Datasets:

colabfit
/

MD22_double_walled_nanotube

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
PO_1000822857896965984226873	10008228578969659842268733910970373301470672976021650520016994720099565986333994526494419129328741735305335653948021840479777089073484373993978798723885122	2025-04-17T18:26:41	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,230.975136	[ [ -0.49896472512178586, -0.5029932503741509, -0.2042544694746522 ], [ -0.15575432110807272, 0.36457242887722335, 1.4090515100939256 ], [ 1.5270842645009506, -0.6729198279190156, 0.7881859524971823 ], [ 0.2553946244866998, -0.6664585764378271, 1.54348890500...	[]	null	null	null	null	null	null	4.073198	1.469454	null	CO_4966427300804625877373419	4966427300804625877373419554534748421871026692350912047024007882256300798499312814848687766218152159221270070806319572877825566605868673631024263330129955	2743442927223571194302298697613357681253772369227046570776884137374129187004535427909911060611566160343448308538271536757613242370870424630394156038360274	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 4.97345, 4.70427, -0.313798 ], [ 4.23827, 5.8703, -0.354075 ], [ 3.549, 6.33572, 0.883515 ], [ 2.19099, 6.76147, 0.914733 ], [ 1.35374, 6.79581, -0.213586 ], [ 0.115129, 6.13779, -0.195255 ], [ -0.169848, 5.317...	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_1987" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
PO_1000832399588396021217322	10008323995883960212173224200980310884394972479992712724666446717777422701357583252952860608236274287700094119029013093428391602482195218654725617298147861	2025-04-16T16:23:01	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,230.393751	[ [ 0.3157474833724284, 1.309864795242099, 0.7728610781787127 ], [ 0.20991565323887465, -0.9870320509333527, -0.3535514418708876 ], [ -1.3146001553880438, -0.7413353746429816, 0.2822183582364898 ], [ 0.2787522654117153, 0.5702119478304605, -0.387208057472294...	[]	null	null	null	null	null	null	4.347005	1.489629	null	CO_9759831376160186839260744	975983137616018683926074420584759698039149098895113595669408804145047212270830087319900961338930165166362814679539406531242769125049205962661358246913729	8156284358794406188523657897379423277677021476397498033906466532154153473471576000392729418028738456582404999041870236932473053180872941457233955752186496	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 4.84191, 4.67477, -0.315 ], [ 4.18042, 5.91658, -0.286902 ], [ 3.61686, 6.39494, 0.931844 ], [ 2.17192, 6.7116, 0.962985 ], [ 1.30893, 6.74202, -0.261892 ], [ 0.115743, 6.09984, -0.308283 ], [ -0.275366, 5.3558...	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_2001" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
PO_1000905052421479633917195	10009050524214796339171951848358368510298066774863036472970279803545218849607414693569138189589054550401470347193985146319644336661481387110354206241196280	2025-04-16T19:56:42	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,230.663478	[ [ 1.6149269297723823, -0.9251731567191565, -1.3410912864609161 ], [ -0.5692709467758177, 0.755927395605531, -0.8370833160554912 ], [ -1.002712510903807, 1.772130479232813, -0.5336473354214804 ], [ -1.7225783177056049, -0.21660673447073617, -2.4791128107657...	[]	null	null	null	null	null	null	3.659401	1.543647	null	CO_1148259710769157446827495	11482597107691574468274953780569644653843122665827197272104060981342020167354192278577692912514980279105025021991097622573187465926418664571858471711203657	10834309400177583559560711132750709770216961599905559520324405599725573616966139008188891048232542975220257545188817523663256111011554073034770221876494216	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 5.17604, 4.85542, 0.56206 ], [ 4.37273, 5.93057, 0.546276 ], [ 3.60474, 6.25301, 1.67243 ], [ 2.26305, 6.6956, 1.66152 ], [ 1.45365, 6.6217, 0.443899 ], [ 0.25903, 6.03497, 0.440464 ], [ -0.193706, 5.31845, ...	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_2449" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
