JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
Datasets:
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 | nperiodic_dimensions
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
|
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[
3.6930899999999833,
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]
] |
[
true,
true,
true
] |
C44H32Cl4N2O12Ru2
|
C22Cl2H16NO6Ru
|
A22B16C6D2EF
|
[
"C",
"Cl",
"H",
"N",
"O",
"Ru"
] |
[
0.4583333333333333,
0.041666666666666664,
0.3333333333333333,
0.020833333333333332,
0.125,
0.020833333333333332
] |
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] | 96
| 6
| 0
|
[
0,
0,
0
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[
"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"}
|
PO_1001871167824846342216324
|
10018711678248463422163248414684650483632963594500716407617728281999925956338189424651483299114814314343849630014501524173562932563044370138050301065136490
| 2025-04-16T19:01:02
|
DS_221svb9fxfk7_0
| 1
|
VASP 5.4.4
|
DFT-PBE-D3(BJ)
| -645.397474
|
[] |
[] | null | 1.387315
|
unknown
| null | null | null | null | null | null |
CO_4044452309412194662721879
|
4044452309412194662721879729815928775214100300834171209430162125433746000830975807713720212231634629478979359837941998737449980454809371057184283506111311
|
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|
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DS_221svb9fxfk7_0
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DS_221svb9fxfk7_0
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C40H32Cu2I2N12
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C20CuH16IN6
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A20B16C6DE
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data/MD/8633/MD_4047510223139508485128633.json
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data/MD/0590/MD_1280462367681150918240590.json
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PO_1001928670570319213267055
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DS_221svb9fxfk7_0
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VASP 5.4.4
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DFT-PBE-D3(BJ)
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[] |
[] | null | 2.677306
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unknown
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data/MD/8633/MD_4047510223139508485128633.json
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data/MD/5860/MD_2414341232970924698585860.json
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{"doi": "https://doi.org/10.1021/acs.inorgchem.9b00114", "formula": "Cu4C28H36I4N4S4", "id": "MD_2414341232970924698585860", "lcd": 2.1316800000000002, "net_magmom": 0.0, "pld": 1.14181, "source": "CSD", "synthesized": true, "hash": "2414341232970924698585860623096315202525567215419038385956310114368654499315548060449084763008655884385120986818347781691684060148322894165155961590788176"}
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{"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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PO_1002057167339854307083296
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10020571673398543070832960158152051505300217988929570893119865445729045898688385539592926995106499491125846045258192938479398467594771343760921617036216611
| 2025-04-16T18:46:38
|
DS_221svb9fxfk7_0
| 1
|
VASP 5.4.4
|
DFT-PBE-D3(BJ)
| -1,528.452675
|
[] |
[] | null | 2.474777
|
unknown
| null | null | null | null | null | null |
CO_5443020510228146994528922
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data/MD/8633/MD_4047510223139508485128633.json
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data/MD/1698/MD_1331274051379209360671698.json
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DS_221svb9fxfk7_0
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A24B12C12D
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data/MD/8633/MD_4047510223139508485128633.json
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data/MD/3648/MD_4969292243590044251083648.json
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{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Al2C48H24O24", "id": "MD_4969292243590044251083648", "lcd": 23.70338, "net_magmom": 0.0, "pld": 23.59631, "source": "GMOF", "synthesized": false, "topology": "ttp", "hash": "4969292243590044251083648986632136430547508838704064077048681822692738458085557244657377242498484426147210290105251364642810397676495695047908466845890488"}
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DS_221svb9fxfk7_0
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VASP 5.4.4
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DFT-PBE-D3(BJ)
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data/MD/8633/MD_4047510223139508485128633.json
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data/MD/2847/MD_2227769049857235652962847.json
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{"doi": "https://doi.org/10.1021/cg500751e", "formula": "Co4C96H68N24O20", "id": "MD_2227769049857235652962847", "lcd": 6.29575, "net_magmom": 12.0, "pld": 4.04612, "source": "CSD", "synthesized": true, "topology": "fsc", "hash": "2227769049857235652962847035952945231067053840837104376431609860583646434314603429269535195026400859382274635562991297347869359010900105687291291044706169"}
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|
End of preview. Expand
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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
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/10.60732/67cd629aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
47.9 MB
Size of the auto-converted Parquet files:
47.9 MB
Number of rows:
20,426