464976688362805988992893151774357427 | CO_1001837730008405785499708 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C11H16OSi | C11H16OSi | A16B11CD | [
14,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.3793103448275862,
0.5517241379310345,
0.034482758620689655,
0.034482758620689655
]
| 4 | 29 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.2235969703520726,
-1.3368762897190984,
0.9447868396472423
],
[
-2.926758763102771,
-0.16820264941705784,
-0.04014403522138379
],
[
-4.264824561317812,
0.3303425365047646,
0.2410276395971014
],
[
-4.265790020619777,
1.833420227262328,
-0.037125619159425374
],
[
-5.288581391003264,
-0.42587673536232684,
-0.6101854809611919
],
[
-0.3764341889326749,
-1.2859804312422334,
0.6509766237963657
],
[
1.7299369715438198,
-0.05645818674820599,
-0.023951573045084117
],
[
0.2841431433848832,
-0.19191066564135104,
0.2131810178944305
],
[
2.256447681951481,
1.2204655498530141,
-0.30537594308113364
],
[
2.623318674434012,
-1.147438256926164,
0.016099004065657778
],
[
3.623386819254787,
1.406293811898548,
-0.5243491419552391
],
[
3.987285739607009,
-0.9627550098367125,
-0.20126860365188615
],
[
4.495999136035642,
0.3151211607133003,
-0.47074208418334734
],
[
-4.4976180801082775,
0.170414054057843,
1.3130008974746268
],
[
-2.574428880664717,
-1.0209681119961656,
2.3761732067460684
],
[
-2.717682842875767,
-2.7314368968536247,
0.6629474672148684
],
[
-4.0003373033596,
2.02240824248425,
-1.0894692956668226
],
[
-3.5337574195881176,
2.345152028853307,
0.605685757501083
],
[
-5.26150684167421,
2.2619035655769553,
0.15761824351284384
],
[
-5.052228131941297,
-0.303251781981162,
-1.6791803718279537
],
[
-6.304626040871389,
-0.041442494555598904,
-0.42654081379199615
],
[
-5.280347964592398,
-1.5015594322460661,
-0.3751763777799251
],
[
0.19077157591516541,
-2.2021590418002424,
0.8620303914701302
],
[
-0.29483434329974434,
0.7124881885072293,
-0.006951632046467672
],
[
1.5793319235946288,
2.077473558611377,
-0.34873915722294035
],
[
2.2452527739348653,
-2.1523747270681777,
0.20859152810643633
],
[
4.008094259639764,
2.40521746145055,
-0.7409196975195785
],
[
4.661502197466047,
-1.8219834882916792,
-0.16699821253884842
],
[
5.564868933954196,
0.45557489755381103,
-0.6433976173881216
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8548355735921689528126960410161334785111092387941798241261986347684592020831241903828271281428137779058304569131922288333911009416020671061566136143839346 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -163.766667 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T22:16:17 | 12241170386168347542778551367339795572421761796053276004383092692763484741951807321750122964869828218809974730008038763818324625902974753632828853304490740 | PO_1224117038616834754277855 | {"nuclear-gradients": [[-0.0008425817559768822, 0.00027177003611052175, -0.0003832509881275965], [5.3303098224757315e-05, -0.00021620487768456007, 0.00023378931475768385], [0.00036110432903695464, 1.6209304866226491e-06, -5.2841669542857495e-05], [9.076183020976222e-05, -0.00015175883162877666, 1.3841266775969617e-05], [-0.0003626831256124247, 4.124701931853952e-05, 1.6805733122903496e-05], [0.0013502147035709012, -0.00026469540192248397, 0.00011118070398405678], [-0.0004147770515838568, -8.964886504764935e-05, 0.0001899067448030441], [-5.927963894517966e-05, 0.0004509263771128959, 0.0009639555025671021], [9.073724250467801e-05, 5.2289943687562955e-05, 0.00021134150778019098], [0.00024982910531219264, -1.1622462380471945e-05, -0.00034728697760680853], [-0.00019883133004012236, 3.020964719954531e-05, 0.00010592923803511021], [-0.0002377213278547742, 1.074902967124074e-05, 0.00016948807171737564], [0.0002646674077255394, 8.444767042549934e-05, -0.00014955534676342697], [2.5107563862612437e-05, 0.00010593235289178188, -0.00018587212913474943], [-0.0003524297473618605, 0.0006873125916301681, -3.721886078458795e-05], [0.00014300735729902168, -0.0004952088540968471, 0.0004319746884052461], [-3.7926839638184185e-05, -3.2289692120193055e-05, 0.00016790404693574308], [-0.00010654685241782958, 5.119448641838944e-05, 3.447306241983415e-05], [4.76405128158205e-05, -1.8482141700226955e-05, 5.506893115699368e-05], [6.643679191489836e-05, -3.646101788926152e-05, 4.873976516629087e-05], [7.290587617109982e-05, -3.228472538101948e-05, -5.880845469703018e-05], [2.1753972032841597e-05, 3.0372058337581507e-05, 1.4221319212300366e-05], [-8.632902218273629e-05, 5.924955236048922e-05, -0.0011433880309597835], [0.00014752883060808152, -0.00030864889176207804, -0.0004169485878464936], [-8.67741396574298e-05, 1.059266357463828e-05, -3.1656005297387423e-05], [-0.00012505767633821734, 1.9609315525369827e-06, 4.047288720570222e-05], [2.145867898718408e-06, -0.00012654787874800505, -9.366896028187912e-05], [6.847369389648063e-05, -7.552021049119421e-05, 4.701597613185958e-05], [-0.00014467967547486264, -3.0501439925246037e-05, 4.4387250865193785e-05]], "hash": "12868825069882978139973160649886046080763816144370418663460948396858545074538088825639838641569524123667651934477253985669060773302160052658869377476011440", "id": "MD_1286882506988297813997316"} | MD_1286882506988297813997316 | null | [
"154278201"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:59 | 10019062941583147102977048888366024122960335709540641085105087637658966441563742244922048867493505797781072712485979310664971685624406253425370268195317320 | CO_1001906294158314710297704 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C7H15FO3Si | C7FH15O3Si | A15B7C3DE | [
14,
9,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"F",
"H",
"O",
"Si"
]
| [
0.25925925925925924,
0.037037037037037035,
0.5555555555555556,
0.1111111111111111,
0.037037037037037035
]
| 5 | 27 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.7700949420178336,
-0.8765555861737753,
0.14278075819028488
],
[
-0.7996041489661917,
2.8613786772056553,
0.740456542914438
],
[
-1.4402991353482086,
0.6962638560412432,
0.6938145940652829
],
[
1.4194768587942128,
-0.07622124012044919,
-0.5995102293022843
],
[
3.3216227702802628,
-0.7157077256116694,
0.4996720635290778
],
[
-0.45182182844513824,
-1.519065791485463,
-1.0856587656724386
],
[
-1.7871866334329918,
-1.8951149260459828,
1.7236388134088374
],
[
-3.442079465584419,
-0.9336913058086661,
-0.7389559954864325
],
[
1.0096062002511703,
-1.4847175863030346,
-0.6479877182173531
],
[
-1.318079695390693,
1.840825924764366,
-0.08414870033940737
],
[
2.622155146647106,
0.1577050073560683,
0.014397728016811336
],
[
2.923406967372536,
1.6378940734537144,
0.030302172975494597
],
[
-0.5519827928989954,
-1.0060675194956596,
-2.059815172094731
],
[
-0.7184694476067983,
-2.576758621106352,
-1.2827197592073742
],
[
-0.8318038347530301,
-1.8076495150145315,
2.2654211940878834
],
[
-2.583123122787313,
-1.5343305184068785,
2.3958783241764214
],
[
-1.9722457609032706,
-2.961892914059153,
1.5189289009268299
],
[
-3.431911703650157,
-0.35880780517319794,
-1.6795057471746317
],
[
-3.7143539542451096,
-1.9728743746462822,
-0.9920297868495886
],
[
-4.240702153151967,
-0.5249576137412956,
-0.09846727462815955
],
[
1.6659744612979634,
-2.000024551714098,
-1.3679614465869812
],
[
1.172188464088348,
-1.9340616966763824,
0.3424904883495394
],
[
-2.2965295407381188,
2.201363793184936,
-0.4444282777694797
],
[
-0.5968688455834705,
1.7102209647491942,
-0.9057564481648669
],
[
3.0401532084406786,
2.0093850737541605,
-0.999129228192654
],
[
3.849906010352719,
1.8098738511987655,
0.5898348358751501
],
[
2.0924203772664027,
2.189950840256477,
0.4934500427541108
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3754389718812293938074033346342875720635543149546390056239192702482797810843418346167655275221955596378521567887122328584933597396367520119712530430240876 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -144.392913 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:22:14 | 523570657252215045076404139712544603569675808135544394399754746065378917652964832652636216738813714117707537728503089415107909570527703862523206989465803 | PO_5235706572522150450764041 | {"nuclear-gradients": [[-0.0009694388521356275, 0.0006893170119533275, 0.0008593470077226596], [-8.205786879868626e-05, -0.0002989929821352813, 0.00016566243354374145], [0.0013014011110552932, 0.00019607503322407256, -0.0007009256133279866], [-0.00035400661987066876, 0.000724680162729318, 0.001031498173603096], [-5.623592662100529e-05, -0.00040624953827987604, 0.0014862203924662896], [0.001057866916713159, 0.0002822013322054466, -0.00030695162910223447], [-2.669895756150514e-05, -0.0009100147648952924, -0.00045897942364271865], [-9.055433689348692e-05, -0.00020475994842667332, -1.9863664501620744e-05], [-0.000613301641273099, -0.0012263855932148008, 1.3296226457214786e-05], [-0.0012702090238614957, -0.000159004481815044, 3.270138281332959e-05], [0.001038574350338565, 0.00040145113376388033, -0.003215214847653797], [-0.0005962288566318318, -1.0074531948874305e-05, 0.0007064797489271715], [0.00010235548405057293, -2.2008555485823057e-05, 0.00036038657614551197], [-0.00014018437525769207, 3.769531673852708e-05, 5.31543830990068e-05], [-0.00010307927945336952, 0.00018337576973905326, -0.00016085489963559133], [7.128417737877542e-05, 0.00019331749463361085, -0.000180005738510862], [3.852017345364927e-05, 0.00029330362967334907, 0.00030681220155101134], [0.0001373799372499323, -0.00010492448809287855, 0.00023364351536747167], [-1.2074240349655451e-05, 0.00015934681974750904, 2.0361348097380826e-05], [0.000281762918953476, -2.026468103841179e-05, -5.018565926397014e-05], [-0.00024984599926694735, 0.0002292955055988618, -2.0123388348635835e-05], [-0.00011957915866261423, 5.840828163657264e-05, -0.00021361498361174903], [0.00037131461109529533, -0.0001766458301572608, -0.00027101656380051133], [0.00018215867600641683, 7.153236233498292e-05, 0.00022630291858462273], [0.00013799486230869532, -9.98073008111772e-05, -2.4931700346519265e-05], [-0.00015597799402882354, 3.229956452054245e-05, -5.37669623292932e-05], [0.00011885991206267783, 8.683327780233956e-05, 0.00018056876569698223]], "hash": "13337708977394796874487033926419570895020129511370640408609229976519504067147471281248346753995460786204102027379178930352952598367626381272963928410477927", "id": "MD_1333770897739479687448703"} | MD_1333770897739479687448703 | null | [
"58988998"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:59 | 10019683213945886425255822026502033802667596031752812577007010827579763806903236792195774801092564388078433181180896459890706383734233285579692570765774868 | CO_1001968321394588642525582 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C9H23NOSi | C9H23NOSi | A23B9CDE | [
14,
8,
7,
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
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.2571428571428571,
0.6571428571428571,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
]
| 5 | 35 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.9396154935423753,
0.001000005270629465,
0.34980184366618683
],
[
-1.3509071200933442,
0.0023000121224477695,
0.8698045843935086
],
[
5.995931602167209,
-0.02540013387398841,
0.06640034996979649
],
[
1.0469055178219868,
-0.0031000163389513415,
0.6104032171922255
],
[
2.214011669173636,
0.008800046381539292,
-0.3812020091639521
],
[
-0.3056016107043645,
-0.00600003162377679,
-0.09150048226259605
],
[
-3.3314175585749997,
1.5309080688066479,
-0.6376033605533468
],
[
-3.3520176671499664,
-1.5187080045049683,
-0.6435033916500607
],
[
3.560718767130336,
-0.022000115953848227,
0.34560182152954316
],
[
-3.108516383751692,
2.8543150439576817,
0.08250043482693087
],
[
-3.15291661776764,
-2.8478150096985906,
0.07320038581007685
],
[
4.723524895818278,
0.025700135455177252,
-0.6440033942853755
],
[
-3.807720068975814,
0.004600024244895539,