PO_1001765718153676871725414	10017657181536768717254147525554755533454979092916524726471869841129240256284797318721902352490457429941088584153320531196286042701724785426451178951286282	2025-04-16T21:37:22	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,236.712653	[ [ -0.6964621999266476, 0.5669813220898663, 0.40132177236882005 ], [ 1.3127528445618784, -1.2376852442995616, 0.6431590434120383 ], [ 0.3623946835793356, -0.324200014504732, -0.2642899031198285 ], [ -0.6906340643624078, 0.5872410314322235, 0.143361293854322...	[]	null	null	null	null	null	null	4.306322	1.336906	null	CO_3322513947790296691500705	3322513947790296691500705145887066678783792110504155220986673240367014988327340974275156547606738112572127065897845856478728228612557871459641838128229400	2946854806999738679534760172565427852405937654380474360696948566760201766707565327067295285649911627232910951083315192189529360949829424396008789184555829	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 5.17038, 4.13926, -0.0215671 ], [ 4.59118, 5.41114, -0.0828547 ], [ 4.09674, 5.98706, 1.16103 ], [ 2.83875, 6.61993, 1.16646 ], [ 2.11791, 6.78831, -0.0453103 ], [ 0.80312, 6.33926, -0.10249 ], [ 0.19085, 5.795...	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_761" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
PO_1000574534216976956808585	10005745342169769568085859375502262355127783420989008768502828844654539895825102685550358523562064133695448069878336683434550907542970344099777052574516419	2025-04-16T17:55:53	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,223.823571	[ [ 0.6264942182830405, -0.41396327593792104, -0.4546162560626492 ], [ -0.27545138982280215, 1.0404089264245928, 0.793194506497701 ], [ -1.511633634281169, 0.4266238597127382, -0.4067713393060076 ], [ 2.2827948395869786, -0.3192894633790289, 0.21544024007581...	[]	null	null	null	null	null	null	5.084495	1.689377	null	CO_2279296868394701268487024	2279296868394701268487024738046013105323734527755649403496593658124293905117147400141513390602427002459565401088040077653290783965298020080592441183823820	8410610379618537315980189514917083732354220628188056411217643852118236148957062263441981745936038402599205615737561002147901527398905263554241142551601055	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 4.85409, 4.34604, 0.674577 ], [ 4.46182, 5.63599, 0.683938 ], [ 3.9929, 6.23221, 1.90413 ], [ 2.58456, 6.77473, 1.88786 ], [ 1.88458, 6.75218, 0.639759 ], [ 0.710172, 6.0791, 0.656817 ], [ 0.120146, 5.61044, ...	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_1215" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
PO_1000738755494197400553844	"100073875549419740055384412971852614227001229031421714209109247233243067436229749216017082202779045(...TRUNCATED)	2025-04-16T15:44:05	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,229.563479	[[-1.0057740166391889,-0.5948427588459974,2.5875707710315177],[0.7792486106832701,0.3288035477748190(...TRUNCATED)	[]	null	null	null	null	null	null	3.786621	1.565047	null	CO_1040725191639914727874171	"104072519163991472787417146271599919571477251912304861888101192436215128940773922240812995793295175(...TRUNCATED)	"109466528305578443273605641758942253839217466123727648328457904079978715171927394520659727783649550(...TRUNCATED)	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[5.02018,5.05593,-0.255634],[4.1296,6.08834,-0.152076],[3.50655,6.46681,1.05185],[2.04302,6.66159,0(...TRUNCATED)	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED)	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_2938" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	"{\"basis-set\": \"light\", \"thermostat\": \"Nos\\u00e9-Hoover, effective mass=1700/cm\", \"hash\":(...TRUNCATED)
PO_1000801180025364467587801	"100080118002536446758780118403850930847898083158006074535498056537129059570933269922849315666683974(...TRUNCATED)	2025-04-16T18:21:55	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,234.821502	[[-0.8821299471874275,0.4904696971676596,0.2018052648863467],[0.15682454719233935,0.6125526588789997(...TRUNCATED)	[]	null	null	null	null	null	null	4.139036	1.40351	null	CO_3277677893312302948308553	"327767789331230294830855375529715857762003938062525165017421596906420317575407499097522640836444011(...TRUNCATED)	"106148451202113784670973851134042898022929179985853792302323572205270866908711951873405279826499702(...TRUNCATED)	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[5.02737,4.16945,0.101229],[4.45404,5.40803,0.0656957],[3.81911,5.95495,1.22002],[2.55291,6.59195,1(...TRUNCATED)	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED)	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_1103" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	"{\"basis-set\": \"light\", \"thermostat\": \"Nos\\u00e9-Hoover, effective mass=1700/cm\", \"hash\":(...TRUNCATED)
