Name: JARVIS QMOF
License: CC-BY-4.0

Dataset

JARVIS_QMOF

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Name	JARVIS_QMOF
Extended ID	JARVIS_QMOF__Rosen-Iyer-Ray-Yao-Aspuru-Guzik-Gagliardi-Notestein-Snurr__DS_221svb9fxfk7_0
Description	The JARVIS_QMOF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Quantum Metal-Organic Frameworks (QMOF) dataset, comprising quantum-chemical properties for >14,000 experimentally synthesized MOFs. QMOF contains "DFT-ready" data: filtered to remove omitted, overlapping, unbonded or deleted atoms, along with other kinds of problematic structures commented on in the literature. Data were generated via high-throughput DFT workflow, at the PBE-D3(BJ) level of theory using VASP software. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors	Andrew S. Rosen Shaelyn M. Iyer Debmalya Ray Zhenpeng Yao Alán Aspuru-Guzik Laura Gagliardi Justin M. Notestein Randall Q. Snurr
DOI	10.60732/67cd629a https://commons.datacite.org/doi.org/10.60732/67cd629a https://doi.datacite.org/dois/10.60732%2F67cd629a https://doi.org/10.60732/67cd629a Cite as: Rosen, A. S., Iyer, S. M., Ray, D., Yao, Z., Aspuru-Guzik, A., Gagliardi, L., Notestein, J. M., and Snurr, R. Q. "JARVIS QMOF." ColabFit, 2023. https://doi.org/10.60732/67cd629a. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress electronic_band_gap energy
Elements	Ag (0.22%) Al (0.15%) As (0.0%) Au (0.01%) B (0.03%) Ba (0.02%) Be (0.0%) Bi (0.01%) Br (0.27%) C (39.72%) Ca (0.03%) Cd (0.38%) Ce (0.0%) Cl (0.55%) Co (0.15%) Cr (0.0%) Cs (0.01%) Cu (0.54%) Dy (0.03%) Er (0.02%) Eu (0.01%) F (0.57%) Fe (0.04%) Ga (0.01%) Gd (0.04%) Ge (0.0%) H (32.58%) Hf (0.01%) Hg (0.06%) Ho (0.01%) I (0.21%) In (0.01%) Ir (0.0%) K (0.05%) La (0.02%) Li (0.05%) Lu (0.0%) Mg (0.04%) Mn (0.1%) Mo (0.03%) N (7.56%) Na (0.06%) Nb (0.0%) Nd (0.03%) Ni (0.09%) Np (0.0%) O (14.01%) P (0.15%) Pb (0.03%) Pd (0.01%) Pr (0.02%) Pt (0.01%) Pu (0.0%) Rb (0.01%) Re (0.0%) Rh (0.0%) Ru (0.01%) S (0.76%) Sb (0.0%) Sc (0.0%) Se (0.01%) Si (0.01%) Sm (0.03%) Sn (0.02%) Sr (0.02%) Tb (0.04%) Tc (0.0%) Te (0.0%) Th (0.0%) Ti (0.0%) Tl (0.01%) Tm (0.01%) U (0.02%) V (0.02%) W (0.01%) Y (0.01%) Yb (0.01%) Zn (0.95%) Zr (0.07%)
Number of Configurations	20,425
Number of Atoms	2,321,633
Links	https://figshare.com/ndownloader/files/30972640 https://doi.org/10.1016/j.matt.2021.02.015 https://jarvis.nist.gov/
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1010871810549317849700532 PO_1012824308263175652820995 PO_1017936426648069888274107 PO_1018963334784041579247648 PO_1019799072120565519370065 PO_1035369421428677974066932 PO_1036229665713244626817328 PO_1052194075463153496143079 PO_1072017554975600761902159 PO_1072769588294352721213731 PO_1076650194781140421407525 PO_1096966697508955841545705 PO_1169609724302076490642600 PO_1191516774025296982842933 PO_1201760388048027841034220 PO_1202593898125847027763110 PO_1210462667312869152035678 PO_1235542391973297660444647 PO_1250587854076683200751263 PO_1251327328793736334381401 PO_1251400607234391844801310 PO_1272158241470620469720017 PO_1317125790853179149641367 PO_1440584470510122393063468 PO_1557778847834603857365286 PO_1620718215828987194490501 PO_1689057334920958447985376 PO_1701404575082601709695261 PO_1949514502972598936980326 PO_1990595645050129116282376 PO_2224689019155583274320368 PO_2263744669312344438149611 PO_2288928201376380591334645 PO_2406832999149339836727926 PO_2880715986793353057430039 PO_2893291601500919486397952 PO_3001559140128100237421698 PO_3019833156794245473778680 PO_3113506317173929706581684 PO_3610058049260582525423223 PO_3711244136283834690919671 PO_3913612165741213995298674 PO_4090663478753520072106082 PO_4142864156650322903651047 PO_4248187797129320312187094 PO_4356532723266508582334285 PO_4451044303728526795154976 PO_4469611101297159172871247 PO_4536104109113157751601181 PO_4572531743706681899038378 PO_4648917853225568796957636 PO_4703605981490000584524059 PO_4869978708370667210763196 PO_4930911255575065220501332 PO_5371680185525587394056181 PO_5390854908166335738129872 PO_5665587669645315165047792 PO_5751602619757446223892632 PO_5983892676842655904445613 PO_5986711377720593635982767 PO_6051879959873677987195395 PO_6180956252989934796792642 PO_6337503841130176037634031 PO_6643018152715194363967344 PO_6670360822333639982173976 PO_6747520858970518710433135 PO_6833516333064313779362789 PO_6877043893389036738249306 PO_6902366538272575382700317 PO_6939011896885621647798722 PO_7107598593200505147903161 PO_7130117994447481622427602 PO_7443109384796233961878641 PO_7479791050903112658273864 PO_7587856524644128389126574 PO_7890729877678076458748085 PO_7915809314347461783834149 PO_8368338991403556670716576 PO_8447484496710964340686506 PO_8699937704991095696792892 PO_8758515779191197752502854 PO_8967891514665375755630071 PO_9114499770816333288261873 PO_9246525932300972926954032 PO_9348149534389956348288326 PO_9528148606346313237750096 PO_9644225997610271656181254 PO_9821765799684239068751636
ColabFit ID	DS_221svb9fxfk7_0
Files	colabfitspec.json

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