1.5548081947746923
],
[
1.1078058388033212,
0.8681045754334386,
1.274706718471379
],
[
1.1147058751706647,
-0.882304650276377,
1.2634066589132662
],
[
2.1376112664975446,
-0.8575045195647664,
-1.0493055304714975
],
[
2.152211343448735,
0.9075047830962395,
-1.0067053059426825
],
[
-0.37810199282500073,
0.8812046444786845,
-0.7337038670608385
],
[
-0.3806020060015744,
-0.9009047483100852,
-0.7226038085568514
],
[
-2.7319143988326355,
1.527008048251193,
-1.5552081968829439
],
[
-4.379723083775868,
1.4824078131811187,
-0.9544050302887614
],
[
-2.7492144900145252,
-1.5216080197897939,
-1.5588082158572099
],
[
-4.398323181809576,
-1.45290765769755,
-0.9640050808868043
],
[
3.6238190997070556,
0.8305043772577707,
1.033805448776741
],
[
3.62601911130244,
-0.9332049185514169,
0.9538050271263838
],
[
-3.725419635203009,
2.9280154324030736,
0.9849051910429601
],
[
-2.0607108611861387,
2.978015695934547,
0.3780019922979378
],
[
-3.3726177757249336,
3.6898194475686004,
-0.5742030263954389
],
[
-2.1085111131222267,
-2.988615751803219,
0.3727019643636016
],
[
-3.774719895045042,
-2.914715362303702,
0.9728051272683436
],
[
-3.4272180635013028,
-3.67691937957748,
-0.5874030959677478
],
[
4.676824649679882,
0.9437049738930261,
-1.2400065355805365
],
[
4.66622459381121,
-0.8233043393092385,
-1.3337070294385176
],
[
6.0727320069515525,
0.7762040910625908,
0.6913036435861492
],
[
6.760035629455183,
0.059700314656579066,
-0.6026031760813156
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7491518399994609283348026231780090204301590847632132553247194866471961204643071359791057166523352443662902115307957187611566721608390927728793842578341965 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -181.092264 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T22:37:27 | 4189859314072223399383713439197427715851013446663330164711474361765964915698858072410346835138267378135343455463920950276486481036875239104683156667007500 | PO_4189859314072223399383713 | {"nuclear-gradients": [[0.009474700219112897, -0.0009112697916634574, -0.003810101600299829], [0.0005074272617464452, 0.0006391623385419705, -0.013410020159260022], [-0.007541759339505992, 0.013233686267666021, -0.00646820888438054], [0.0008883154391356318, 0.000412133428582938, 0.0029149276230362067], [0.0023784332929382176, -0.0009886674811760124, -0.01005453828142112], [-0.006889312551993141, -0.0003382021473026042, -0.0010104869125828666], [-0.0007138980217444326, -0.004262967536615192, 0.004370906649714954], [-0.0011061723180749025, 0.004646240686998787, 0.0042785602963401285], [0.0019793578101094736, 0.0016405789451421325, 0.01116343658750457], [-0.0015774904272583077, -0.004453637941736094, -0.0022684192556973494], [-0.0014556677071601617, 0.004515824732931333, -0.0022881704162645944], [-0.0012205417625746826, -0.005953907598361451, -0.006487540297917153], [-0.0006313139509549508, 6.893340171328191e-05, -0.007952883827348113], [0.0006511820351375432, -0.004897285765914553, -0.0016850529299934965], [0.0003883373270848804, 0.0048860749839132085, -0.0017352898524374653], [-0.0001459633384691419, 0.004403146247404853, 0.003756162163370257], [4.289831351527972e-05, -0.0043286873356683025, 0.0037332389256681245], [-0.00029294689424277085, -0.0038644373239329326, 0.0051299367261793275], [-0.00034288123376489943, 0.0039018464456319494, 0.005008379588213371], [-0.0017082478068814776, 0.0010296358197389493, 0.007173866923661649], [0.006044888184091477, 0.003104142403527812, 0.003384167647365677], [-0.0017883932855881132, -0.0010078112039113541, 0.0072374364905412195], [0.005901393072081297, -0.003428366833980157, 0.003284724348628999], [-0.000767956796177533, -0.004389927081487492, -0.003019568159365907], [-0.002577077721565219, 0.003435623443856631, -0.002110604677376341], [0.0015792820284055381, -0.0008399167023835024, -0.003824501850904459], [-0.0031907713580828193, -0.001077071929354224, -0.0020234953948695122], [0.0007986205720706068, -0.005340929252604317, 0.001503046890710313], [-0.003213881565459125, 0.0012145093125620467, -0.0020282773940189553], [0.0015997087074615902, 0.0008198126243236097, -0.0037656073992373288], [0.0008710242849160944, 0.005321146067197814, 0.0015118440048224175], [0.008741364620669748, -0.006071139336303218, 0.007600137352581245], [8.456460730028566e-06, 0.004862222841900996, 0.0023911369984168152], [-0.0005959236256111511, -0.005417534856934511, -0.0033304757600184976], [-0.0060951899240979275, -0.0005629598723049577, 0.0028313338366382783]], "hash": "4536423083028739914442361122343738729071876328525166805653898843877083021391354892708370241249254966000564049066743917471465392802694601411011072543685892", "id": "MD_4536423083028739914442361"} | MD_4536423083028739914442361 | null | [
"123585976"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:00 | 10023661509868528903730312884900133797263428188600832544282290474051769660459333751383918468178431681403463049001293380689551636932314853432085218446909330 | CO_1002366150986852890373031 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C3H7N3O2Si | C3H7N3O2Si | A7B3C3D2E | [
14,
8,
8,
7,
7,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.1875,
0.4375,
0.1875,
0.125,
0.0625
]
| 5 | 16 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.7480589173922482,
1.3414810329222298,
0.455610618190205
],
[
-0.693126810115249,
0.5237740707487406,
0.7548573402007871
],
[
0.3936881746727324,
2.7360922059016484,
-0.39025201057386816
],
[
-1.294025253932004,
0.04629131398843921,
-0.44680121879145845
],
[
-2.345861759711911,
-0.5429667277811207,
-0.15133663846655118
],
[
-3.320330209266144,
-1.130666179538773,
0.06694325457519108
],
[
2.001900304606228,
0.26758139849722273,
-0.43579059363919237
],
[
2.3520228849136697,
-0.9974321853664837,
0.30106390078107764
],
[
2.1992776645390455,
-2.23714311777979,
-0.18581651046517358
],
[
1.6310819538168402,
0.03390038819772585,
-1.4467766171205594
],
[
2.9178544645239186,
0.8698701853552224,
-0.5692005937665678
],
[
1.2593211927459669,
1.699972840268781,
1.8074401330373329
],
[
2.768898282012537,
-0.8839670014983162,
1.3062463285709496
],
[
1.1393155698053472,
3.3300076909005405,
-0.6022087445794155
],
[
2.473712279976123,
-3.1075078816102497,
0.40915140778985526
],
[
1.7901862482599475,
-2.413390479304953,
-1.1804316754070479
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8476482522881380041665599319063120452495411177709807744769350537402442881401833439774270460724612735690561393113807155968564729610666015137501025329764464 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -89.985391 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:29:47 | 6252062667894565957810144732696518547282187855692763482663417340537628097636313325562741998025085628161657224512141887840061311380027324997656764798332512 | PO_6252062667894565957810144 | {"nuclear-gradients": [[-0.014905891139531151, -0.008243589409090268, 0.00016396832667331398], [0.002289585920482324, -0.0035674242019413135, -0.019175163074090226], [0.0063280130716891585, -0.0018612652350896693, 0.003420660589158674], [0.006659764604017086, 0.0055129272729053215, 0.020260628959827276], [0.012710051544137978, 0.010125681115394452, -0.012460072081916972], [-0.011836677854858616, -0.008430604322482441, 0.0077839893504833575], [-0.0014447205807737956, 0.006047795565642313, 0.0025920002547478857], [-1.554903345297769e-05, 0.0029996971058813405, 0.003051552296655296], [0.000514833850905867, -0.003540935572217163, -0.0026189454345014627], [0.00048120793501490506, 0.00016268293593553487, 0.0017127419289694609], [-0.0015670925417503381, -0.003225958137230531, -0.0001450909352165262], [0.003204245157911249, 0.0027167324291589396, -0.004068402324697601], [-0.0007536255648939577, -0.0012155677453250212, -0.0019976510615132568], [-0.0021204778632275003, 0.00019151864795985385, -7.256221939977653e-05], [-0.00017322409449394282, 0.0015750363520210227, -0.00023540387151505226], [0.0006295565888237182, 0.000753273198477624, 0.0017877492963356116]], "hash": "2151186765977447301269741286559966449589219710088005148834291368205837820432863894320928562698056174312668073836514824825862999705882693888573489690426431", "id": "MD_2151186765977447301269741"} | MD_2151186765977447301269741 | null | [
"149976615"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:59 | 10025876494574709491795509225437022871226629130828469188077928563012467392003956043434614443094447597918136090391759872666491687926728451854174985545315381 | CO_1002587649457470949179550 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C7H18O2Si | C7H18O2Si | A18B7C2D | [
14,
8,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.25,
0.6428571428571429,
0.07142857142857142,
0.03571428571428571
]
| 4 | 28 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.7507720537394384,
0.1687952623146421,
-0.015132097326695102
],
[
-0.1311052451483876,
-0.03540374981715383,
-0.45068731743131585
],
[
2.721648014759993,
-0.02183811981990805,
-1.0631692603356622
],
[
0.8689115127969415,
-0.6793629516834014,
0.35706616199895524
],
[
2.19133451443989,
0.11978084246503809,
0.27393905877227953
],
[
-1.898900212288962,
0.9215957321045599,
1.7214854369833297
],
[
-2.7133045922527814,
-1.4664374386509642,
-0.061807848574002566
],
[
-2.413822399883237,
1.3540805724255869,
-1.3263405250948255
],
[
1.056680481217341,
-2.1380168848304306,
-0.07330186513247458
],
[
2.0092265424923603,
1.588702024933873,
0.6512168009124564
],
[
0.5822960046169166,
-0.6508276413444385,
1.427635708482381
],
[
2.882565174860151,
-0.36251334126519125,
0.9986243983814701
],
[
-1.5371834145184802,
0.23980865178064947,
2.5091105249855943
],
[
-2.9568074455198823,
1.1431446808380403,
1.9476605370509164
],
[
-1.336410174241042,
1.8666244307785378,
1.7994709184362734
],
[
-3.7973086865671974,
-1.281704308670585,
0.0358024478074051
],
[
-2.421429139548671,
-2.1450173470643907,
0.7568399281707258
],
[
-2.5461074189796946,
-1.991706653307564,
-1.0165044443505924
],
[
-1.876133330934255,
2.3154654832899295,
-1.291714064504748
],
[
-3.489152551409777,
1.5619674554368805,
-1.1926215028645681
],
[
-2.274667370134911,
0.9273097546166796,
-2.332845516386644
],
[
1.3908405420388943,
-2.179059882213825,
-1.119259669852367
],
[
1.8148023476481436,
-2.6293529265097977,
0.5576518843989033
],
[
0.11299528326620475,
-2.6917580746349588,
0.02347691475469588
],
[
1.320317627884011,
2.07213874970731,
-0.05466793755053779
],
[
2.9769363790236953,
2.1170534966693197,
0.6320869349570565
],
[
1.6026668990867727,
1.6816544329024568,
1.671591798037106
],
[
3.4931504616349054,
0.5806797829579544,
-1.1182850187805937
