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chemical_formula_hill
string
chemical_formula_reduced
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chemical_formula_anonymous
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atomic_numbers
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elements
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elements_ratios
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nelements
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adsorption_energy
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atomic_forces
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atomization_energy
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cauchy_stress_volume_normalized
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electronic_band_gap_type
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energy
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formation_energy
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max_force_norm
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property_object_metadata
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property_object_last_modified
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dataset_nproperty_objects
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dataset_nconfigurations
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dataset_formation_energy_count
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dataset_last_modified
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dataset_dimension_types
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dataset_total_elements_ratios
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dataset_extended_id
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C14H30
C7H15
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MD_1068291463854499856890543
2025-07-01T21:19:21
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[ "QM-22_n-tetradecane_train_150337" ]
[ "DS_gtkq8hnj6tdg_0" ]
2025-07-01T21:19:00
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CO_1001201804988969625171057
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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DS_gtkq8hnj6tdg_0
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MD_1068291463854499856890543
2025-07-01T21:19:21
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[ "QM-22_n-tetradecane_train_151200" ]
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2025-07-01T21:19:00
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CO_1003009921527560881102427
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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2025-07-01T21:19:00
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CO_1015955975884912147088008
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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CO_1019558110285194216421442
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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CO_1036647146780675672328460
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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CO_1040107266985282328842901
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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CO_1047476138281224693922047
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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2025-07-01T21:19:21
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CO_1048003151309357492077003
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
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null
null
null
null
null
-15,009.121174
null
2.228602
0.680925
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
MD_1068291463854499856890543
2025-07-01T21:19:21
6891671092320388250572537755285523115744430147892920792124463148335187390002829262168935839319873259383240539727215539460060247002544552185058029726642182
PO_6891671092320388250572537
null
null
null
[ "QM-22_n-tetradecane_train_150922" ]
[ "DS_gtkq8hnj6tdg_0" ]
2025-07-01T21:19:00
10496645080051730135440816450395731602887758364682665630271251501315295647071334022249212839072857033078781938326486907114802791031251577102613117718124490
CO_1049664508005173013544081
QM-22_n-tetradecane_train
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane training split 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.
[ "C", "H" ]
2
253,646
253,646
11,160,424
0
253,646
0
0
0
253,646
-15,008.903193
1.466039
0
2025-07-02T10:26:21
[ [ 0, 0, 0 ] ]
[ 0 ]
2025
[ 0.3181818181818182, 0.6818181818181818 ]
Apache-2.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
null
9388467828308186822617759717616594863305576282735587252079220484188015252902883645071795412790498198381413285939095135733209223099338533288084804612883610
DS_gtkq8hnj6tdg_0
QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0
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Cite this dataset

Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. QM-22 n-tetradecane train. ColabFit, 2025. https://doi.org/None

View on the ColabFit Exchange

https://materials.colabfit.org/id/DS_gtkq8hnj6tdg_0

Dataset Name

QM-22 n-tetradecane train

Description

The n-tetradecane training split 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.

Additional details stored in dataset columns prepended with "dataset_".

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

253646

Number of atoms

11160424

Elements included

C, H

Properties included

energy, atomic forces

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