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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1001192901408780908055698 | 10011929014087809080556985855608670152150417857307097356315658615069018268246880684014162660242897307033494864044032962250198669344960677315129904655374963 | 2025-07-01T16:54:12 | DS_5yp2nd8n5nau_0 | 1 | MOLPRO | CCSD(T) | 1.375379 | null | null | null | null | null | null | null | null | null | null | null | CO_5865515856095312629943508 | 5865515856095312629943508884395482667433660480637287974372257093450404515479752100202209995156102387632610788260447256727027353054801365145433126574859145 | 487789900278256102934807904859768217826846812321462811844730878867881016494729049746478424330125954310279276646100254059048046850584372652118083815116959 | [
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PO_1001210526995857568466357 | 10012105269958575684663570308542492883147061131462667917678978279494255078261237388061181727910474424844127440233013555169757652210472849422380990004017005 | 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 | 4979779157348777995324874057418723569554215247953934552622082259870460889005166601279910071589327293592566792917683810354353244317149858950290167410701373 | 6984487909791855557643782120412688459792816915876902386462294870194332949189636628611792599181488457785007839304244474149631274108126774049351687463640907 | [
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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
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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:
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Size of the auto-converted Parquet files:
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Number of rows:
11,146