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11452513299334152725435773640539182555729832196282583138737922127824203896006211451570990456758347587236299960628945343098016694668482408362574524084533884 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -144.893483 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:13:40 | 5602096308624592295745182549199726530772057251640610674519612351982529316877789387507132115153546258268410757303163879759098472161875237170806841868092727 | PO_5602096308624592295745182 | {"nuclear-gradients": [[0.000754675879717583, -0.00020614395443378734, -0.0002788970552774844], [8.409847192877685e-05, 0.00043604657519051424, 0.0006963651463106018], [0.0001542235528431179, 7.290154995444926e-05, 0.0002648654458910088], [-0.0009535845723850124, -0.0006353881420863281, -0.00035483896600431154], [0.00048321195143129924, 0.0008994197050266721, -0.0004582829847828696], [0.0004992360796037767, -0.0003338512638473487, 0.00025156472037130906], [-0.0004669586564591817, -0.0003247023259961425, -7.494490102194552e-05], [0.00011725975857413008, 2.646167671090515e-05, -0.00038747601558973706], [-0.00021155099691899272, -0.0004495173441957245, 4.511053589205337e-05], [-0.00024456133002106377, -0.0001231525154375274, -0.0008517643290413949], [0.0006353812529813718, 0.00028657729434278657, 4.030353559406172e-07], [-0.00017248537413478283, -0.00016189077212831973, 0.0001808032783300279], [-0.0002480489353426056, 3.952703973984706e-05, -6.208587770081899e-06], [6.528492240878972e-05, 8.642318230042307e-05, 7.308522416322818e-05], [1.7925158026699337e-05, 0.00012059475409818138, -8.268295073441026e-05], [5.6773125895151834e-05, -0.000189619904738435, -4.576643191833165e-05], [-0.0002549195734227414, 0.00012261685758720425, -2.482084202643296e-05], [0.00022052918304094998, 0.0002787119331725667, 0.00025810799204179917], [-0.00015734824557639282, -0.0001900347902456505, 0.000272036378880659], [-0.0003055278507733803, 0.0004891213023742201, -0.0005469617199855203], [-0.00013308209181815662, -0.00011949864283770666, 0.00045511032706611735], [0.0002628463618380624, 8.066464570855062e-05, 0.00024149152143773764], [-0.00021475826026402936, 0.0001782212097661143, 2.9778355840192217e-06], [0.000452668050738378, 0.0004777573565630208, -0.00020693108463277988], [-5.70860415431899e-05, -0.0002501812556253495, 0.0003971044097745784], [-0.000241773847871903, -0.0002466582328422944, 0.0001433540308644629], [7.53163226234203e-05, -0.0002356079805231101, -8.069249726768068e-05], [-0.00021774429512007494, -0.0001287979575977313, 0.00011788848408943764]], "hash": "12947697131768435857497150028982271479107305306067902389492150399078006204646560172263219560045574580237550670106970222611707815902974454547460401725057324", "id": "MD_1294769713176843585749715"} | MD_1294769713176843585749715 | null | [
"57373626"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:00 | 10027389924404633526678065911685955082825584472257623571930669253474776302761806228925234744585444403679642048173242422351536457393602496460122026947915582 | CO_1002738992440463352667806 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C2H9O3PSi | C2H9O3PSi | A9B3C2DE | [
15,
14,
8,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O",
"P",
"Si"
]
| [
0.125,
0.5625,
0.1875,
0.0625,
0.0625
]
| 5 | 16 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.9972464316052955,
0.1470969432190102,
0.07888518483841384
],
[
-1.1977432002599366,
-0.03703076919077284,
0.5515815916985555
],
[
0.9763729881329952,
-0.030864326680652195,
-1.5678034577197233
],
[
1.6144435552955179,
-1.2747886347829112,
0.6545085016575922
],
[
1.6742793347494898,
1.3900876121770642,
0.5747976738493917
],
[
-2.0155601031834793,
1.4828479546702833,
-0.20556432637751226
],
[
-1.9484038247864253,
-1.6544495063361497,
-0.07494959619321244
],
[
-1.251458365136268,
0.01814741535976401,
2.0461773034292268
],
[
-1.930395459152953,
1.482404440810653,
-1.3065990034320436
],
[
-1.5581905343915523,
2.414912794674025,
0.16915849022679666
],
[
-3.0900090610543116,
1.4964094395219258,
0.054009928725070905
],
[
-1.871447885043867,
-1.732576711151247,
-1.174031739602698
],
[
-3.0189183091820095,
-1.7216911957064307,
0.19406699683331488
],
[
-1.436071414663615,
-2.5294866889016596,
0.3619373427115116
],
[
1.8434233103682087,
0.21418830877559472,
-1.9696746180856552
],
[
2.60098187857487,
-1.2583154730982988,
0.664494725613608
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7358040857271692066156473903986911945970873953883026263726367872311061584165281202310369286171575568813533277679914703555032603376340437947628405907992801 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -81.166382 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T22:48:22 | 1145414995877340064355678930028849453906887296470115237690327459778766733588172828311647224793894558449115946684513771472440006482419489876275557860264208 | PO_1145414995877340064355678 | {"nuclear-gradients": [[-0.0007601005567626002, -0.002931090017835782, -0.0020283846315064954], [0.007930569897581837, 0.0011971104776516718, -0.0021163303480567007], [-0.0009019558600540012, 0.002496791564524624, 0.0029906639928632393], [-0.001250466363456385, 0.00297312717005452, 0.0009969630025241111], [-0.004003418641385011, 0.0021270337424623056, 0.0022085305525425267], [0.002327436889616214, -0.0032759459160564804, 0.001442582407776412], [0.00018140274986933914, 0.003629307361688724, 0.0019681158091965213], [-0.0001881333224225292, -0.00031344967709509016, -0.0009394080188142602], [6.474874036057756e-05, 0.0005645922570008973, -0.0014776111461332518], [0.0003891981424021841, 0.0013901746608600664, 1.711337400737284e-06], [-0.0012390312080739646, -0.0003729489357839141, 0.0003767861568137988], [-8.701287825810792e-05, -0.0004361504831395139, -0.0014408726221905735], [-0.0016481984950758792, -0.0011814251546560686, -0.00011484507561835561], [0.0003630297809214305, -0.00135301382471359, 0.00034264402502519954], [-0.0005326906159374721, -0.00251057076524644, -0.0006873064926644608], [-0.0006453782593256326, -0.0020035424597159303, -0.001523238949158449]], "hash": "185165358472300612407827275409959175672728679723555916838257627030136475880438929367588598347816834023272629931528566889121935219886954254099048274651721", "id": "MD_1851653584723006124078272"} | MD_1851653584723006124078272 | null | [
"152483738"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:58 | 10029794189415640819088658584585964305678401175699851296723345962504918712430961073230142556344267687928544645501266857667667475856953329304477598408395231 | CO_1002979418941564081908865 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C6H14OSi | C6H14OSi | A14B6CD | [
14,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.2727272727272727,
0.6363636363636364,
0.045454545454545456,
0.045454545454545456
]
| 4 | 22 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.776480408361741,
0.10882623964796542,
-0.1206284338278849
],
[
-2.159229499594524,
0.2906631265024483,
0.31469506975351075
],
[
0.20843059423341403,
-0.24758107030147777,
0.30021505814488764
],
[
1.320295670649981,
-1.2264439638527191,
-0.1321112930134698
],
[
0.7142511230360845,
1.0986516890966047,
-0.2582097456138499
],
[
2.634239916100907,
-0.4351176326333504,
0.09601515281387987
],
[
2.2418791424684343,
1.0762932497085123,
0.00421805594377075
],
[
-1.18245940474898,
-0.6547909669112549,
-0.17700845941154408
],
[
0.18773734800482805,
-0.19199015844204803,
1.4073423745360734
],
[
1.1999446678544115,
-1.457411543890914,
-1.2073435609368695
],
[
1.2973935846907292,
-2.181101723508649,
0.41874732437551154
],
[
0.20816362233324226,
1.9652743802462422,
0.19354860548998234
],
[
0.5158167082652391,
1.1258207617908746,
-1.346441150733859
],
[
3.409311550479947,
-0.7124393873311639,
-0.6365997253970984
],
[
3.041054210352607,
-0.6612914622714026,
1.095724000134087
],
[
2.4738384639289706,
1.587783963365101,
0.9533281523872299
],
[
2.7983153581919513,
1.603201621204059,
-0.7877114906244176
],
[
-1.4255713744090528,
-1.670689006640242,
0.19068407740790685
],
[
-1.1986978465524258,
-0.6782039378217236,
-1.2854789807294371
],
[
-4.504422827073421,
1.2056998357219746,
0.5854397520490467
],
[
-4.306992356701161,
-1.232649163077994,
0.3036416556215696
],
[
-3.9579196193107906,
0.23168958466856623,
-1.6076753752483453
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 4277755404438197018079905881029776889559071224162612086074269011777582161084428601493915778774336330671218260490217406022286975066208786039518024959160622 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -113.860178 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T21:24:20 | 6583009471671103118236489446293465641336895949955075675032833137175549757474466377858542445651135843249974510057317545934248803240910913673938003871828751 | PO_6583009471671103118236489 | {"nuclear-gradients": [[-0.0002639589029461382, -0.00020598224662776433, -0.00019039510770467363], [0.00013597187634159427, -0.00010573216418815909, -8.478632581948286e-05], [6.616541228312135e-05, -5.89911967735524e-05, 0.00020500579324607472], [-6.934858524897582e-05, -6.113353156307828e-05, -5.504999067686229e-05], [-0.0001290023530998306, 7.437331319809071e-05, -0.00012823091906766825], [3.175412105223515e-05, 0.00016710738691089647, 2.0807877580579985e-05], [0.0002061554800840827, -0.00011446887631911809, 0.0001055232994098383], [-0.00013417182533530706, 0.0002745759219781329, 0.00015706275940727035], [-7.542271725365896e-05, -1.8363962198677654e-05, 0.00018007166737893927], [-2.6870260518036213e-06, -7.444592789046941e-05, -0.00015727722298109818], [-6.819501421906177e-06, -7.103886213944223e-05, 5.5238307100929825e-05], [-4.511455401632119e-05, 1.5455204278412023e-05, 7.231901768844424e-05], [-5.814147001176382e-05, 5.344833398457178e-05, -0.0001291305283804368], [0.00011144381128471459, -2.087628196219842e-05, -7.00423550375473e-05], [5.262955446837448e-05, -5.088406228534717e-05, 9.027833069578275e-05], [3.4948592681942056e-05, 0.00011202132269231811, 4.6558520479929416e-05], [6.613295472124929e-05, 4.2086427182176056e-05, -0.00011179476708450317], [-4.6267089203232965e-05, -0.0001004743519960703, 3.559936179998734e-05], [-2.8736086993880392e-05, -2.7615401956460486e-05, -0.0001983547231517669], [7.717992692701586e-05, 4.3180813213566836e-06, 2.3895693937497926e-05], [6.24627642908672e-05, 0.00017482293841186716, -6.0586162586745024e-05], [1.4825617447621894e-05, -8.202064057484076e-06, 0.00019328747376551032]], "hash": "3827717570464696482965276076721056226554261378996232936706834862074653357794966588674024700196986494264691907864046271171938428759843773747563449286416213", "id": "MD_3827717570464696482965276"} | MD_3827717570464696482965276 | null | [
"154336252"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:02 | 10030108238158322763344274021767898567459996804248369139059759838867525307168963375127594304464378120652539825413163490836184859228816527476849423733660286 | CO_1003010823815832276334427 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C5H16N2O3Si | C5H16N2O3Si | A16B5C3D2E | [
14,
8,
8,
8,
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.18518518518518517,
0.5925925925925926,
0.07407407407407407,
0.1111111111111111,
0.037037037037037035
]
| 5 | 27 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.5387538010473408,
0.30465272411213123,
0.016945344767198275
],
[
-1.840735214518706,
-0.4952126330819709,
-0.6529825251871538
],
[
-0.32019327645472706,
1.85812708217251,
-0.6584283380053633
],
[
-0.735066018595394,
0.4527884546342287,
1.6789054733537498
],
[
4.796533761290484,
-0.19801922242099998,
0.04110244207365687
],
[
-1.1780451391570899,
2.8348283438291335,
0.05959208006624853
],
[
0.9961373868057914,
-0.6667942416258762,
-0.4353667041080219
],
[
2.3261820928139634,
-0.03818473960240483,
0.02695696077625535
],
[
3.5465640811286203,
-0.8902929451180397,
-0.34489097685974945
],
[
-3.1704266074523453,
-0.5317343277352367,
-0.0929429773092828
],
[
-3.645006456319019,
-1.9771962497585103,
0.030560628375350854
],
[
0.9974678922899537,
-0.8161247463459328,
-1.5322399181608581
],
[
0.8723903652134776,
-1.6760220130984633,
0.0036463694022667
],
[
2.3037678335340255,
0.09971719246686647,
1.1246658917250951
],
[
2.4537378154160723,
0.9642433268276012,
-0.4158472378816909
],
[
3.431647667841396,
-1.9018435964736697,
0.10149471018384697
],
[
3.568987693863307,
-1.0224612351710307,
-1.4415932893519472
],
[
-3.191386579787984,
-0.040923232606260566,
0.8943941144199536
],
[
-3.8371604689659087,
0.02976444629341775,
-0.7722912143251792
],
[
-0.9935585831835162,
1.3816569326413544,
1.879437372552143
],
[
5.602594609240421,
-0.7782908724031009,
-0.2236478018429391
],
[
4.837254142487156,
-0.12861546801007487,
1.067011502800884
],
[
-3.594576106499824,
-2.482286020949646,
-0.9466803339386219
],
[
-3.0200193157675144,
-2.5323684569562985,
0.7465782891095692
],
[
-4.688863150957706,
-2.0036217933682225,
0.3856726345004017
],
[
