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_1000800230244919523811540 | 10008002302449195238115409553678726804464460794958375787743524444451366905495950646239903359931268764650461448787337419447343408918531426259938689686175682 | 2025-07-01T14:49:01 | DS_72dnci6w4f0s_0 | 1 | Molpro | B3LYP | -7,735.049334 | [
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PO_1000908766461908277688967 | 10009087664619082776889671382341191875505836585220649556857281397305924028594412054495475345696520028363005506246782754118439246521856650904893412243427863 | 2025-07-01T14:47:29 | DS_72dnci6w4f0s_0 | 1 | Molpro | B3LYP | -7,735.990252 | [
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PO_1000940701680456324523524 | 10009407016804563245235245882950130108514824200507814572769004457637469078797258838779388188564443562805646003147595835009165476415598355917047270710373589 | 2025-07-01T14:47:57 | DS_72dnci6w4f0s_0 | 1 | Molpro | B3LYP | -7,735.814295 | [
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PO_1000940573031935359915858 | 10009405730319353599158582205153025642690621309545007037784321000388566031852045549348786100013444121922439439726240249163590351381795492221974518698133881 | 2025-07-01T14:47:59 | DS_72dnci6w4f0s_0 | 1 | Molpro | B3LYP | -7,735.700199 | [
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PO_1000995388249267573295936 | 10009953882492675732959367228016680111171640852207665567298282573291363286685151346288624879784996260462981564506631591574930687958893214334512837407227027 | 2025-07-01T14:49:30 | DS_72dnci6w4f0s_0 | 1 | Molpro | B3LYP | -7,733.941732 | [
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End of preview. Expand in Data Studio
Cite this dataset
Bowman, J. M., Li, J., Qu, C., Conte, R., and Houston, P. L. QM-22 Glycine. ColabFit, 2025. https://doi.org/10.60732/9771a0c2
Cite this dataset
Bowman, J. M., Li, J., Qu, C., Conte, R., and Houston, P. L. QM-22 Glycine. ColabFit, 2025. https://doi.org/10.60732/9771a0c2This 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_72dnci6w4f0s_0
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https://materials.colabfit.org
Dataset Name
QM-22 Glycine
Description
The Glycine set of the QM-22 datasets. 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
Joel M. Bowman, Jeffrey Li, Chen Qu, Riccardo Conte, Paul L. Houston
Publication
https://doi.org/10.1063/5.0037175
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
70099
Number of atoms
700990
Elements included
C, H, N, O
Properties included
energy, atomic forces
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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