PO_1002725748322560335270079	"100272574832256033527007917080910728860515211585160264947122319701196731653393364915613786033245439(...TRUNCATED)	2025-04-16T21:21:56	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,230.224708	[[-0.9391233889439773,-0.3787000202869976,-0.25403125706006513],[0.39285579836430723,-0.982617585156(...TRUNCATED)	[]	null	null	null	null	null	null	4.277855	1.495762	null	CO_9967435540430965038017334	"996743554043096503801733407715765755635040500492700099850035331176314117889443418578335649497913385(...TRUNCATED)	"773648829852336126720020041329915818260972060353837155859468607053618251382765607150699759768930037(...TRUNCATED)	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[5.15029,4.7908,-0.217196],[4.33133,5.93047,-0.250379],[3.67894,6.33977,0.974725],[2.27935,6.709,0.(...TRUNCATED)	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED)	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_2333" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	"{\"basis-set\": \"light\", \"thermostat\": \"Nos\\u00e9-Hoover, effective mass=1700/cm\", \"hash\":(...TRUNCATED)
PO_1003066184993169682118714	"100306618499316968211871453949400838341706488418609607679586707813072236358519646678251204754331242(...TRUNCATED)	2025-04-16T20:28:56	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,229.761808	[[-0.5082706618188532,0.23127030620472175,1.2204219945367352],[1.5838652221483873,-0.229712233951573(...TRUNCATED)	[]	null	null	null	null	null	null	4.17739	1.54563	null	CO_4095878430377394014342316	"409587843037739401434231677183356244073740558026737270252393180876830720849052122161341304471037933(...TRUNCATED)	"131760817573584236138968763402947070684214265204727965084983660160345954183181316283476858586438530(...TRUNCATED)	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[5.10878,4.38125,-0.199219],[4.41255,5.56785,-0.203155],[3.89851,6.16162,1.0418],[2.60662,6.67183,0(...TRUNCATED)	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED)	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_1708" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	"{\"basis-set\": \"light\", \"thermostat\": \"Nos\\u00e9-Hoover, effective mass=1700/cm\", \"hash\":(...TRUNCATED)
PO_1003167775019914613005990	"100316777501991461300599045368044658559417535900051732353509000854260817484176323920770321230366538(...TRUNCATED)	2025-04-16T16:08:10	DS_d92bnafzwynr_0	1	FHI-aims	DFT-PBE+MBE	-338,232.479618	[[-0.4254898883957377,1.615278179013977,1.671981081274393],[-0.271126687740796,-1.1589880685407652,0(...TRUNCATED)	[]	null	null	null	null	null	null	4.360127	1.487254	null	CO_7530029194576771982059736	"753002919457677198205973639699212528908126002550679403521111050933669892040694749804087881207933687(...TRUNCATED)	"129507449696529945883796225070937290291325060892985512785379072808690774792350337731529481774650099(...TRUNCATED)	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[4.76123,4.63333,-0.172143],[4.14153,5.87966,-0.125504],[3.555,6.27717,1.16559],[2.07318,6.51579,1.(...TRUNCATED)	[ false, false, false ]	C326H44	C163H22	A163B22	[ "C", "H" ]	[ 0.8810810810810811, 0.11891891891891893 ]	[6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED)	370	2	[ 0, 0, 0 ]	[ "md22_double-walled_nanotube_2698" ]	null	data/MD/2961/MD_7890667458612317251312961.json	null	null	null	"{\"basis-set\": \"light\", \"thermostat\": \"Nos\\u00e9-Hoover, effective mass=1700/cm\", \"hash\":(...TRUNCATED)

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Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 double walled nanotube. ColabFit, 2023. https://doi.org/10.60732/fce214af

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Dataset Name

MD22 double walled nanotube

Description

Dataset containing MD trajectories of the double-walled nanotube supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.

Dataset authors

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller

Publication

https://doi.org/10.1126/sciadv.adf0873

Original data link

http://sgdml.org/

License

CC0-1.0

Number of unique molecular configurations

5032

Number of atoms

1861840

Elements included

C, H

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).