-0.5534536640934339,
3.6567870434107888,
0.10823036242828628
],
[
-1.880407542209801,
3.093207778997927,
-0.653882889079631
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1246647606516815226239215982665333877757429481915737656637503574534504199220384111793450443228263222225419165836609867519828140517811274384039590710765612 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -142.492357 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:08:56 | 6836843272422501797659991730317811583075787339774217250595926309231068272509316670589389932748928973409991158270171615111368721605399077844484044551784086 | PO_6836843272422501797659991 | {"nuclear-gradients": [[-4.382930799878679e-05, -0.0002596951109468913, -0.0006503639075326486], [-0.0009993323498650975, 0.0010763175930556452, 0.0005792297967330504], [0.0005900407246680894, -0.00017035961131835477, 8.842552207680417e-05], [-0.0005936477035542387, -0.00038204070607121245, -0.00042886180368853564], [0.00019463527428788033, 0.00013393156433103752, -0.00017922756403189845], [0.0001608222040181916, -0.000930232785878611, -0.0006026599662286176], [0.00031050115331129733, 0.0011593008810624854, 0.00045921835088586784], [0.00020646913171437064, -0.0003141184600012374, -0.0005189175079898704], [7.9406570871575e-05, 0.00012168903542552819, 0.00030726228723086863], [0.0012921984867158432, -0.00026620552762246144, -0.0003154766105837962], [4.18406529624395e-05, -0.0005391568921249017, 0.00033088479948090296], [-0.00026949178519526234, -0.00023878591715855604, -0.00031841858482985853], [-0.00028705102021007843, -0.00019665664038399518, 0.00016907502851204361], [-2.8604577661140167e-05, -8.410724812843797e-06, 0.00028732747026305157], [-7.897333077548864e-05, 0.00020576709444123333, 4.754700855744761e-05], [-0.00011717154914364833, -0.0003081218235545313, -3.882967821092007e-05], [-4.276664698417789e-05, 0.00010413177008901088, -5.451593744265855e-05], [-0.00016479551230015412, 0.00012824824027386116, 7.15295184906327e-06], [-0.0001462119821034249, -2.535947074515589e-05, 7.05140541773232e-05], [0.0003106448178280643, -0.0002444517981702312, 0.0006055058371181745], [-8.122131014307721e-05, 3.350670484780075e-05, 0.00013369963701394196], [-3.6909068168643075e-05, 0.0001379494872962716, 5.705294240954479e-05], [-7.427703374324549e-06, 2.5997699646719963e-05, -0.00017995841617279103], [-0.00019671081113859448, -3.069140398561153e-05, 9.221016036510707e-06], [-0.00017172325629963119, 1.591443279204864e-05, 9.856611564157999e-05], [3.952706883711792e-05, 0.0004825903710270463, -0.00021356439720177024], [3.9781829700898614e-05, 0.00028894199848590623, 0.0002501115559271907]], "hash": "1881778455509199581452957535076748213360286937060865356762850900971404910721489373889660154055971814177451844374722673385708328022960575881440264796143980", "id": "MD_1881778455509199581452957"} | MD_1881778455509199581452957 | null | [
"151914114"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:57 | 10032319098704822162314903123504754881534941718290516246288243008717254086033708330941373373723646405192499884971657891901058886967544846651453763518995073 | CO_1003231909870482216231490 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C3H10O3Si | C3H10O3Si | A10B3C3D | [
14,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.17647058823529413,
0.5882352941176471,
0.17647058823529413,
0.058823529411764705
]
| 4 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
3.357736276963628,
0.331729460637242,
-0.17915596782966534
],
[
0.22146079034136545,
-0.5378800034523731,
0.3154961110251269
],
[
1.2644496927482574,
-0.08709932109350484,
1.1923068083995205
],
[
1.980829755425906,
1.1063759425375495,
0.5128969232084458
],
[
-2.0715786017986586,
-0.26363722473292267,
-0.31027628946882935
],
[
-0.9427267079912318,
0.3073519291658778,
0.5465808628086551
],
[
-3.367990865724861,
0.5444798834170536,
-0.14159916109129636
],
[
-2.2414229311004563,
-1.3162121727817224,
-0.022518660942205542
],
[
-1.755416731692791,
-0.26000145904635164,
-1.3681437531616727
],
[
-0.6892061078398416,
1.3385503707650392,
0.2505593473382239
],
[
-1.192062387951387,
0.2751451086272705,
1.620363496633139
],
[
-3.228093546125707,
1.5944877363777459,
-0.44626565572867316
],
[
-4.170707262050409,
0.11639242185993567,
-0.7622299666237788
],
[
-3.711037702916541,
0.5361712910130012,
0.9059575679384528
],
[
4.187377359950231,
-0.33931711130641484,
0.8725533531537365
],
[
4.086610483118972,
1.5041033336013143,
-0.7646183432193951
],
[
2.9684505349142793,
-0.6534180637027477,
-1.2374014835050788
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12426892492259732242715128358642368727432238454462935598295435899758632333536099474335993683852874990209872219863781182707736362461791692605174073327442132 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -81.751726 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:23:51 | 12849155348128225636402354579886341185221274592674479538538347178783194754038250587438697070874727887282591509896497389895381995815901930666076589274566392 | PO_1284915534812822563640235 | {"nuclear-gradients": [[0.0007755993873968929, -0.0008101260346841851, -0.0010242142552371566], [0.00027737248311361103, -0.00035045251366884537, -0.00015080089173703435], [-0.0006637779785969083, -0.0010830362264037175, 0.000406473964507115], [-0.0004732473003095106, 0.00246077896550543, -0.00042796967219749796], [3.225978806337022e-05, -0.0005021314454479164, -0.0004598002750458954], [0.0002860509781356659, 0.0005857942132233997, 0.0005528679706201357], [-0.00013787664772527087, 0.0001469585285579823, 8.285391457024523e-05], [-3.175602132038693e-05, -0.00019802480428562588, 0.00020937334696093378], [0.0003110815766603311, 5.688108988179607e-05, -0.0001287680622424027], [7.744136097317537e-05, 0.0001920093041981465, -1.3440684296950765e-05], [-0.00011817507194092387, -0.00013630750819895095, 0.00024043758099622964], [4.42466870044493e-05, 0.00023785014444519849, -7.856216018515946e-05], [-0.00017183012705780692, -8.838735290029725e-05, -0.00013984027960560556], [-8.735268044904463e-05, 6.765181932344573e-06, 0.0001905656855254095], [0.0003502643581347452, -0.0004861095716868729, 0.000437276207856453], [-0.00036067944790254695, 0.0005138524325641948, 0.0004876250854461084], [-0.0001096213441798415, -0.0005463144030320811, -0.00018407747593492753]], "hash": "9019416450440510510182561927257596793623955256690405018264765772168153889171649156927451227022383929636351361432165449795995966725511896074761699900442953", "id": "MD_9019416450440510510182561"} | MD_9019416450440510510182561 | null | [
"153842904"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:02 | 10032372356703723427770097309884697902849864420930958263976145720631474357486577593912045345436257928937898786454153902935655778998093828110946191682375897 | CO_1003237235670372342777009 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C9H20O2Si | C9H20O2Si | A20B9C2D | [
14,
8,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.28125,
0.625,
0.0625,
0.03125
]
| 4 | 32 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
2.0557860667434618,
0.45430135148847184,
-0.11010992738896196
],
[
0.7992858223596766,
-0.1577324635810004,
0.8789711295844772
],
[
-0.5150031046654964,
-1.3897122197965344,
-0.6652348848949086
],
[
-1.5228830430190765,
0.6349980456426996,
0.3310476466835636
],
[
-0.4872238165174316,
-0.45439141325390053,
0.38334391878790397
],
[
-1.5858311544745607,
-0.46115166580362227,
1.4073419139026035
],
[
-2.5912839239831102,
0.704286672098327,
-0.748818794740943
],
[
-3.870698015690933,
1.4107700112265886,
-0.2674858824313552
],
[
3.2465465279328733,
1.2424636397739621,
1.1245553715995684
],
[
1.4113296477812134,
1.7331923281428403,
-1.3509454104311915
],
[
2.929501418618255,
-0.9436206450004004,
-1.0420364694594584
],
[
-0.20124667806342675,
-2.7275556362919473,
-0.21918916290847165
],
[
-1.1646556244195272,
1.6047755712870748,
0.6961290561156439
],
[
-1.3190529260327675,
-0.19929591042209366,
2.4344070287441166
],
[
-2.3770396945521544,
-1.2087098496370627,
1.2997961573806105
],
[
-2.181926437174606,
1.235555807487719,
-1.6283181066805978
],
[
-2.825618135272097,
-0.31893937862615046,
-1.0878544246160533
],
[
-4.307784354687272,
0.8862395063079562,
0.5984771654333924
],
[
-4.630108014773538,
1.4425707805251429,
-1.066294988524888
],
[
-3.660488786450221,
2.448986545038813,
0.03999456560472423
],
[
3.6189065298852623,
0.5048408713201618,
1.8553189698260855
],
[
4.120841410460257,
1.6621295225438508,
0.5965425368517392
],
[
2.7647585813000615,
2.0605766903030647,
1.6858427276166508
],
[
0.7243511672728091,
1.2731582558226575,
-2.0800387722977614
],
[
2.254537862114591,
2.1710487679210893,
-1.9141965570145425
],
[
0.8779497974737204,
2.5590194928911307,
-0.8517957977423845
],
[
3.815643866653178,
-0.5551177111469278,
-1.574803109735447
],
[
2.260682969545914,
-1.402643633013267,
-1.788023587646179
],
[
3.274877039925562,
-1.7358478488261697,
-0.35603905089706084
],
[
-0.14061028946747678,
-3.3470988588527466,
-1.124152794031136
],
[
-0.995375699008942,
-3.1169626255839433,
0.441489648666368
],
[
0.7613338336903998,
-2.754016838289182,
0.31395991897241377
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9447650866931338704161816420494022406584997802281475108710582739394971853470018085700773665049393679032403975246711063675429874342352019576985577656115699 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -168.352126 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T21:33:31 | 3625084024818150819998675203957572635648454646187066156652092324280903735058758549628280991779869993164696380927558777695769230411780647481716167062652531 | PO_3625084024818150819998675 | {"nuclear-gradients": [[-3.691805040743716e-05, 0.00012301121086376175, -0.0006075778897465692], [-0.0003228345196450598, -0.0005845352782654677, 0.0005056497815087599], [-0.00017295716551928158, 0.0012357991628690493, 0.0013511366960962362], [0.0006294959783919367, -0.0004986900966371185, 0.0009996227523248378], [-0.0006094951008297224, -0.0003233299267356725, -0.0011965936155636165], [0.0006699725201442978, 0.0005672997013911817, -0.0012052663641556247], [-0.00045339743002673327, -0.0002103907044043341, -0.0006760047190554606], [-0.0002856968882272369, 0.00025517905453276135, 0.00011900780603717476], [-0.0007136428355427125, -0.0006519405020118064, 0.0005483705959707856], [-8.00531196026922e-07, 3.4659042979765995e-05, -8.373333459344351e-05], [-0.00010282641790667564, -7.66487872444316e-05, 0.00025880222308677505], [0.00038498677906790294, 0.0003355435981760993, -0.00017491178572471604], [0.00022554001167075132, 0.00030131680398307937, 5.90308119900679e-05], [0.0002620743160250841, -0.00010893160207828282, 0.00030851944101428997], [-0.0003480593217555528, -0.00035335487796282414, 0.00034365380353633537], [0.00023662781488034674, -6.315206698206863e-06, -0.0003072082352450984], [8.632665816569431e-08, -0.00027500096785773755, 6.9098241464393946e-06], [-0.00016571209638155016, -0.000170136098426363, 0.00024742693911499185], [-0.00021733231961461045, 5.19208040756164e-05, -0.00017307428022161883], [3.695230383121762e-05, 0.00027595559886150307, 8.246793354738314e-05], [0.00034030159915072127, 8.51885629057565e-05, 0.0002501583071319229], [0.00014221658935882953, 2.0417292518895734e-05, -0.0004843801721316986], [6.508591228093925e-05, 0.0002853100166566347, 0.0002300389348380277], [-0.00012463344094303447, -6.605803538930045e-05, -0.00023663700024930708], [0.00024731913052054963, 0.00029501835335754746, -0.00011306649605564212], [-0.00020923962695889187, 0.00019122332461372245, 2.9535545902432617e-05], [0.0002708792063531736, 6.892349354101e-05, -8.014833330889718e-05], [-0.00013935866278216963, -9.988513055587111e-05, -0.0001779236191453008], [7.230992167276928e-05, -0.0004294035511301366, 0.0001281475271826897], [0.00013034171700218437, -0.0003255877632788187, -0.0003063800902585652], [-0.00028058206283323924, -0.00012985990878566778, 0.00011035091910872709], [0.0004692963435610647, 0.0001833024161356544, 0.00024407609291768188]], "hash": "12677664960160340821180744948865184447406018349935836831712089412762296494938648944488212338808408896028296278322751283966720199350809425457774771244741452", "id": "MD_1267766496016034082118074"} | MD_1267766496016034082118074 | null | [
