QM-22 -- ColabFit
Collection
Datasets from QM-22 in ColabFit format
•
14 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_1000847063660865769696338
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| 2025-07-02T15:18:01
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,171.538041
| null | null | null | null | null | null | null | null | null | null | null |
CO_5401182066335385931312985
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"QM-22_Acetaldehyde_triplet_9729"
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data/MD/6255/MD_1837970162499996356266255.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"}
|
PO_1000828430292383722774808
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| 2025-07-02T15:18:34
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,174.791152
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CO_1246949660463393174162030
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C2H4O
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data/MD/6255/MD_1837970162499996356266255.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"}
|
PO_1000899765486662032085580
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| 2025-07-02T15:18:34
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,170.451643
| null | null | null | null | null | null | null | null | null | null | null |
CO_3365883656380356392255633
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-1.537442,
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[
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false
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C2H4O
|
C2H4O
|
A4B2C
|
[
"C",
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] |
[
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[
1,
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1,
1,
6,
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8
] | 7
| 3
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|
[
0,
0,
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] |
[
"QM-22_Acetaldehyde_triplet_15831"
] | null |
data/MD/6255/MD_1837970162499996356266255.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"}
|
PO_1000840926851012870390989
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| 2025-07-02T15:18:55
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,173.938603
| null | null | null | null | null | null | null | null | null | null | null |
CO_6797485937947746392343618
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[
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C2H4O
|
C2H4O
|
A4B2C
|
[
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[
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[
1,
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1,
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6,
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8
] | 7
| 3
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|
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0,
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[
"QM-22_Acetaldehyde_triplet_21431"
] | null |
data/MD/6255/MD_1837970162499996356266255.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"}
|
PO_1000871302054216259545029
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| 2025-07-02T15:19:15
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,172.903293
| null | null | null | null | null | null | null | null | null | null | null |
CO_9064527328144622567686823
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[
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C2H4O
|
C2H4O
|
A4B2C
|
[
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[
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[
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| 3
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|
[
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[
"QM-22_Acetaldehyde_triplet_31426"
] | null |
data/MD/6255/MD_1837970162499996356266255.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"}
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PO_1000995418586864727609009
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| 2025-07-02T15:18:34
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,171.132064
| null | null | null | null | null | null | null | null | null | null | null |
CO_7729156597276481954743987
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C2H4O
|
C2H4O
|
A4B2C
|
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[
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[
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| 3
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[
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data/MD/6255/MD_1837970162499996356266255.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"}
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| 2025-07-02T15:18:58
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,172.606676
| null | null | null | null | null | null | null | null | null | null | null |
CO_1032927115660161709018230
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C2H4O
|
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A4B2C
|
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data/MD/6255/MD_1837970162499996356266255.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"}
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| 2025-07-02T15:19:16
|
DS_0baqiwozmy40_0
| 1
|
MOLPRO
|
CCSD(T)
| -4,174.53641
| null | null | null | null | null | null | null | null | null | null | null |
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[
false,
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C2H4O
|
C2H4O
|
A4B2C
|
[
"C",
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[
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[
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] | 7
| 3
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[
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] | null |
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data/MD/6255/MD_1837970162499996356266255.json
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PO_1002101869886034406797563
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| 2025-07-02T15:19:53
|
DS_0baqiwozmy40_0
| 1
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MOLPRO
|
CCSD(T)
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| null | null | null | null | null | null | null | null | null | null | null |
CO_8745699280442223242937075
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C2H4O
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A4B2C
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data/MD/6255/MD_1837970162499996356266255.json
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| 2025-07-02T15:18:33
|
DS_0baqiwozmy40_0
| 1
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MOLPRO
|
CCSD(T)
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CO_2744102566641965704903343
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C2H4O
|
C2H4O
|
A4B2C
|
[
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data/MD/6255/MD_1837970162499996356266255.json
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|
End of preview. Expand
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Cite this dataset
Fu, B., Han, Y., Bowman, J. M., Angelucci, L., Balucani, N., Leonori, F., and Casavecchia, P. QM-22 Acetaldehyde triplet. ColabFit, 2025. https://doi.org/10.60732/d66c9888
Cite this dataset
Fu, B., Han, Y., Bowman, J. M., Angelucci, L., Balucani, N., Leonori, F., and Casavecchia, P. QM-22 Acetaldehyde triplet. ColabFit, 2025. https://doi.org/10.60732/d66c9888This 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_0baqiwozmy40_0
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Dataset Name
QM-22 Acetaldehyde triplet
Description
The Acetaldehyde (triplet) 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
Bina Fu, Yong-Chang Han, Joel M. Bowman, Luca Angelucci, Nadia Balucani, Francesca Leonori, Piergiorgio Casavecchia
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
51530
Number of atoms
360710
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:
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Size of downloaded dataset files:
19.4 MB
Size of the auto-converted Parquet files:
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Number of rows:
51,531