Datasets:

colabfit
/

JARVIS_QMOF

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_1001647735697307822665247	10016477356973078226652474144397529017587164221041413580757452222937160375935430949379222953483498349823005781382235915902668701231140164144349863660364664	2025-04-16T20:35:09	DS_221svb9fxfk7_0	1	VASP 5.4.4	DFT-PBE-D3(BJ)	-644.540792	[]	[]	null	0.353714	unknown	null	null	null	null	null	null	CO_2747612086950681724836945	2747612086950681724836945312873038612666594494096554600183965436849334264211917526177036325244202863818905632072397961764603485799342378050267214150059117	8754096870125193850362716631208893355671006099058021707777225340289357769168197930106223844881889082781316265393775238008812100609244548035705598276455127	[ [ 9.777522117, 0.020067031000000003, -0.5967669950000001 ], [ -3.155216162, 10.129106534, -1.95149456 ], [ 0.032763377, -0.06206663900000001, 10.994661748 ] ]	[ [ 4.27278000000002, 7.838860000000033, 1.859609999999952 ], [ 2.3850999999999876, 2.2504399999999967, 6.587630000000016 ], [ 5.382949999999995, 6.675599999999976, -0.02100000000002146 ], [ 1.2729499999999845, 3.4128600000000153, 8.466939999999994 ], [ ...	[ true, true, true ]	C44H32Cl4N2O12Ru2	C22Cl2H16NO6Ru	A22B16C6D2EF	[ "C", "Cl", "H", "N", "O", "Ru" ]	[ 0.4583333333333333, 0.041666666666666664, 0.3333333333333333, 0.020833333333333332, 0.125, 0.020833333333333332 ]	[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 44, 44, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, ...	96	6	[ 0, 0, 0 ]	[ "qmof_db_8035" ]	null	data/MD/8633/MD_4047510223139508485128633.json	data/MD/8801/MD_8455605010533640422588801.json	null	{"doi": "https://doi.org/10.1021/ja4076056", "formula": "Ru2C44Cl4H32N2O12", "id": "MD_8455605010533640422588801", "lcd": 2.5436300000000003, "net_magmom": 2.0, "pld": 1.77166, "source": "CSD", "synthesized": true, "hash": "8455605010533640422588801907553563041884650218545880898606653454741320666212385599582423938807616968737729232333898194116676045835431472067387587979734994"}	{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}
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Cite this dataset
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

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https://materials.colabfit.org/id/DS_221svb9fxfk7_0

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Dataset Name

JARVIS QMOF

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.

Dataset authors

Andrew S. Rosen, Shaelyn M. Iyer, Debmalya Ray, Zhenpeng Yao, Alán Aspuru-Guzik, Laura Gagliardi, Justin M. Notestein, Randall Q. Snurr

Publication

https://doi.org/10.1016/j.matt.2021.02.015

Original data link

https://figshare.com/ndownloader/files/30972640

License

CC-BY-4.0

Number of unique molecular configurations

20425

Number of atoms

2321633

Elements included

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, P, Pb, Pd, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr

Properties included

energy, electronic band gap

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).