"101216336"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:58 | 10033586935912265522842298768569203582624835043188113336686862208138949371769405192366143419677101626924704986724349920114137516904255967638782860534420308 | CO_1003358693591226552284229 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C8H21NO2Si | C8H21NO2Si | A21B8C2DE | [
14,
8,
8,
7,
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
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.24242424242424243,
0.6363636363636364,
0.030303030303030304,
0.06060606060606061,
0.030303030303030304
]
| 5 | 33 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.12574427616561926,
-0.102927811545906,
0.7946048279082725
],
[
-1.1537397836337149,
-0.8844370701540575,
0.051201251096975695
],
[
0.3682695328610945,
1.3166939765239494,
-0.10274636128867116
],
[
-2.4369444160387737,
0.4980463996129202,
-1.4980377352409577
],
[
1.6074144858113297,
-1.2687694548236026,
0.6755556228979628
],
[
2.0116722525131085,
-1.6641282450730372,
-0.7608628472799832
],
[
-0.25887985404835284,
0.34113879157938104,
2.592198280286639
],
[
-2.4221760428032573,
-0.19360148249782808,
-0.22791529387584802
],
[
3.2215348485405952,
-2.6097820523504462,
-0.8055643037805083
],
[
1.3443619218143839,
2.301703828724922,
0.2883020629473931
],
[
-3.523862214513512,
-1.24739658179599,
-0.1687315128957308
],
[
1.353369860648772,
3.430569531100819,
-0.7366107144286361
],
[
2.469323469592031,
-0.802010605276598,
1.1933053544206345
],
[
1.3698247118001545,
-2.178749756385174,
1.2609211740734718
],
[
1.1509389286885408,
-2.1437836554260876,
-1.2586249838788577
],
[
2.236054099561444,
-0.7536768456433067,
-1.3447109217110007
],
[
-1.091943947347795,
1.0597681475027787,
2.665347552963717
],
[
-0.5380815832028962,
-0.5608621946447739,
3.161694348230634
],
[
0.6149773273652539,
0.791438285842218,
3.0933883669241147
],
[
-2.5899410078173974,
0.565750130042238,
0.5568897452379881
],
[
4.106688764246347,
-2.1424585484273053,
-0.3422550441757678
],
[
3.010787394893755,
-3.5435139824552166,
-0.2581395550564095
],
[
3.4831455954583106,
-2.876470520436252,
-1.8429092278798842
],
[
1.1008461435244414,
2.7056450259820486,
1.2886736408343051
],
[
2.349394914684628,
1.8413394857648957,
0.3449544103854912
],
[
-3.340900305377844,
-2.0196198866791453,
-0.9331334131386091
],
[
-4.501593078366127,
-0.7817849526636544,
-0.3590469142094901
],
[
-3.5340102502286688,
-1.7356270491509134,
0.8156061739470213
],
[
1.602847325773489,
3.041568494167433,
-1.7354234662145052
],
[
0.36588828412744756,
3.9148265886546065,
-0.7857473753331106
],
[
2.101562605299814,
4.1907033286993665,
-0.45954392531779215
],
[
-1.648836890013304,
1.1572291194555033,
-1.5263770819655962
],
[
-2.2764021764047966,
-0.18132325537523228,
-2.253654847310968
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8769483547088501697910407562257760876873769904398719563237590244330127117686704194677197125320785954977136684535226469139568772237113164768837159661209773 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -173.272057 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:27:12 | 10319541935854995996819891217858084578143802317651123936224781709174875733805126085204825812538215940955325641032744811389099246600880702883022912962940536 | PO_1031954193585499599681989 | {"nuclear-gradients": [[-4.612485238808882e-05, -0.00019439010249578165, -9.331653956075054e-05], [-0.0001511457492835388, 0.0007964826287586799, -0.00016032023134656716], [-0.00023195630398527384, 6.790995732484195e-05, -0.0002206633602528871], [-8.31112921984894e-05, -3.566289941531212e-05, -6.121099391786861e-05], [1.9525749792324433e-05, -0.00010211962466876184, -8.084415796701928e-05], [8.381516464706747e-06, 7.532198334176769e-05, 8.381630759778866e-05], [-0.000280470600586434, -6.392388883025568e-05, 1.478545111274291e-05], [0.00028464220480812715, -0.0005223104810773893, 0.00028042883772380644], [5.8006530486309055e-05, -1.538483945098937e-05, -5.8472962900857124e-05], [0.00011306648965909358, 0.000145781166209831, 7.558642253789559e-05], [-9.684899229747306e-05, -0.00017309496829747084, 0.000302837963287433], [-0.00021584454838721495, -0.00012691066709490123, -0.0001584948398302046], [0.00010648093306027433, -0.00011823588520468587, 5.685165476528693e-05], [4.2343214878450825e-05, 8.227741631189957e-05, -9.380898878952432e-06], [3.1088560000322804e-05, 3.4303956029550684e-05, 5.299888393867074e-05], [-4.881883699007683e-05, -7.747674721010153e-05, 2.7036472234117824e-05], [0.00013746208719573705, -9.467065219877063e-06, -4.9362001774610785e-05], [3.9006979927741205e-05, 7.467644950519885e-05, 6.7523874091526e-05], [8.114526618221234e-05, -5.6563867680411204e-05, 3.7276320201157994e-05], [-3.2549454374905596e-05, 2.6507166771163904e-05, 3.686019709143292e-05], [-7.688165467561321e-05, -3.953589051574156e-06, -9.983479030243938e-06], [-3.175619922213611e-05, 8.783264427867676e-05, 2.0658264870746766e-07], [-4.5500621689632745e-05, 3.3351964129469416e-05, 6.25476504910264e-05], [5.941348337104887e-06, -2.4086319826218063e-05, -5.9198695757946114e-05], [-5.5825237691194426e-05, -1.4160478900253292e-05, -5.015381118536748e-05], [-1.8792292756274557e-05, 0.00011074429944545153, 8.401726685501004e-06], [6.090186343562246e-05, -2.5022231513371288e-05, -4.039011974352732e-05], [2.540081177951091e-05, 0.00011207778633705353, -0.00023345344606479163], [3.8912429461028645e-05, 3.0058548488337366e-05, 0.00015367160235798174], [0.00012106885612740703, -5.4641378091201706e-05, 7.93941328113423e-05], [3.240742458808236e-06, -5.1663423288349355e-05, 4.485309856954982e-05], [0.00019095071360791135, -4.1848797816234474e-05, -3.761558874379329e-05], [4.806033886365336e-05, 3.3591288201218e-05, -6.221605119058054e-05]], "hash": "1197985213939534609786528626748627443788363404579352766880009602886105617485187101473156352811034708265512908534676125001447782235303804874072734286390548", "id": "MD_1197985213939534609786528"} | MD_1197985213939534609786528 | null | [
"87827124"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:02 | 10040176403673739055943872714803388554617937670346743609947493547582745729189251593644539635862897322704341363769357366737942985376292513726322786600417924 | CO_1004017640367373905594387 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C6H18N2O3Si | C6H18N2O3Si | A18B6C3D2E | [
14,
8,
8,
8,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.2,
0.6,
0.06666666666666667,
0.1,
0.03333333333333333
]
| 5 | 30 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.3694882855640678,
0.003875540985229486,
0.04041367276830052
],
[
2.466692043224413,
-0.009053977357029126,
-1.2269953349276936
],
[
1.5971482738103369,
-1.2812483206802114,
1.0871708728977356
],
[
1.6084076214872598,
1.2990589996534798,
1.0738145052844987
],
[
-3.980759532458913,
-0.12550384563663414,
0.36629435310487013
],
[
-5.247981310647436,
0.13719522795279465,
-0.41007810368735603
],
[
-0.31602402155827264,
0.006133913064825449,
-0.8005856178575163
],
[
-1.5214099579154148,
-0.0016617255486582865,
0.16204793602329134
],
[
-2.8594654665808483,
0.005582856722403294,
-0.5868635178881376
],
[
3.8852122554900808,
-0.025731574508391194,
-0.9710670340095219
],
[
1.4673769191927453,
-2.633611925583312,
0.6204174402220294
],
[
1.5185085362085164,
2.6470469847699465,
0.5857302474777658
],
[
-0.3658180364527906,
0.8856977880315591,
-1.4693330980104409
],
[
-0.36368543966663813,
-0.8711163134703597,
-1.4723725142606647
],
[
-1.487666305870235,
-0.8897563969042294,
0.8154099281290115
],
[
-1.4714400301930204,
0.8764512661735283,
0.8320636836934333
],
[
-2.953805556947283,
0.9152794052534522,
-1.2148288171353834
],
[
-2.8956748594861823,
-0.8668735543144019,
-1.2659015333068968
],
[
-3.9229971546254934,
0.7117750813127266,
0.9683712267745486
],
[
4.393480804048107,
-0.030286693974693024,
-1.9455129997525822
],
[
4.180928385288075,
-0.9246073299038554,
-0.4077443091135466
],
[
4.202045762635391,
0.8642113720359297,
-0.40504551954915435
],
[
1.8019232953459245,
-3.293229897904128,
1.4337030681870884
],
[
2.0902609145756896,
-2.823914200086618,
-0.2693676237091632
],
[
0.41920500243343395,
-2.878806498040707,
0.37984108183242205
],
[
1.848801409661052,
3.310858314672472,
1.3974354312048771
],
[
0.48207450653556944,
2.9119530587766134,
0.3165718712203018
],
[
2.1653449922850236,
2.8116670810609716,
-0.2920013589548112
],
[
-5.3510680533276975,
-0.7241401667605923,
-0.9736770757595373
],
[
-5.98242027087542,
0.006355601888453467,
0.3065716116239478
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 5837227131916645725639789371434088482060008047834567259137638883963516599357183752643567116895879644780146795988033645223291417956530270965937531350674938 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -157.941777 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T22:37:27 | 7870358765782720338029718349141173649465664796155949338064952909762978180716681603612030561593913689107335900905888380030537999031079156827400149364149392 | PO_7870358765782720338029718 | {"nuclear-gradients": [[-0.00033260242807602193, -9.609600778707437e-05, -0.0001808549417635011], [4.32039037373427e-06, -6.409822583257083e-05, 0.0003533454329249261], [0.0002951346334539618, -0.0005910750530746839, -0.0003677786942106805], [0.00035212850151883753, 0.0008952613232003671, -0.00012740817815240466], [0.0007380149520781388, -0.0002537112833348031, 0.00120521804235374], [-0.00034475101048738474, 0.00035043626300957167, -0.0013184358211989211], [-0.00028143198561191723, -0.00022951607778557895, -0.00014008098215401247], [-0.0002876303268235511, 2.0014347340826137e-05, -4.325319149728315e-05], [0.00014861016168375067, 0.0007825790718281977, -0.0008596912604390957], [0.0004924972796988853, -2.586584075551572e-05, -2.5905751293035505e-06], [-0.00010768494370698542, -0.00031618300529623127, 0.000156510985762591], [-0.00024607959598843196, 0.0001481389079684028, 0.00020215111038045157], [4.421569822199471e-05, -0.0002568011990021469, 0.00018024864625495364], [-6.369361750988279e-05, 0.000331223878969776, 0.0002614039941887675], [9.97872631002826e-05, 0.00016538287153231533, -0.00019369481993728761], [4.0194673637808704e-05, -0.00010894724795360569, 0.00015399750712631827], [-0.00012325658075333705, -0.0005519361321709796, 0.000266548607015383], [0.00018135997585698053, 2.0033415349865846e-05, 2.535884609633181e-05], [-3.072452677235731e-05, -0.00012275082109583613, 0.00016075814222423423], [-0.00018798693776904234, -7.789057060818303e-06, 0.0003297438861761144], [-0.0001237254475691573, 0.00014966375292572193, -0.00019188989511641208], [-0.00012071204195062325, -0.00014911215041918507, -0.0001809348284983073], [-0.00013822714539048957, 0.00026415796186957373, -0.00029729850694582726], [5.414250208763057e-06, 9.670436663910796e-05, 0.00025310935315643287], [0.00018969014283052996, 7.978991366599925e-05, 1.38497490243282e-05], [-0.00012672826383863526, -0.00024256545687258036, -0.0003076729871337359], [0.00023332175002639883, -8.112865133526971e-05, 4.122879190610852e-05], [2.4422484918373025e-05, -3.8809432828678064e-05, 0.00021929642645195161], [-0.00033313740355408284, -0.00016119655407193664, 0.00021748633469703514], [-7.3990180653939e-07, -5.8038776222311154e-06, 0.00017132882643710476]], "hash": "13381803806059603474093411585752448715002483342319912474323678665061005001615056507648308018506050813705373378670580809937043150667823336855558499862111865", "id": "MD_1338180380605960347409341"} | MD_1338180380605960347409341 | null | [
