QM-22 -- ColabFit
Collection
Datasets from QM-22 in ColabFit format
•
14 items
•
Updated
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_1002467022324957698678841
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| 2025-07-02T16:08:14
|
DS_lcy9bqjhga53_0
| 1
|
MOLPRO
|
CCSD(T)
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| null | null | null | null | null | null | null | null | null | null | null |
CO_9208512263870403929188270
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data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
{"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"}
|
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|
DS_lcy9bqjhga53_0
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|
MOLPRO
|
CCSD(T)
| 0.352219
| null | null | null | null | null | null | null | null | null | null | null |
CO_5101331846788529409864998
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C2HO2
|
C2HO2
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|
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[
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data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
{"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"}
|
PO_1002671185609303060010742
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| 2025-07-02T16:08:13
|
DS_lcy9bqjhga53_0
| 1
|
MOLPRO
|
CCSD(T)
| 1.376327
| null | null | null | null | null | null | null | null | null | null | null |
CO_8684478926949190025461466
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C2HO2
|
C2HO2
|
A2B2C
|
[
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[
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[
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| 3
| 0
|
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[
"QM-22_OCHCO_cation_5207"
] | null |
data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
{"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"}
|
PO_1002709010532416507154164
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| 2025-07-02T16:08:13
|
DS_lcy9bqjhga53_0
| 1
|
MOLPRO
|
CCSD(T)
| 1.033319
| null | null | null | null | null | null | null | null | null | null | null |
CO_1112642989924746280023520
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C2HO2
|
C2HO2
|
A2B2C
|
[
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[
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[
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| 3
| 0
|
[
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[
"QM-22_OCHCO_cation_4128"
] | null |
data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
{"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"}
|
PO_1002809953915355621881019
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| 2025-07-02T16:08:14
|
DS_lcy9bqjhga53_0
| 1
|
MOLPRO
|
CCSD(T)
| 2.614795
| null | null | null | null | null | null | null | null | null | null | null |
CO_3193910925303354656889341
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C2HO2
|
C2HO2
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| 3
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|
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[
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data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
{"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"}
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PO_1002939488543759870660788
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| 2025-07-02T16:08:13
|
DS_lcy9bqjhga53_0
| 1
|
MOLPRO
|
CCSD(T)
| 0.860156
| null | null | null | null | null | null | null | null | null | null | null |
CO_9182312151028339833078161
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C2HO2
|
C2HO2
|
A2B2C
|
[
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[
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[
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| 3
| 0
|
[
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[
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] | null |
data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
{"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"}
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PO_1003221788495158255136527
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| 2025-07-02T16:08:14
|
DS_lcy9bqjhga53_0
| 1
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MOLPRO
|
CCSD(T)
| 2.458065
| null | null | null | null | null | null | null | null | null | null | null |
CO_7127239189315852687056706
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C2HO2
|
C2HO2
|
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[
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[
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| 3
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[
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data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
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| 2025-07-02T16:08:14
|
DS_lcy9bqjhga53_0
| 1
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MOLPRO
|
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| 2.244197
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C2HO2
|
C2HO2
|
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|
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[
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[
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| 3
| 0
|
[
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[
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data/MD/1092/MD_6424708468153999449811092.json
| null | null | null |
{"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"}
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| 2025-07-02T16:08:13
|
DS_lcy9bqjhga53_0
| 1
|
MOLPRO
|
CCSD(T)
| 0.618488
| null | null | null | null | null | null | null | null | null | null | null |
CO_9900341055487565374808983
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[
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[
false,
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false
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C2HO2
|
C2HO2
|
A2B2C
|
[
"C",
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"O"
] |
[
0.4,
0.2,
0.4
] |
[
8,
8,
6,
6,
1
] | 5
| 3
| 0
|
[
0,
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0
] |
[
"QM-22_OCHCO_cation_2525"
] | null |
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End of preview. Expand
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Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 OCHCO cation. ColabFit, 2025. https://doi.org/10.60732/8f92dba5
Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 OCHCO cation. ColabFit, 2025. https://doi.org/10.60732/8f92dba5This 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_lcy9bqjhga53_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM-22 OCHCO cation
Description
The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Dataset authors
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bowman, Rodrigo A. Vargas-Hernández
Publication
https://doi.org/10.1021/acs.jctc.8b00298
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
7800
Number of atoms
39000
Elements included
C, H, O
Properties included
energy
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:
- Downloads last month
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Size of downloaded dataset files:
2.33 MB
Size of the auto-converted Parquet files:
2.33 MB
Number of rows:
7,801