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 |
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PO_1000842071380766477510108 | 10008420713807664775101082642446015361066369749822705891577147900485053651350396837526498934651389858436915860625685114849897597659437943632896310872724048 | 2025-04-16T18:01:58 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,925.290104 | [
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PO_1000882934791586882747434 | 10008829347915868827474348675806538803523594228603389776539080772043572359458498725502316637347336356846191161244572549955323048408353973165379429384409841 | 2025-04-17T18:06:06 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,811.248484 | [
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PO_1000831971164001781858369 | 10008319711640017818583699427611970942052583293767827585751333870755799908646286006475425351978082665920948078415878463004337483863456921628691582886087584 | 2025-04-16T21:52:07 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,812.671386 | [
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PO_1000892954835046058379340 | 10008929548350460583793403431344116499375886827356565353135372435868480224739431987866322447239987663627441317388419309228054579346539431275549573861699067 | 2025-04-16T17:44:43 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,352.165533 | [
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PO_1000825160664684550169844 | 10008251606646845501698448097033761425865227480480606015083165532955262489012165691255231626221136557668833805295691240427158640060995729192223619383999171 | 2025-04-16T18:14:37 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,454.869192 | [
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PO_1000819079588803871527474 | 1000819079588803871527474370114522799328517777612900444792815320697023602498779680793184387258464221094088139069156395979101997553724294020164429240335079 | 2025-04-16T17:32:32 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -10,533.619148 | [
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PO_1000918210009883490333798 | 1000918210009883490333798981995419341432240702039856834087150027374961903584600703313367150670101886660396151477426295464832693370241758046643297120024841 | 2025-04-16T17:31:20 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,789.243005 | [
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PO_1000979269322084080021910 | 10009792693220840800219100995267105754933662540187442851144382537975335037074133946300910313367806193136593617022029481868134492051084797824842871872717494 | 2025-04-17T17:35:57 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -7,451.604302 | [
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PO_1000929955329919138148967 | 10009299553299191381489678769834082890670731903050709749583867318927696867702908043052037097076464642644974478375659344100841721538193935907778939050872714 | 2025-04-16T17:55:53 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,981.190256 | [
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PO_1001071665160601646354875 | 10010716651606016463548750520485276748074993797092602894967837006393688995771265804662375126281255272181876759540581025380501008690717072394271363339708056 | 2025-04-16T17:52:40 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,454.236642 | [
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0.2898929888,
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1.8064392482
],
[
... | [
false,
false,
false
] | C8H12O | C8H12O | A12B8C | [
"C",
"H",
"O"
] | [
0.38095238095238093,
0.5714285714285714,
0.047619047619047616
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6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
"C8H12O"
] | null | data/MD/4232/MD_6200793390642958473294232.json | null | null | null | {"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"} |
PO_1001135395119265554216523 | 10011353951192655542165235291303989421040953076077618218449080436057623777711099923069066706052515707753550271011000533364185673732420009809808690691853919 | 2025-04-16T18:26:42 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,454.068543 | [
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false,
false,
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PO_1001124732779322890188760 | 10011247327793228901887606258712350675116307611780262954424122056957590422773002114485339201878902710998495691116484142676212998730544380036820289994732722 | 2025-04-16T21:37:17 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,443.120314 | [
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-0.048... | [] | null | null | null | null | null | -71.816105 | 0.740756 | 0.27931 | null | CO_1020438781713791852615189 | 10204387817137918526151896737859445489816154222072342373762604423843265280729230745460001302749056339696273137097847443147049152470678468406847451951868450 | 11117111518213978245078052629032401112620606366960886619305668099883271335436518911711923030158101520285741324554745095705472876268744299310126128030573779 | [
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[
3.4453305041,
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[
... | [
false,
false,
false
] | C7H6O2 | C7H6O2 | A7B6C2 | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4,
0.13333333333333333
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6,
6,
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6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"C7H6O2"
] | null | data/MD/4232/MD_6200793390642958473294232.json | null | null | null | {"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"} |
PO_1001243398958073491593043 | 10012433989580734915930430761763273574545927671844950538960807423576247863516626670779343584978672921015526356084134302961156582222995566824697860414599020 | 2025-04-16T17:17:08 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -12,352.453905 | [
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0.10756... | [] | null | null | null | null | null | -70.233793 | 0.410145 | 0.20055 | null | CO_7763650668430037194965018 | 7763650668430037194965018606484793150896006212402413358596812849797051472843454956546866148560104640873869943278483466367520448447343172647461718835485611 | 11060186914231227447266467589900463042597530569293403224800245131029568264836699823759350539943404720568476294114148104701431482271717187908672131785383753 | [
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[
2.3641409845,
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0.0414728877
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
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7,
6,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"C5H6N2O2"
] | null | data/MD/4232/MD_6200793390642958473294232.json | null | null | null | {"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"} |
PO_1001227837981996151893833 | 10012278379819961518938330478696009783205400616939075645882854033442688906276744798891302209691864742512494947521439548532294066746258673810942076926676600 | 2025-04-16T19:00:21 | DS_d5ug96vla5xy_0 | 1 | ORCA 5.0.2 | DFT-ωB97X | -11,477.333566 | [
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0.1038... | [] | null | null | null | null | null | -78.784902 | 0.821423 | 0.246532 | null | CO_5901693823876594478341638 | 590169382387659447834163841287436434748994049941655190721590030153131642210077999793725618720187042889345226566367536456616683149101172703030822750359455 | 686384479642156493446339083138480299547119373798366888554470100170057332219724700237739752185717820113732594832355519498458680383412327435066813393812494 | [
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0.9761037522
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[
0.5146015651,
4.3321799386,
1.3224346714
],
... | [
false,
false,
false
] | C7H8O2 | C7H8O2 | A8B7C2 | [
"C",
"H",
"O"
] | [
0.4117647058823529,
0.47058823529411764,
0.11764705882352941
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1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"C7H8O2"
] | null | data/MD/4232/MD_6200793390642958473294232.json | null | null | null | {"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"} |
End of preview. Expand in Data Studio
Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. QM9x. ColabFit, 2023. https://doi.org/10.60732/1edbb6e0
Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. QM9x. ColabFit, 2023. https://doi.org/10.60732/1edbb6e0This 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_d5ug96vla5xy_0
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Dataset Name
QM9x
Description
Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x.
Dataset authors
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther
Publication
https://doi.org/10.1038/s41597-022-01870-w
Original data link
https://doi.org/10.6084/m9.figshare.20449701.v2
License
CC-BY-4.0
Number of unique molecular configurations
133871
Number of atoms
2407494
Elements included
C, F, H, N, O
Properties included
energy, atomization 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. 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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