"87089100"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:01 | 1004381809272100509273135151384328900398012538156362148135304510514803248735040396066864189310601344765776745590650492119795335711074198760040466307211373 | CO_1004381809272100509273135 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C8H17NO2Si | C8H17NO2Si | A17B8C2DE | [
14,
8,
8,
7,
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
]
| [
"C",
"H",
"N",
"O",
"Si"
]
| [
0.27586206896551724,
0.5862068965517241,
0.034482758620689655,
0.06896551724137931,
0.034482758620689655
]
| 5 | 29 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
1.660026245464096,
-1.0084000122296626,
-0.19000144943864988
],
[
-0.03262762698282835,
-1.156398397773579,
-0.032410759524253124
],
[
-2.0372875633675287,
1.5610286947887855,
-1.4986866485896084
],
[
-2.5569821582293604,
0.2721021798945613,
0.4495883912455194
],
[
2.26278044279558,
0.6634819396181335,
0.494349643401582
],
[
1.8249521687930461,
1.9239184594247773,
-0.2828977319342316
],
[
2.5222886394086705,
-2.4011020909955825,
0.7643678236372171
],
[
1.950628251407455,
-1.1640323743892702,
-2.043863582067092
],
[
-0.6740503637359324,
-1.1445631735074566,
1.2426809064638336
],
[
2.30479092580822,
3.230514768847688,
0.3697835171483511
],
[
-2.1846243219338164,
-0.9994341260073892,
1.0410319442290346
],
[
-2.2323079389731064,
0.8559974961533936,
-0.563829702664045
],
[
3.370017693279358,
0.6212631908517374,
0.5390180045030878
],
[
1.938042254837836,
0.7491370305745646,
1.5504878132476498
],
[
2.2165637922006836,
1.8737387252419422,
-1.3146623547715317
],
[
0.7257571109694507,
1.9486948854422617,
-0.37631183177885796
],
[
2.3649158642729784,
-2.3155143229475117,
1.8527389727290413
],
[
2.159767785543305,
-3.392149823309157,
0.4435541427368455
],
[
3.61139644507147,
-2.369213752560304,
0.5884119802517962
],
[
1.3483996264679954,
-0.4293458256771175,
-2.602287485048719
],
[
3.0120562021880453,
-0.9933145631999138,
-2.291745645404211
],
[
1.6767582936383596,
-2.169501702433027,
-2.403687369276079
],
[
-0.49774518896978925,
-2.094661918823766,
1.7843539001845343
],
[
-0.3158092413587828,
-0.30911544510283784,
1.8728825549573287
],
[
1.890895206972536,
3.339693199764965,
1.3860668396904077
],
[
3.4044742139121453,
3.2514004459706958,
0.4516150408915742
],
[
1.990901538831645,
4.108188584626295,
-0.21845109928870635
],
[
-2.685996175363188,
-1.0720021535701147,
2.019007045117362
],
[
-2.5503426225631936,
-1.8212122419665915,
0.401715232367648
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 9626096282902935997265556266965919770100998676304691774819729105196155551733635052144994087997739244991717391240381006332418243016751237074161191973427685 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -157.696243 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:14:48 | 2249815123296082555352488239712747015798190604574129512532162481614355491404934044660846516199932655876607622687047860721747752007895636800493595162922326 | PO_2249815123296082555352488 | {"nuclear-gradients": [[-0.00031634365919498063, 9.272243272957628e-05, -0.00035031182688715116], [2.6444832707782027e-05, -0.0005437033016121955, -8.155570052908238e-05], [-0.0006647514377413102, 0.0002311533340467577, -4.186422373908065e-05], [-0.00014210435280077375, 1.1886422935462586e-05, -0.0003344411946945506], [0.0003648047016644426, 0.00023677078856122042, 5.947668661865569e-05], [1.6490064064795186e-05, -0.00013519068288067417, -6.012356078403968e-05], [0.0001273889419023881, -0.00011196121198045174, 0.00011014373871368482], [-0.0002571946756408425, -1.2421443410244084e-05, 0.00020021404823767155], [0.0005065650248326899, 8.571132776501571e-05, 0.0003921837288469212], [-7.176379801849585e-05, -2.30221425030489e-07, 9.75789036401314e-05], [-0.000550759822829239, -7.504022306521621e-05, -0.0001833919836363504], [0.0006923786218175366, -0.00043608554956640623, 0.0003793134286190654], [1.1477142739748117e-05, -7.190803289116449e-05, 7.783142483963363e-05], [-0.00010844505332039778, 4.621325364889054e-05, -2.5473602904667453e-05], [5.230849872365309e-05, 9.048095326921323e-05, 3.936179075156673e-05], [4.778661801752195e-05, -1.0810085342951164e-05, -6.165525284222122e-05], [-9.595206539645056e-06, 2.1255501518212595e-05, -1.5447997638978986e-05], [-1.4358938261485203e-05, 2.3242651909377438e-05, -2.06534434173671e-05], [-3.177075731133344e-05, 0.0001201341496388948, 1.499430086048764e-05], [9.460950841447591e-06, -4.619842894355235e-05, -4.2080999372354386e-05], [4.1233204846447954e-05, 3.4524049923624666e-05, 6.90046644766306e-05], [0.00010828553622235489, -3.890378054648933e-05, -3.8492291309044666e-05], [-0.00017735788954959715, -1.1796664992565772e-05, -0.00012745120563553133], [0.00011211816233708223, 1.86774727208225e-05, -5.4071160383652544e-05], [-3.236477918949026e-06, 2.30911587393829e-05, -1.0358167877584086e-05], [4.5600482901397726e-05, 8.842924732727493e-06, 2.8655825858683814e-05], [2.7734300067051002e-05, 8.381767072046925e-07, -2.0513519252410517e-05], [0.00013546485486807438, 0.0001670623036247263, 6.848651055625044e-05], [2.2140130572636404e-05, 0.0002816427241858317, -6.935892111531587e-05]], "hash": "2958143636733116325529946022079728828862512941105332995154911481147044872261045623037850427865319306302892964632367855424542982875919136435171309492273508", "id": "MD_2958143636733116325529946"} | MD_2958143636733116325529946 | null | [
"87125720"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:56 | 1004577431826423073277184632717229200587563699407292545858059799763997913941190111431478110497551530549195620291629887257576789909621619310840040524425032 | CO_1004577431826423073277184 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C9H20O2Si | C9H20O2Si | A20B9C2D | [
14,
8,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.28125,
0.625,
0.0625,
0.03125
]
| 4 | 32 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.4834204669224239,
-0.5719921027822789,
-0.37356369698241715
],
[
0.2528312040183569,
1.048345639753161,
-0.7687574063077162
],
[
1.9086002893742213,
-0.7950568271549728,
0.49999444815550226
],
[
-0.8513249557857285,
-1.241278628294118,
0.7987751846127742
],
[
0.5205132508594473,
-1.4425705548936896,
-2.042878268228925
],
[
-2.245264521486853,
-1.1203787472191562,
0.2435462362870995
],
[
0.10866859969250918,
2.061307012562244,
0.25044851734169693
],
[
3.1851664630046272,
-0.41827659551137863,
-0.06409288884458277
],
[
0.09366310869311911,
3.434142509391843,
-0.4144021939618181
],
[
4.277863721664504,
-0.6389188779657472,
0.9766265464997643
],
[
-3.220266444194621,
-0.34309563906620233,
0.7373163353666704
],
[
-4.591849294874615,
-0.1917953064472592,
0.14038465432322042
],
[
-0.7723004432237084,
-0.7223163107510533,
1.7714144692557108
],
[
-0.6059217958957815,
-2.3040974560810263,
0.9974845017910474
],
[
1.3278772791554097,
-1.051990467370493,
-2.683803034618241
],
[
0.6803051372068172,
-2.5263207235467626,
-1.9116515163051255
],
[
-0.42878393697488865,
-1.295479079954974,
-2.583995555287187
],
[
-2.4605999227472095,
-1.7079893968112096,
-0.6600498962191986
],
[
-0.8329150929255337,
1.901423064724757,
0.8082225880775689
],
[
0.9446970972112466,
1.9976663217050192,
0.9722453575560392
],
[
3.395822155199039,
-1.026188517333493,
-0.9647866339762308
],
[
3.163989688446969,
0.6434027765679927,
-0.37469514368128576
],
[
1.032489820100218,
3.606534825373275,
-0.9648061460825849
],
[
-0.7452080012888144,
3.50752740955758,
-1.1241549752571764
],
[
-0.016967486829334744,
4.224393230385412,
0.3463138235251642
],
[
4.0880471309786,
-0.02636458116800377,
1.8724885583775086
],
[
4.315126799441583,
-1.6975199244261925,
1.2789317022422373
],
[
5.258838315337433,
-0.3571406654733395,
0.5602743466602725
],
[
-3.0212883399548893,
0.23919271773220427,
1.6482661051270235
],
[
-4.792549901730473,
0.8597458202648184,
-0.13291484493117797
],
[
-4.706541902148498,
-0.8069701367870209,
-0.7658815493729213
],
[
-5.376536539220926,
-0.4881262958030309,
0.8591947431897017
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12665264068141255064429795321991573461170212450804801050945821071268729667310407862873498667885181709757502492222826455407008472435945733960368580936710010 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -169.638773 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T22:48:22 | 12069656477660143925230157360743344892896363455495499555331049045542727608107443920222781266694497870144786458546425585992500840372452901020321171156033158 | PO_1206965647766014392523015 | {"nuclear-gradients": [[-0.001102951299561638, -0.0014402712623106536, 0.0008411145651953926], [0.0006160624020593745, 0.0005258532451830898, -5.488671034554799e-06], [-0.0002904691523772028, 0.00036544557802140363, 0.0002948475715466664], [0.0021155997329870193, 0.0005839213933969912, -0.0005438876189006913], [2.633686229964392e-05, 0.0009387022459542366, -0.000531945251571539], [-0.0004977893517827693, 0.0007259026629321047, 0.0002018762582137432], [-0.0003516603999285232, -0.00048353306047010475, -0.000815021266749112], [-0.00024326907359979475, -0.0005143376021520691, 0.00038261193209234687], [-0.00031133281589372193, 0.0002564662917254974, -0.0002877987743307693], [0.0001517535854933763, -0.00011998378614345604, 7.829915643237425e-05], [0.00040178103777017456, -0.0007470824143111963, -0.0004805608453320876], [0.00010201458201310832, 0.0002633091210843888, -0.00019881661403741604], [-0.0004038241162299179, -1.831673042278925e-05, 0.0003621278527121379], [-0.00013788917354056745, -0.00048570065913615445, 0.000397013220696364], [0.00011832104181279359, -0.00017837055945879696, -0.0003845768147963215], [4.151598144706396e-05, -0.0003482196539517709, 0.0005117362539627561], [-0.00018228385115068473, -3.210594305306332e-05, -0.0003053883826290727], [-0.00013496651703168833, -0.0002633745560368926, -0.00023994509399574866], [-0.0001752761341597129, 3.3925232870174734e-05, 0.0007076444838120754], [0.00020963257054628281, -8.820247418922419e-05, 0.000219508760977567], [0.00017460695653078145, 4.1637144857193455e-05, -0.000584371887013512], [2.636337734928971e-05, 0.00046490449114745954, -0.0002739429660364321], [0.00033500330061422503, 5.194088916896289e-05, -0.0001403728837382788], [-0.00020034735920197266, 2.5914950981103292e-05, -0.00011577026237722038], [1.5639291070392944e-05, 0.0002348060755341796, 0.00027600841422383807], [-5.269368441644912e-05, 0.000266657085169313, 0.00030686836033050026], [5.7875897328572406e-05, -0.0003858203089020337, 6.872566804345121e-05], [0.00019404270030523588, 9.475399822268243e-05, -0.00015552766283058936], [3.992476088910614e-05, 9.316951939486737e-05, 0.0004924419068146725], [-0.00026791158649196834, 0.00034531568999402417, -6.77683974296172e-05], [2.85321718682936e-05, -0.0001612041087362465, -0.00020100978405954273], [-0.0003023417370181235, -4.6102496363222375e-05, 0.00019136877180861967]], "hash": "4729915791720013172675314665531778100981699682411022284377416857093480770098664112882390480834979666562145999296103318809121248393860849626451069568371180", "id": "MD_4729915791720013172675314"} | MD_4729915791720013172675314 | null | [
"57217467"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:03 | 10050132255925406259865041148523643329499440382376699838756572487642106208224268896017150160227618311180497139068012235392409725774531885047396326689585512 | CO_1005013225592540625986504 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C8H18O3Si | C8H18O3Si | A18B8C3D | [
14,
8,
