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_1001059886211290295817822
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| 2025-07-01T16:54:12
|
DS_5yp2nd8n5nau_0
| 1
|
MOLPRO
|
CCSD(T)
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| null | null | null | null | null | null | null | null | null | null | null |
CO_6284547374612145901574625
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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| 2025-07-01T16:54:12
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DS_5yp2nd8n5nau_0
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MOLPRO
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CCSD(T)
| 1.375379
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CO_5865515856095312629943508
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
|
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| 2025-07-01T16:54:10
|
DS_5yp2nd8n5nau_0
| 1
|
MOLPRO
|
CCSD(T)
| 0.523893
| null | null | null | null | null | null | null | null | null | null | null |
CO_4979779157348777995324874
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C3H4O2
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C3H4O2
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A4B3C2
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[
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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| 2025-07-01T16:54:12
|
DS_5yp2nd8n5nau_0
| 1
|
MOLPRO
|
CCSD(T)
| 3.704286
| null | null | null | null | null | null | null | null | null | null | null |
CO_1191086441290928144166779
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C3H4O2
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C3H4O2
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A4B3C2
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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| 2025-07-01T16:54:14
|
DS_5yp2nd8n5nau_0
| 1
|
MOLPRO
|
CCSD(T)
| 1.70508
| null | null | null | null | null | null | null | null | null | null | null |
CO_8645089799715482099601735
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C3H4O2
|
C3H4O2
|
A4B3C2
|
[
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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| 2025-07-01T16:54:12
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DS_5yp2nd8n5nau_0
| 1
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MOLPRO
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| 1.825232
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C3H4O2
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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| 2025-07-01T16:54:12
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DS_5yp2nd8n5nau_0
| 1
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[
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C3H4O2
|
C3H4O2
|
A4B3C2
|
[
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data/MD/2885/MD_7360965301321305978252885.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"}
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|
End of preview. Expand
in Data Studio
Cite this dataset
Wang, Y., Braams, B. J., Bowman, J. M., Carter, S., and Tew, D. P. QM-22 Malonaldehyde. ColabFit, 2025. https://doi.org/10.60732/e77ca63e
Cite this dataset
Wang, Y., Braams, B. J., Bowman, J. M., Carter, S., and Tew, D. P. QM-22 Malonaldehyde. ColabFit, 2025. https://doi.org/10.60732/e77ca63eThis 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_5yp2nd8n5nau_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM-22 Malonaldehyde
Description
The Malonaldehyde 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
Yimin Wang, Bastiaan J. Braams, Joel M. Bowman, Stuart Carter, David P. Tew
Publication
https://doi.org/10.1063/1.2937732
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
11145
Number of atoms
100305
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:
5.28 MB
Size of the auto-converted Parquet files:
5.28 MB
Number of rows:
11,146