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_1000246957104566489237869 | 10002469571045664892378697218985413905065577482727520004747390807191464168814644446445631788670283590902102383103070046580086940103418046212523230623938367 | 2025-07-01T14:30:28 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,217.276874 | [
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"QM-22_Ethanol_1190"
] | null | data/MD/0543/MD_1068291463854499856890543.json | null | null | null | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} |
PO_1000167194449538006725643 | 10001671944495380067256439360926532650356622570640226316078316393624886133766734928675909099605945382037631055538630175373859960048979446724541827886136366 | 2025-07-01T14:30:28 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,217.4627 | [
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"QM-22_Ethanol_544"
] | null | data/MD/0543/MD_1068291463854499856890543.json | null | null | null | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} |
PO_1000439891709986546553919 | 10004398917099865465539199347891659887114355214136334832696156309796119472412183579353559383400949559695298480663343608368505780750237056005509022532347064 | 2025-07-01T14:30:28 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,217.548977 | [
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"QM-22_Ethanol_991"
] | null | data/MD/0543/MD_1068291463854499856890543.json | null | null | null | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} |
PO_1001680555121212602039359 | 10016805551212126020393596585590763314218536394892062561355085145645288328016027771962345342671861871651834117943123886071120986501696366551614531518375608 | 2025-07-01T14:30:30 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,217.658212 | [
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"QM-22_Ethanol_5899"
] | null | data/MD/0543/MD_1068291463854499856890543.json | null | null | null | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} |
PO_1001762590700314019389185 | 10017625907003140193891851547791889503561250176957904875132550094393020344594488489278681013408064133570261796017948518503913240383919387375546132750663712 | 2025-07-01T14:30:29 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,216.511826 | [
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"QM-22_Ethanol_2264"
] | null | data/MD/0543/MD_1068291463854499856890543.json | null | null | null | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} |
PO_1001951316524857288288256 | 1001951316524857288288256149567854057878943077564386539026849776939585791187807278290840552947172765880689534568230088744663507262839578661664034292875420 | 2025-07-01T14:31:04 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,215.162227 | [
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"QM-22_Ethanol_10187"
] | null | data/MD/0543/MD_1068291463854499856890543.json | null | null | null | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} |
PO_1002170713576749541118659 | 10021707135767495411186590508356050337547098142258673907343747221049178228065312874186098691732345861639467044162847102931971793233994029977604576303385984 | 2025-07-01T14:30:28 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,217.005514 | [
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PO_1002169695757422700003071 | 10021696957574227000030718223924084673296476093138366478596474638470497239904295619329777047051997978131228503307587269676607656972631519526363741811687912 | 2025-07-01T14:30:31 | DS_y315cvty4fgf_0 | 1 | Gaussian 16 | B3LYP | -4,217.330697 | [
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End of preview. Expand in Data Studio
Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22 Ethanol. ColabFit, 2025. https://doi.org/10.60732/b52743ef
Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22 Ethanol. ColabFit, 2025. https://doi.org/10.60732/b52743efThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
QM-22 Ethanol
Description
The Ethanol 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, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu
Publication
https://doi.org/10.1063/5.0080506
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
11011
Number of atoms
99099
Elements included
C, H, 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:
7.13 MB
Size of the auto-converted Parquet files:
7.13 MB
Number of rows:
11,012