8,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.26666666666666666,
0.6,
0.1,
0.03333333333333333
]
| 4 | 30 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
2.0700109102029924,
-0.028200148631750913,
-0.0600003162377679
],
[
1.103105814031363,
0.9163048294777788,
0.9373049401609976
],
[
1.010905328079326,
-0.7226038085568514,
-1.1632061307961938
],
[
-2.136511260699852,
1.996110520703475,
0.008200043219161613
],
[
-1.0293054250589084,
-0.11310059610819251,
0.14260075159176172
],
[
-0.1619008533149104,
0.37790199177087486,
1.332907025222014
],
[
-0.24990131713030334,
-1.183206236208783,
-0.6684035228887345
],
[
-2.32311224419931,
-0.7391038955222375,
0.6877036246118831
],
[
-1.398507370975307,
1.0747056643454862,
-0.7675040452081143
],
[
-3.1886168059291125,
-1.263106657332077,
-0.4370023032650762
],
[
2.9643156237269235,
-1.34430708530719,
0.9279048906170805
],
[
3.3395176012670986,
1.0286054213694678,
-0.9405049570270119
],
[
-0.6813035908798546,
1.1597061123489905,
1.8995100115606687
],
[
0.014700077478253136,
-0.441102324874657,
2.0446107763290042
],
[
-0.08840046592364471,
-2.0922110272109666,
-0.072900384228888
],
[
-0.805504245492034,
-1.4838078205600003,
-1.5619082321961615
],
[
-2.8946152563640495,
-0.019900104885526355,
1.2864067801377437
],
[
-2.0815109708152315,
-1.5709082796318266,
1.3619071780702685
],
[
-1.9777104237238932,
0.7873041495665778,
-1.648908690740925
],
[
-0.5051026621949427,
1.5902083813549752,
-1.1350059821644427
],
[
-3.5287185984701934,
-0.48820257312130483,
-1.127205941053533
],
[
-2.7239143566675996,
-2.0741109318125734,
-1.0024052832789756
],
[
-4.099321605891366,
-1.6924089200133066,
-0.0013000068518183045
],
[
3.6281191223707623,
-0.887904679791902,
1.6679087908828847
],
[
2.251811868403429,
-1.9838104558747327,
1.4573076808883194
],
[
3.567918805078868,
-1.9773104216156412,
0.2707014267593962
],
[
3.9467208015933095,
0.42110221946206766,
-1.6182085289326003
],
[
2.8496150191857237,
1.8101095403663947,
-1.528808057738326
],
[
4.008321126264085,
1.5110079639211216,
-0.22140116691736358
],
[
-2.3567124212924604,
2.747114478946204,
-0.5687029974069768
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1670129608640746604049536823272718717890426283085063510129552705418211994528395150708040702572673904094938760601937624779249978952760550507122694899557691 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -159.955784 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T01:17:28 | 11812325742492648610714921312321700906833391336300854200188797187802560827064678509065503154071943759237675914813298328049522602114515958409679648589267296 | PO_1181232574249264861071492 | {"nuclear-gradients": [[-0.002677923025220595, -0.0014641751756514856, -0.0009003311387192476], [-0.008436500967446728, -0.008539005774808766, 0.0014040266371137852], [-0.00965514420195958, -0.0029577847404086534, 0.007078211145517039], [0.014784353327878768, -0.009591105395159023, -0.015971396576244513], [-0.003648052795023412, -0.0006544990907686042, -0.0009410007285555068], [0.0011420062358619648, 0.002298087424981223, -0.00013702763055890009], [-0.0004930724721172525, -0.004554650628494155, 0.0023967160693371386], [-0.00360583059504781, 0.0030750724421209543, 0.0020733434920490873], [-0.014132216633041267, -0.004339225917825859, 0.0034280223824129253], [0.019368729435278557, 0.010142014374291542, -0.003588024754010474], [0.0037602039307996103, 5.427397997727894e-05, -9.456913796578278e-05], [0.007997906045412078, -0.0006486661325631677, 9.052824310557782e-05], [0.0031365507398737652, -0.003786552188880315, 0.001848876841185846], [0.0021851177320227106, 0.007739375879866839, -0.0010774418059644373], [0.0024007633166838083, 0.0035979876460530175, -0.006734948348593658], [0.003872128212464242, 3.598806758474448e-05, 0.002162060921810383], [-0.0005892377490680075, -0.005247959119675245, -0.0004523728457738367], [-0.0032357929647344654, 0.0037311384758759564, -0.003101443736519144], [0.002011135841646386, 0.009271302722138072, 0.0045001727589742925], [-0.009168355382111752, 0.003716973245516543, 0.0018225651705646995], [-0.0004980692339483904, -0.0036025282605121715, 0.0028749378749517536], [-0.0027517915825205556, 0.00187873473055582, 0.0030476159107116502], [0.005208668704390959, 0.002470009340727521, -0.0007146959262060499], [-0.0030833184774309696, -0.0019283541451393408, -0.004006305010678778], [0.0019389111706738515, 0.004359610795460104, -0.0035111969251161745], [-0.002888754626125416, 0.003635508723997305, 0.0029822836432393993], [-0.002658574168681074, 0.003269926560600084, 0.0028710133021261656], [0.0011015205490187033, -0.00411752412768839, 0.0031305548802659034], [-0.0027481009920018616, -0.0017117530218942445, -0.0036443267887925398], [0.0013627406244737397, -0.006132220690277575, 0.003164152080333399]], "hash": "12701945176359833786296453319741273921331896994405792512125667660788402295515571225739872310586660726997601082957776696739314970883859742478659453482304845", "id": "MD_1270194517635983378629645"} | MD_1270194517635983378629645 | null | [
"13086239"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:35:57 | 10051055939358198817939347266137087545830477433579329852725670364755183180105257431079899126460005695224910994620320735870572889170172730884131667694730049 | CO_1005105593935819881793934 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C8H20O2Si | C8H20O2Si | A20B8C2D | [
14,
8,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.25806451612903225,
0.6451612903225806,
0.06451612903225806,
0.03225806451612903
]
| 4 | 31 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0.39974281520520843,
0.48372221103264096,
-0.8931075067641038
],
[
-0.6754790740987447,
-0.596717223143669,
-0.22150369132043132
],
[
0.3808030471066949,
1.915871918848607,
0.005308437136171494
],
[
-2.121818703466055,
-0.4928370970303667,
0.007968371218062402
],
[
2.0834286189659696,
-0.3695161414371855,
-0.82630362240447
],
[
-2.5493820981913937,
-1.921988505044894,
0.38580199319568104
],
[
-2.4005100798342283,
0.4713423265037598,
1.1702572801969586
],
[
-2.837406168700078,
-0.04082184602950588,
-1.2742503521009427
],
[
2.587446919244229,
-0.7188716847680364,
0.5903494105994231
],
[
3.972030477438627,
-1.3834104762395198,
0.585161831020939
],
[
1.058614207289285,
3.0777512998527947,
-0.49079602436398095
],
[
0.049026692683207765,
0.8548794456511087,
-2.3113034327192525
],
[
2.0319680790440335,
-1.2852333918908507,
-1.4464274207230257
],
[
2.8160875934163645,
0.289993985064026,
-1.3337870791180193
],
[
-2.0041529050628824,
-2.2524030179969086,
1.282879927243676
],
[
-3.6296258829903802,
-1.9622144500536827,
0.5957003375405715
],
[
-2.323179082018122,
-2.6168259169509875,
-0.4371955098133627
],
[
-1.8625511203243825,
0.1404131777044712,
2.0721642603734245
],
[
-2.0666653682449745,
1.4907206880832369,
0.9320847812474812
],
[
-3.4799115507442226,
0.48965601687395865,
1.3882741089436255
],
[
-2.615770671367702,
-0.7343788080535208,
-2.1007433662962067
],
[
-3.926747939677677,
-0.02437698396603793,
-1.112519456145533
],
[
-2.5221367008075792,
0.9707288838186143,
-1.5724391003903724
],
[
2.6212381518813905,
0.19770129701149367,
1.2051969410125714
],
[
1.859229095767201,
-1.3894353120733522,
1.077658907560724
],
[
4.72510929913225,
-0.7225714229560529,
0.12475319473375214
],
[
4.307118800989009,
-1.6180435373581938,
1.6087804313120007
],
[
3.9549766418468475,
-2.3229049487913778,
0.009314938360640911
],
[
0.781183678310728,
3.925802944177958,
0.15181578044457258
],
[
2.1554067547599507,
2.957602489911168,
-0.45294672630369937
],
[
0.76713456391779,
3.3126647449308066,
-1.529962453091548
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3373308508222280364218863839582927357977329781711370552546005024539763287373965554925419934285373573357259509232076328080004826467380365390362935562096681 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -161.194191 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:21:24 | 3717333302233806663241773930491692304025490420198090877283517540689556894645956853302659302487589744872407702092180794113247091158993116778960015882528723 | PO_3717333302233806663241773 | {"nuclear-gradients": [[0.0007771360615657004, 0.00012540733746331794, 0.00022211619074196716], [0.00039376353838469565, -0.0008024590262262912, -0.001251274710913626], [0.0004104253297987424, 0.001036373188696783, -0.00024391745025362276], [-0.0008331086038361911, 0.0017546191318034612, 0.0009894367121979879], [0.00024341774276931096, -0.000787602536255276, 0.0004889229516454133], [0.00048555117709782943, -0.0008886740533060721, 0.00026132939123104764], [-0.0015783614828063818, 0.00032939249119312434, -0.0003797342995283641], [-0.001079279590342388, 0.0004366463634267834, -1.4102997640557217e-05], [0.00014160814839345187, 6.594061075113613e-05, -0.0001633111159399491], [-0.00010620677353401247, -9.59501010447123e-05, 0.00010075299805500577], [-0.0002977507768960766, 2.235566279058713e-05, 0.0004494099911732491], [-0.00019523570695345464, 0.0003719686359226597, -0.00032011798366885364], [0.00038097283679005347, 0.0001284578315768603, -7.876476978281508e-06], [8.661380629655266e-05, -9.20968427585266e-05, -0.00011124069134254132], [-0.00013338357935504695, 5.855378732106413e-05, 8.680446066864744e-05], [1.742958488803931e-05, -4.9373247434075815e-05, 2.6682180454936312e-05], [-0.00014301712150837495, 0.00011911277633395314, 5.860151945360541e-05], [0.0003499975666022117, 9.923157540962735e-05, -4.9841050981966864e-05], [0.00014879603479850764, -0.0005384542881269838, 0.0006104797803992853], [0.0003180016729696234, -0.0003094387733197309, -0.0005746488976625469], [0.00015826108843251704, -0.00026703896414201036, 9.135638344922044e-05], [0.0004248549169151772, 1.6548224652576806e-05, 0.00018420488693268267], [0.00015169712145777923, -0.0006613823650274106, -5.617178194355617e-05], [-0.00019050260518513229, -0.00011523448010859881, -0.00011195859872693445], [7.789720618394725e-05, 0.00017108254928897512, -8.829562799693421e-05], [-0.00018740264198436224, -6.847844332242795e-05, -2.856185317855144e-05], [-5.62233939040853e-05, 5.359436074967367e-05, -0.00014577781464215564], [-4.54820106395345e-05, 0.00022254906714986455, 6.239103750116165e-05], [0.0001921723107783544, -0.00041440795767130195, -6.619431983017767e-05], [-4.380458373258205e-05, 8.773349047129724e-05, -0.0002047144868888161], [0.00013116272655512977, -8.976006258326855e-06, 0.00018525167421322607]], "hash": "6335619654240625984683926883658804641790250204838541425897431706383306952439416068635033420553885051585615545668837117276556659011367809482370720313041423", "id": "MD_6335619654240625984683926"} | MD_6335619654240625984683926 | null | [
"153878638"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:00 | 10052603294823203252453975021539450362806770654712743202296416633706213919712481759743901335321018590444776135527782405245934637461625221970874958192763747 | CO_1005260329482320325245397 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C9H22OSi | C9H22OSi | A22B9CD | [
14,
8,
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
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.2727272727272727,
0.6666666666666666,
0.030303030303030304,
0.030303030303030304
]
| 4 | 33 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
2.7197160210444613,
0.4274038645192912,
-0.004709594122426817
],
[
0.08038558853163227,
0.011595557916828949,
-0.0036802273558295116
],
[
1.246360836788638,
-0.87553356150212,
-0.009890606042251638
],
[
1.3097907187847337,
-1.7448277674559687,
-1.279666442096992
],
[
1.3084888791830769,
-1.7559161891570303,
1.2523370225766983
],
[
2.6690079789894656,
1.5039401260906826,
-1.5655723007073583
],
[
2.6617793113076593,
1.5000326474199284,
1.5585369461465066
],
[
-1.2172719016650426,
-0.6235533987952867,
