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_1000027137527878592045452 | 10000271375278785920454522426540281423260158608986072577275135589078155325458632225512877859026601911369269507518729125843510955737774059430016261771859550 | 2025-07-02T11:07:08 | DS_vv60rbjjwpm6_0 | 1 | Gaussian 16 | DFT-B3LYP | null | [
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... | null | null | null | null | null | null | null | 0.28145 | 0.087284 | null | CO_4502132508563165927750468 | 4502132508563165927750468463875867109970652395555079181037722849915675764403102401925228905799548607271073826399135548534001055467491229683166021092211152 | 6256548016122470693177615665886571249533442846554878933099578646524457422526620115198898700855751134773012381537263588998926372903839418775596277356650503 | [
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"QM-22_n-tetradecane_test__file_c27__2471"
] | null | data/MD/3400/MD_7009827915295576624243400.json | null | null | null | {"basis-set": "cc-pVDZ", "energy-difference": 8330.82, "property_keys": {"atomic-forces": "no key in file"}, "hash": "700982791529557662424340029968614942780556819177123899391870825857547253412666185071974297514048107171222500396092329062282285562755567146333616938262948", "id": "MD_7009827915295576624243400"} |
PO_1000065126343493801798745 | 1000065126343493801798745265360005460200806386234603563688324074161638674774056809546401027497628584631201008523558300801558376470044417915777353167476510 | 2025-07-02T11:07:14 | DS_vv60rbjjwpm6_0 | 1 | Gaussian 16 | DFT-B3LYP | null | [
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"QM-22_n-tetradecane_test__file_c28__3862"
] | null | data/MD/7348/MD_7099593976165280216147348.json | null | null | null | {"basis-set": "cc-pVDZ", "energy-difference": 58978.46, "property_keys": {"atomic-forces": "no key in file"}, "hash": "7099593976165280216147348619939045476865522562198422037833411851920270247503189164719385729066141489451641926389139530673218424228498982600533958827848019", "id": "MD_7099593976165280216147348"} |
PO_1000025973391204498063269 | 10000259733912044980632693404780378363944031190962276184052564891887800411055781211429671611482982192019043927626241364000489379189440115809783307194156854 | 2025-07-02T11:11:01 | DS_vv60rbjjwpm6_0 | 1 | Gaussian 16 | DFT-B3LYP | null | [
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PO_1000000653910259170686225 | 10000006539102591706862256846256490370288085008035681647156090551098158229138463855324559994741579837154597955298798551657657498095078894727152866505712226 | 2025-07-02T11:11:06 | DS_vv60rbjjwpm6_0 | 1 | Gaussian 16 | DFT-B3LYP | null | [
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PO_1000052144706204011992550 | 10000521447062040119925500826982416959778111152639024523884362707645255646407653451960745147956179192485585894581475406077576295496132087788143162926744467 | 2025-07-02T11:11:06 | DS_vv60rbjjwpm6_0 | 1 | Gaussian 16 | DFT-B3LYP | null | [
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PO_1000051003156642966405581 | 10000510031566429664055814416710189388368266372605150085494601941506442623256092271456943911536693427510310590362419205672382414269930612197867879510298352 | 2025-07-02T10:54:03 | DS_vv60rbjjwpm6_0 | 1 | Gaussian 16 | DFT-B3LYP | null | [
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PO_1000075451343676203227765 | 10000754513436762032277654420110598728176294875336490647799317646408321323673602691879724180068267017732618164590475016330803902149588481010619075191744350 | 2025-07-02T11:01:14 | DS_vv60rbjjwpm6_0 | 1 | Gaussian 16 | DFT-B3LYP | null | [
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End of preview. Expand in Data Studio
Cite this dataset
Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. QM-22 n-tetradecane test. ColabFit, 2025. https://doi.org/10.60732/7cec33e0
Cite this dataset
Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. QM-22 n-tetradecane test. ColabFit, 2025. https://doi.org/10.60732/7cec33e0This 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_vv60rbjjwpm6_0
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Dataset Name
QM-22 n-tetradecane test
Description
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. 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
Chen Qu, Paul L. Houston, Thomas Allison, Barry I. Schneider, Joel M. Bowman
Publication
https://doi.org/10.1021/acs.jctc.4c00932
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
89648
Number of atoms
5375749
Elements included
C, H
Properties included
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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