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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| 2025-07-01T14:47:58
|
DS_72dnci6w4f0s_0
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data/MD/5787/MD_1279338184259251598625787.json
| null | null | null |
{"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"}
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| 2025-07-01T14:49:01
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data/MD/5787/MD_1279338184259251598625787.json
| null | null | null |
{"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"}
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PO_1000868487884406760105579
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| 2025-07-01T14:49:34
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DS_72dnci6w4f0s_0
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data/MD/5787/MD_1279338184259251598625787.json
| null | null | null |
{"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"}
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PO_1000908766461908277688967
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| 2025-07-01T14:47:29
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DS_72dnci6w4f0s_0
| 1
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data/MD/5787/MD_1279338184259251598625787.json
| null | null | null |
{"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"}
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PO_1000940701680456324523524
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| 2025-07-01T14:47:57
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DS_72dnci6w4f0s_0
| 1
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C2H5NO2
|
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|
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data/MD/5787/MD_1279338184259251598625787.json
| null | null | null |
{"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"}
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| 2025-07-01T14:47:59
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DS_72dnci6w4f0s_0
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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
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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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Size of downloaded dataset files:
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Size of the auto-converted Parquet files:
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Number of rows:
70,100