Name: MD22 stachyose
License: CC0-1.0

Dataset

MD22_stachyose

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Name	MD22_stachyose
Extended ID	MD22_stachyose__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_87ojug1k96ef_0
Description	Dataset containing MD trajectories of the tetrasaccharide stachyose 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.
Authors	Stefan Chmiela Valentin Vassilev-Galindo Oliver T. Unke Adil Kabylda Huziel E. Sauceda Alexandre Tkatchenko Klaus-Robert Müller
DOI	10.60732/e2a66d93 https://commons.datacite.org/doi.org/10.60732/e2a66d93 https://doi.datacite.org/dois/10.60732%2Fe2a66d93 https://doi.org/10.60732/e2a66d93 Cite as: Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. "MD22 stachyose." ColabFit, 2023. https://doi.org/10.60732/e2a66d93. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (27.59%) H (48.28%) O (24.14%)
Number of Configurations	27,272
Number of Atoms	2,372,664
Links	http://sgdml.org/ https://doi.org/10.1126/sciadv.adf0873
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1003594005697936455797535 PO_1045536319581073730884559 PO_1053253940674295285095187 PO_1059322550916351098081415 PO_1067032305892075457550844 PO_1094261944789081728434149 PO_1105655845850747483871397 PO_1111051376616618747202587 PO_1122876716435165556174061 PO_1132603527061174703483491 PO_1143814972968043212777322 PO_1149322142616454708637645 PO_1166570911421319360941081 PO_1171317836930652098732341 PO_1181688133236795092089558 PO_1200729560049941585288664 PO_1206514938223630339829127 PO_1213126880864423518194143 PO_1223092115814221317301846 PO_1224776309078198891353036 PO_1230342736423586148898685 PO_1231103525734450290439813 PO_1253438885443336661189926 PO_1270903005025776938520800 PO_1271603994500600126321157 PO_1283070443170328167393059 PO_1294168909322397271189199 PO_1320918580830859259004249 PO_1321764648838978988372165 PO_1323032346695478128025293 PO_1329466186839174835139382 PO_1561386031050964250357083 PO_1629003850383891093007934 PO_1866335051832539500202488 PO_1915661917762889255874153 PO_2004427546834933237694708 PO_2081439639016299311498771 PO_2102072941160008133266663 PO_2105862972079350817089370 PO_2111725750937148256025113 PO_2175662658373623852266159 PO_2249977941285459027997861 PO_2347542805926066225123361 PO_2610890745309883131200285 PO_2838707019925190957718346 PO_3018854228537167843839974 PO_3133011301511733861825404 PO_3197454755906068905139021 PO_3218771300264130226974892 PO_3251544660705100577763741 PO_3263498366435538150392057 PO_3363311295892767827939964 PO_3386993175972720626186752 PO_3605312670978518610203290 PO_3612316373100563040025431 PO_3668632374622322712646100 PO_3830509292657746282885058 PO_3866875558032505878874007 PO_4120424493532783076859446 PO_4165563676914901806143165 PO_4188943600295739593595085 PO_4223278374300397690657510 PO_4370938311778343538357662 PO_4482369146074035617394369 PO_4572664682264539720584652 PO_4685895979930224940743020 PO_4715320225453542818488618 PO_4810217379787474430234199 PO_4813231551143196851637155 PO_4849354236404357550829229 PO_5218199032290030139314366 PO_5285309353294353027859257 PO_5406017372070265177025960 PO_5430010374116043834007373 PO_5483843241449713759122064 PO_5520670317184864383483858 PO_5738098188978874367741976 PO_6192547851006635433594490 PO_6313622659108319083189205 PO_6382433062675512408151097 PO_6430643049689345499905457 PO_6491118938540470629844781 PO_6679204019439642499751798 PO_6925791129872048585601183 PO_6947107439026479560669193 PO_6979619746389071758270597 PO_7096944097232902761056338 PO_7242464598522386582063202 PO_7253711630805613160336532 PO_7362923053074010133373656 PO_7461503130891631057363114 PO_7611722030435545776448283 PO_7616499563497575004298999 PO_7746119570273610205651639 PO_7800169177989797756691742 PO_8085733135023877047173843 PO_8211628559957037778917187 PO_8216651139233378463648315 PO_8298565169050054079636670 PO_8327454238793689609456326 PO_8428066999814929412108634 PO_8460124755588495623917377 PO_8490656266443722865023209 PO_8567111543088152869034985 PO_8642419199787146373245459 PO_8996175495116884660084442 PO_9037430793601935253067507 PO_9058011734942406614574746 PO_9241348984562494848339986 PO_9284265993674821757602866 PO_9314216647795684135670441 PO_9317292469728859217695692 PO_9410069718717338543010264 PO_9635760265578086192190158 PO_9726741249818101313923268 PO_9786858314337649914881860 PO_9830000717580049499899334 PO_9985962338599339963748952
ColabFit ID	DS_87ojug1k96ef_0
Files	colabfitspec.json

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