-0.0017041671718079666
],
[
-2.2776099041818876,
0.480590374981622,
0.0024208473832804727
],
[
-3.712299900213226,
-0.07249690013155022,
0.008634507941274853
],
[
-4.782350671447778,
1.0338599592245474,
0.02062303767715494
],
[
3.996007531741343,
-0.3771389419468019,
-0.0029439594778403297
],
[
1.154709117193662,
-1.1346283823491712,
-2.1852712859396086
],
[
2.298914599283589,
-2.2300880551772875,
-1.354226492432736
],
[
0.5536867437393488,
-2.553614647764906,
-1.2656650269337761
],
[
1.161186334224183,
-1.151942540121293,
2.163268279146149
],
[
0.5455392713086362,
-2.5582284384491576,
1.2338500042767944
],
[
2.2934977297134393,
-2.2504947126617982,
1.3189678643271614
],
[
1.7107586555441714,
2.0493320833399755,
-1.6272683431093062
],
[
3.487410541913325,
2.247068247755991,
-1.5599177250193152
],
[
2.776077538265307,
0.8988152471815599,
-2.4828585746495015
],
[
1.7034927485439038,
2.045670349082169,
1.616846289164431
],
[
2.763623509727404,
0.8922610619554405,
2.474715801251358
],
[
3.4806641798970754,
2.2426510701872533,
1.5591591566806569
],
[
-1.3437929929197945,
-1.2663770976331492,
0.8936186496101406
],
[
-1.3468121200987897,
-1.26428141851448,
-0.8978908811041952
],
[
-2.124555535286304,
1.118961437321779,
-0.8895119765120987
],
[
-2.117019969145654,
1.120925745508447,
0.8916684561927269
],
[
-3.8509120652653177,
-0.7270654032709832,
0.8926418366193931
],
[
-3.8620587828252204,
-0.7174192971287138,
-0.8808472606211065
],
[
-4.690840835164717,
1.6841250491610285,
-0.8674835469493002
],
[
-5.800245683254964,
0.6072912486582868,
0.023077012814307313
],
[
-4.681837417298849,
1.674083920352795,
0.9149424148775526
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3536125649248769594902221239971159883255074669949328220686705409577953081118950909801757227767266663221833625668524193329808353625339737340121261571739942 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -168.89045 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-16T22:21:55 | 4263285657918517160269452459260002338482896974319548399130225615245314624973285633496505800707471083243301082237914997222980630488850801708226858453916686 | PO_4263285657918517160269452 | {"nuclear-gradients": [[0.0022162214225057856, 0.003475842150739121, -2.5122584305313817e-05], [0.0037817573099107014, 0.0010163058147647879, 0.00018115196217716165], [-0.004040238840527891, -0.004404547332765423, -0.00032374759468978043], [0.0004021410823022818, 0.0007632641744514152, 0.000513025227676465], [0.00016244245547888334, 0.0009039791238317165, -0.0003285985391679799], [0.0004030951639128873, -0.0009399660561719709, 0.0013011527396772054], [0.0004002468229256085, -0.000907514759767563, -0.001327249528195145], [-0.0010812264314986, 0.001350891475723786, -0.00010901832216189874], [-0.0002741025510222734, -0.00035240456182297395, 0.0001406548028602813], [0.0004310972952031693, 0.0008749086478679316, 0.00011945527258029716], [-0.00031723279713021354, -0.00021549187975158368, 5.618597820194135e-05], [-0.000138707871477067, -0.00017722049478107097, 6.975448020878323e-06], [0.00011669350873742782, 0.0008122927641000787, -0.0008619585548982626], [0.00080583913314255, -0.00014905582321169894, 0.00026108888331032303], [-0.0008067980084392065, -0.0013964358342587098, 0.00010994999326194426], [0.00011625574577576146, 0.000831997040853311, 0.0007879351152650408], [-0.0008780203679883457, -0.00141374951740791, -0.0001355154791486862], [0.0007608222303253203, -0.00021694664288653592, -0.00028499187141829783], [-0.0010967642298422874, 0.00057388898902329, -2.2639558751350975e-05], [0.0009457201861608901, 0.0010634832067180943, -0.0004463450294801485], [7.999252206950724e-05, -0.0004581883844417857, -0.001127543189739023], [-0.0010929224652128533, 0.0005746203090254952, 3.0200755349139697e-05], [6.324892238696747e-05, -0.00048561592078048057, 0.0011437210552591422], [0.0009452628615589289, 0.0010709635903685003, 0.0004540875842496646], [-0.0005365725296685246, -0.0013361759565737727, 0.0010994119057881817], [-0.00043855612737962377, -0.0012751720535503206, -0.001011207820436643], [0.00024408896815565607, 0.00045276115691179187, -0.0012746876204140407], [0.00021308544320782828, 0.0006045384309593712, 0.00124019689181375], [-5.710909081589275e-05, -0.0010878579055363638, 0.0009937149086305542], [-0.00013491474465415255, -0.0010501408214570575, -0.0011134657640571475], [-2.1152187950103625e-05, 0.0008493660301972257, -0.0008546236196815774], [-0.001170602405691467, -0.00017639423315005007, -1.722015964699934e-05], [-3.0904244616541853e-06, 0.0008237752727793549, 0.0008250267120703241]], "hash": "3815223385584830745645228452753442252093216517891579936078181958166651430435468643051055322897574253385077067149051021987561808896302563815674741700315629", "id": "MD_3815223385584830745645228"} | MD_3815223385584830745645228 | null | [
"123354284"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:01 | 10052995220933802841389767387946403213398534741517128096678349548436171777831767283413183359994099816997665785047061644640760950516507781661665668901852493 | CO_1005299522093380284138976 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
C7H16O2Si | C7H16O2Si | A16B7C2D | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O",
"Si"
]
| [
0.2692307692307692,
0.6153846153846154,
0.07692307692307693,
0.038461538461538464
]
| 4 | 26 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.1137530427315983,
-0.26556405067554867,
-0.636851834283191
],
[
-0.6514865619246891,
-0.29010115263651454,
0.20984118296432566
],
[
2.28348711182006,
-0.11241555766173465,
-0.21457769156300724
],
[
0.25677835910385727,
-1.3920606810138791,
0.047939937452091116
],
[
1.6120359129231232,
-1.0391191015680052,
0.64168261040662
],
[
-3.245147142996959,
-1.686170558729598,
-0.10152245719257758
],
[
-2.8880481469269017,
1.4150499606335956,
-0.285379000135331
],
[
3.5457741981798145,
0.28956466811867376,
0.3378848059516069
],
[
4.2038890493393195,
1.275676862862515,
-0.6175388793178974
],
[
-3.139045433655666,
1.8890017394649028,
0.9461150475337754
],
[
-1.8493525579500625,
-0.39462489347297564,
-2.112680369334607
],
[
-0.12599195237799476,
-2.288754406938637,
0.5710878245941201
],
[
0.3921941443296696,
-1.6408872694298666,
-1.0219454595154849
],
[
2.209289688301385,
-1.969764547625018,
0.7471015357111983
],
[
1.4638540418700834,
-0.6040278813133373,
1.6506971966349018
],
[
-3.4753536767293345,
-1.632182774716302,
0.9754784872413359
],
[
-4.1985869811400605,
-1.6385278057657124,
-0.6544114303002677
],
[
-2.785979589881466,
-2.6669949585991,
-0.30945053035621056
],
[
3.388699683503584,
0.7575010324889648,
1.331257423200761
],
[
4.193185004524987,
-0.6007826759617758,
0.48406104610854006
],
[
-3.1527039993225228,
2.051841599353368,
-1.1415547286590024
],
[
4.371225247575134,
0.8090519302360761,
-1.6003750950349451
],
[
3.563825655477856,
2.16059349605726,
-0.7552356872058701
],
[
5.174852901943792,
1.602795539255483,
-0.2142892922789537
],
[
-3.583460906662389,
2.8767334662256543,
1.1091008643761016
],
[
-2.9030675817727007,
1.3161586502323217,
1.8482710006481704
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11633565320783434015006464555178258700217614459149712726778140687911977334618253655224353120844207971803480313236547877261331430302266294904615426716172724 | 1 | ADF | DFT-revPBE | null | [] | null | [] | null | null | null | -135.724972 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2025-04-17T22:48:22 | 3036850746493396465558134227628910143658719514116440496974543875956730962228923885082262319842845042075624845835338726017836177092029874799622283224243981 | PO_3036850746493396465558134 | {"nuclear-gradients": [[0.00024403472677370636, -0.0001257111495371228, -0.0003230026710071468], [7.748217882219391e-05, 0.00032618635726831347, -0.00011327870592015772], [-1.283898234285006e-06, -6.755671358878279e-05, -0.00017853554226878547], [-4.314757554887663e-05, -0.0003157979633076509, 0.00010983665545510187], [2.2259492204253468e-05, -8.438144198334984e-05, 0.000337917313131281], [-0.0001129931662709692, -0.00020383681290385455, 0.0003156451275388327], [0.00021257015237412943, 0.000530363569120544, -0.00019989839596284918], [-1.3630841581512215e-05, 0.00017599859266396819, 0.00018824487405725635], [8.560524066618157e-05, -7.451602857959089e-05, -5.013384902353358e-05], [7.705871671029901e-05, -9.448441444957257e-05, 0.00014346995470266744], [-0.00013876181194994686, -1.4317548776462469e-06, -3.841181848956668e-05], [0.00014103504884153254, 1.808661467911001e-05, -8.886769854516179e-05], [-8.577725937568758e-06, 2.9567785668523184e-05, -0.00014616180464901591], [-0.00012043219349911131, 5.1507325206584155e-05, 8.833999981495495e-06], [-5.4788317150474575e-05, 4.942552575244599e-06, 5.698982860363558e-05], [-2.359724848652677e-05, -5.7879233561252254e-05, 3.7359209818014755e-05], [5.989013061497159e-05, 7.500192892950588e-05, -1.4574012368268088e-06], [5.045800366333249e-05, 5.7340766673428014e-05, -9.42311371640584e-07], [2.4116282969987405e-05, -3.924020682927163e-05, -8.171495545826928e-05], [-2.469096005573178e-05, -3.296042628512299e-05, -6.0204508823377626e-05], [-7.88002580873476e-05, -0.00015255702646947553, 6.204890005522084e-05], [2.4222618073435578e-05, 3.405973518257072e-05, -2.7715996770966044e-05], [-4.48154743987317e-05, 4.538971833802296e-05, -2.3913260250156033e-06], [-1.5080136668860065e-05, -7.117636500144132e-06, -6.352825875940074e-06], [7.130355751230118e-05, 0.00011143411727015296, 5.1956379265461906e-05], [-0.00040943654135638203, -0.00020240825470313096, 6.76756881928504e-06]], "hash": "4070843838652743743470873870642171707372274303672832041608998163116640644202918177347476258866069981646505540507215615325763266928091214273140436942383766", "id": "MD_4070843838652743743470873"} | MD_4070843838652743743470873 | null | [
"101533493"
]
| [
"DS_0x8ozlt9g3y5_0"
]
| 2023-12-02T02:36:02 | 10053323081462959740566724098047713553747271253117181283482122076254486662970986710170412994216084811155737007660996290394192085085334267738981554966461990 | CO_1005332308146295974056672 | GFN-xTB_JCIM_2021 | [
"Leonid Komissarov",
"Toon Verstraelen"
]
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. | [
"C",
"H",
"O",
"Si",
"N",
"F",
"Cl",
"S",
"P",
"Br"
]
| 10 | 157,353 | 157,367 | 4,022,149 | 0 | 157,353 | 0 | 157,353 | 0 | 157,353 | -136.260577 | 868.707035 | 0 | 2023-12-01T21:44:59 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2681457101663812,
0.5857761609527643,
0.07322031083383534,
0.04315081315983073,
0.022605080020655626,
0.0023273628102787837,
0.002337804989322872,
0.0019176315944536117,
0.0004547320350389804,
0.00006439343743854343
]
| GPL-3.0 | {'source-publication': 'https://doi.org/10.1021/acs.jcim.1c01170', 'source-data': 'https://doi.org/10.24435/materialscloud:14-4m', 'other': None} | 10.60732/029be1b1 | 5871086393256752573198290071297157679225986874524052677810187432262789540457291145831806574302579901586867114350962920502877491570901567883497577260084552 | DS_0x8ozlt9g3y5_0 | GFN-xTB_JCIM_2021__Komissarov-Verstraelen__DS_0x8ozlt9g3y5_0 |
End of preview. Expand
in Data Studio
Cite this dataset
Komissarov, L., and Verstraelen, T. GFN-xTB JCIM 2021. ColabFit, 2023. https://doi.org/10.60732/029be1b1
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_0x8ozlt9g3y5_0
Dataset Name
GFN-xTB JCIM 2021
Description
10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Leonid Komissarov, Toon Verstraelen
Publication
https://doi.org/10.1021/acs.jcim.1c01170
Original data link
https://doi.org/10.24435/materialscloud:14-4m
License
GPL-3.0
Number of unique molecular configurations
157367
Number of atoms
4022149
Elements included
C, H, O, Si, N, F, Cl, S, P, Br
Properties included
energy, atomic forces, cauchy stress
- Downloads last month
- 30