Datasets:

colabfit
/

MD22_AT_AT

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_1002426329115662685235301	10024263291156626852353016083785218153634653175508181579208132266434110555228839708245813089612741234192417851123722092896555479332697239634948493148962234	2025-04-16T20:03:40	DS_eqt5dbhsmm68_0	1	FHI-aims	DFT-PBE+MBE	-50,081.75305	[ [ 1.1743129428592347, 1.0289911578675666, -1.1362089047617834 ], [ -2.1658158329047383, -3.129890927233117, -0.805258400202846 ], [ 0.7751203479919337, 1.287792466356697, 0.5972884943059908 ], [ -1.4929914060143041, -0.869229126277001, 0.017172878970297324...	[]	null	null	null	null	null	null	4.830272	1.672372	null	CO_3595187246041741738926583	3595187246041741738926583696384120517181138320179905195565212840478295390624935218040667163365971683365829785972007728474871313741107413526461681716867493	4120032552111426502087051983258870279532535182374523675774794168364424853125688809308856390888968796688426791109793318917425981881044825048296529217964463	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ -5.96373, -3.12429, -7.04865 ], [ -6.51165, -3.56926, -5.93564 ], [ -7.29102, -4.73164, -5.85455 ], [ -7.44284, -5.31436, -7.02501 ], [ -6.95751, -4.89969, -8.25919 ], [ -6.06105, -3.77908, -8.26676 ], [ -8.2214, ...	[ false, false, false ]	C20H22N14O4	C10H11N7O2	A11B10C7D2	[ "C", "H", "N", "O" ]	[ 0.3333333333333333, 0.36666666666666664, 0.23333333333333334, 0.06666666666666667 ]	[ 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1 ]	60	4	[ 0, 0, 0 ]	[ "md22_AT-AT_12521" ]	null	data/MD/1651/MD_8281391655852507181021651.json	null	null	null	{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
PO_1002451247062044121209521	10024512470620441212095214405256112670641960648441661591508099621097628911014113180041874891420942838368612702204321460882681415997727549921756120453459807	2025-04-16T18:39:28	DS_eqt5dbhsmm68_0	1	FHI-aims	DFT-PBE+MBE	-50,080.677269	[ [ 2.2675697027074806, 0.9775223029479525, 1.0375902596710542 ], [ -2.3575588911219914, -0.5256076305583103, 0.8634400184062719 ], [ 0.23597531147793616, 0.2978836407705791, 1.307609861839268 ], [ -0.0228435161091701, -1.4919810223934205, -3.338615368537842...	[]	null	null	null	null	null	null	4.575882	1.8223	null	CO_4879843960274452765542074	4879843960274452765542074683338527198610295315496753520388211965554823675404372751769057597880836616557722724738385173498986858039230860061923080599583526	6678062072582131072468611876351261166881069164000366618110675505215818200483424936039619181630416842501902092726560301665782566203142987466185493709011835	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ -5.38967, -3.64715, -7.09331 ], [ -6.19837, -3.57033, -6.06845 ], [ -7.51501, -3.93893, -6.08094 ], [ -7.89248, -4.42461, -7.21872 ], [ -7.06303, -4.54496, -8.43353 ], [ -5.73011, -4.08252, -8.29325 ], [ -9.11501, ...	[ false, false, false ]	C20H22N14O4	C10H11N7O2	A11B10C7D2	[ "C", "H", "N", "O" ]	[ 0.3333333333333333, 0.36666666666666664, 0.23333333333333334, 0.06666666666666667 ]	[ 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1 ]	60	4	[ 0, 0, 0 ]	[ "md22_AT-AT_12945" ]	null	data/MD/1651/MD_8281391655852507181021651.json	null	null	null	{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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PO_1002771841762993830773115	10027718417629938307731150240419540363041193954684014472336735315783216793218762655006833285279837237057430925681229737664599337245754280751794451170919450	2025-04-16T15:42:40	DS_eqt5dbhsmm68_0	1	FHI-aims	DFT-PBE+MBE	-50,080.988861	[ [ -0.4400112258689294, -1.519682011965119, -0.009265954993270958 ], [ 0.4399678617650287, 2.6101547963429472, -0.07909092182221396 ], [ -0.2782839330895889, -0.1550934521646277, -1.32894066454797 ], [ -1.2798308168805481, -0.9278140306467025, 4.36641834995...	[]	null	null	null	null	null	null	4.64375	1.823796	null	CO_2482878202694836412258257	2482878202694836412258257211158069576465188437599031513611673491340089033027654287033166809012695257744459925354016413124218325287805070124935540919311187	7105546773678933840590114672060530484578192542909835349050045038135476660970591321783538619422324463078518572017311113862079077888906261502930257754072047	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ -6.8651, -1.6791, -7.55851 ], [ -7.63645, -1.54793, -6.45169 ], [ -8.1201, -2.459, -5.62991 ], [ -7.77847, -3.65613, -6.13879 ], [ -6.93047, -4.05247, -7.12739 ], [ -6.60055, -2.96853, -7.95369 ], [ -8.02056, -...	[ false, false, false ]	C20H22N14O4	C10H11N7O2	A11B10C7D2	[ "C", "H", "N", "O" ]	[ 0.3333333333333333, 0.36666666666666664, 0.23333333333333334, 0.06666666666666667 ]	[ 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1 ]	60	4	[ 0, 0, 0 ]	[ "md22_AT-AT_16589" ]	null	data/MD/1651/MD_8281391655852507181021651.json	null	null	null	{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
PO_1002726530919143498458876	10027265309191434984588764900833367437434065843865320208121518568597324294249167361445556987153149215751330233359099147283527248254006994546879171892544112	2025-04-16T18:16:02	DS_eqt5dbhsmm68_0	1	FHI-aims	DFT-PBE+MBE	-50,081.251585	[ [ -0.4294425264662768, 0.21846922273326666, -0.6501103092673035 ], [ 1.9046381715218552, -0.9787755255506797, -0.6754566279972003 ], [ -2.695998376424561, 0.8095210916162743, -0.4408871807677213 ], [ 1.3887874643411786, -0.361477966422877, -0.5133399255648...	[]	null	null	null	null	null	null	4.937018	1.849972	null	CO_1146642397052187450098326	1146642397052187450098326831968422769758147633559299992116705232714348247881493573717986015482864624308398266276494903931272401828681239012147713916326668	2160500673820537749874250522067150408012903438998514015348896086384901246808492214532854741056402550738500169351910386910925577845822837924287236476599934	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ -6.57038, -0.0879108, -7.77298 ], [ -7.05959, 0.39143, -6.61028 ], [ -8.20462, 0.845661, -6.24106 ], [ -9.03779, 0.82411, -7.30559 ], [ -8.62973, 0.46827, -8.63292 ], [ -7.33029, 0.00916518, -8.9024 ], [ -10.3629, ...	[ false, false, false ]	C20H22N14O4	C10H11N7O2	A11B10C7D2	[ "C", "H", "N", "O" ]	[ 0.3333333333333333, 0.36666666666666664, 0.23333333333333334, 0.06666666666666667 ]	[ 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 7, 6, 7, 7, 1, 1, 1, 1, 1, 7, 6, 7, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1 ]	60	4	[ 0, 0, 0 ]	[ "md22_AT-AT_18716" ]	null	data/MD/1651/MD_8281391655852507181021651.json	null	null	null	{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
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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 AT AT. ColabFit, 2023. https://doi.org/10.60732/3e801453

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Dataset Name

MD22 AT AT

Description

Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}

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

19999

Number of atoms

1199940

Elements included

C, H, N, O

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. 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).