Dataset Viewer
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_6660620994602491008270834
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| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
|
Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1325027598473284591294534
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CH4
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CH4
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A4B
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[
"C",
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[
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data/MD/2094/MD_4769231417509489455492094.json
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PO_7510664286656513272539244
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| 2025-10-06T12:56:23
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DS_qpqczxvnj5bo_0
| 1
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Gaussian 09
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DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5097384052199629397444375
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H3N
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H3N
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A3B
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[
"H",
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[
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data/MD/6121/MD_3157999885129592549476121.json
| null |
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{"bonds": [[2, 1, 1, 0], [3, 1, 1, 0], [4, 1, 1, 0]], "input": "Reassigned bond orders or charges to enforce valency-charge consistency", "hash": "3157999885129592549476121513473658512605630839064845072053357427994099342565468507384834739741201556135338319852940765406242062719058836320919239019587975", "id": "MD_3157999885129592549476121"}
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PO_5843596933123586561535578
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| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
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Gaussian 09
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DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4058350501427146636449562
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[
false,
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H2O
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H2O
|
A2B
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[
"H",
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[
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[
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1,
1
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| 0
|
[
0,
0,
0
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[
"rQM9_gdb_3"
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data/MD/9068/MD_7847042996765301316099068.json
| null |
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{"bonds": [[2, 1, 1, 0], [3, 1, 1, 0]], "input": "Reassigned bond orders or charges to enforce valency-charge consistency", "hash": "7847042996765301316099068826325435066219049298274426292314263811414827254361532180515744737022381817465270330144556491147073368488268665229229000304594407", "id": "MD_7847042996765301316099068"}
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PO_2742627155384839592160192
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| 2025-10-06T12:56:23
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DS_qpqczxvnj5bo_0
| 1
|
Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1251273039831205881009834
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[
false,
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C2H2
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CH
|
AB
|
[
"C",
"H"
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[
0.5,
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[
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6,
1,
1
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| 2
| 0
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[
0,
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[
"rQM9_gdb_4"
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data/MD/9328/MD_1327060791629438561379328.json
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{"bonds": [[2, 1, 3, 0], [3, 2, 1, 0], [4, 1, 1, 0]], "input": "Reassigned bond orders or charges to enforce valency-charge consistency", "hash": "13270607916294385613793283340881638634438732307103822833423954285393348241084257197417160243767066482046738426744707472115974348571412260293086088380334399", "id": "MD_1327060791629438561379328"}
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PO_1263144341929186414161844
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| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
|
Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_4994935398520655825323723
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[
false,
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CHN
|
CHN
|
ABC
|
[
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"H",
"N"
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[
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[
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[
0,
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[
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data/MD/0523/MD_1210263998939948015510523.json
| null |
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PO_1291072544282707895326867
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| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
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Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_3146845215601566684788350
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[
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[
false,
false,
false
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CH2O
|
CH2O
|
A2BC
|
[
"C",
"H",
"O"
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[
0.25,
0.5,
0.25
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[
6,
8,
1,
1
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| 3
| 0
|
[
0,
0,
0
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[
"rQM9_gdb_6"
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data/MD/8630/MD_4425263912403068014548630.json
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PO_5507557288352525080582587
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| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
|
Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1273030810811689389043720
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[
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[
false,
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false
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C2H6
|
CH3
|
A3B
|
[
"C",
"H"
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[
0.25,
0.75
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[
6,
6,
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1,
1
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/2838/MD_6715285914313789174702838.json
| null |
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{"bonds": [[2, 1, 1, 0], [1, 3, 1, 6], [4, 1, 1, 0], [5, 1, 1, 0], [2, 6, 1, 1], [7, 2, 1, 0], [8, 2, 1, 0]], "input": "Reassigned bond orders or charges to enforce valency-charge consistency", "hash": "6715285914313789174702838138895885072823975501668599665222763919510779966621291325942929952841857960832823945244099376794738413801898357968737724545298418", "id": "MD_6715285914313789174702838"}
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PO_3477292626017555249239116
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| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
|
Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_5761442365798444362518925
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[
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CH4O
|
CH4O
|
A4BC
|
[
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[
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[
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1
] | 6
| 3
| 0
|
[
0,
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[
"rQM9_gdb_8"
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data/MD/1517/MD_1105865394467519460541517.json
| null |
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{"bonds": [[2, 1, 1, 0], [1, 3, 1, 1], [4, 1, 1, 0], [5, 1, 1, 0], [6, 2, 1, 0]], "input": "Reassigned bond orders or charges to enforce valency-charge consistency", "hash": "11058653944675194605415175516058830130249562607609828268887760239758537019518405314046640167058645826974520566698853992989727370460779065171503074719943469", "id": "MD_1105865394467519460541517"}
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PO_7417957368845459652170176
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| 2025-10-06T12:56:23
|
DS_qpqczxvnj5bo_0
| 1
|
Gaussian 09
|
DFT-B3LYP
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_8907726850096630054430570
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AB
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CHO
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DS_qpqczxvnj5bo_0
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DS_qpqczxvnj5bo_0
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DS_qpqczxvnj5bo_0
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DS_qpqczxvnj5bo_0
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Gaussian 09
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DFT-B3LYP
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DS_qpqczxvnj5bo_0
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End of preview. Expand
in Data Studio
Cite this dataset
Zeng, C., Jin, J., Karypis, G., Transtrum, M., Tadmor, E. B., Hennig, R. G., Roitberg, A., Martiniani, S., and Liu, M. rQM9. ColabFit, 2025. https://doi.org/None
Cite this dataset
Zeng, C., Jin, J., Karypis, G., Transtrum, M., Tadmor, E. B., Hennig, R. G., Roitberg, A., Martiniani, S., and Liu, M. rQM9. ColabFit, 2025. https://doi.org/NoneThis 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_qpqczxvnj5bo_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
rQM9
Description
133885 molecular structures from the QM9 with revised bond and charges in the SDF format. Bond information can be gathered from the metadata column of the parquet files, a map where the key bonds contains the bond indices as they appear in the final rows of an SDF molecule block. If additional charges are present, these are contained under the key charge_info. rQM9 is derived from DeepChem's QM9 SDF dataset and rectifies the original dataset's net-charge discrepancies and invalid bond orders by enforcing correct valency-charge configurations. Nevertheless, a subset of molecules remains problematic, as they either fail RDKit sanitization or fragment into multiple components. The zero-based indices of these unresolved molecules are provided in a NumPy file in the original data file.
Dataset authors
Cheng Zeng, Jirui Jin, George Karypis, Mark Transtrum, Ellad B. Tadmor, Richard G. Hennig, Adrian Roitberg, Stefano Martiniani, Mingjie Liu
Publication
https://doi.org/10.48550/arXiv.2505.21469
Original data link
https://huggingface.co/datasets/colabfit/rQM9
License
CC-BY-4.0
Number of unique molecular configurations
133885
Number of atoms
2407753
Elements included
C, F, H, N, O
Properties included
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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