Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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| The Tropolone 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. | [
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| The Tropolone 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. | [
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| The Tropolone 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. | [
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| The Tropolone 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. | [
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| 2025-07-01T14:52:09 | 5759982854278133080361122840314064333001731867838915635482545930165620330494851560495797583890312147273601998963140494442165680427834800635965859184070838 | CO_5759982854278133080361122 | QM-22_Tropolone | [
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| The Tropolone 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. | [
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| The Tropolone 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. | [
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| 2025-07-01T14:52:09 | 9995870083565860241857941585727129563662401409468901424717264139991475784677464566204051118564250710419401527668897984880763616326340296265821388915453172 | CO_9995870083565860241857941 | QM-22_Tropolone | [
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| The Tropolone 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. | [
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| 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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| 2025-07-01T14:52:09 | 777198172809028202210482808769912431824435699989039299389729512298574260347655571584784697533373999485113741780167212324849564057714275058394860034776800 | CO_7771981728090282022104828 | QM-22_Tropolone | [
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"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Tropolone 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. | [
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| 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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| 2025-07-01T14:52:09 | 4400925143887228615340808717834322637634656155235904910119048483888093886941565972493983646503343541510006019856183198987899649459425312986306525307168000 | CO_4400925143887228615340808 | QM-22_Tropolone | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Tropolone 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. | [
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| 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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| [
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| 2025-07-01T14:52:09 | 3822831376446220228657009567122935080163486379820747902823756479339727083308954888104483810111239354843927956538465739064932927667178968156353875701647624 | CO_3822831376446220228657009 | QM-22_Tropolone | [
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"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Tropolone 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. | [
"C",
"H",
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| The Tropolone 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. | [
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| 2025-07-01T14:52:09 | 5412186670039284732541079094777812882332942559455069928627644700164069025382763838454366267788816648462597573909434553800015599320383629425968513653670026 | CO_5412186670039284732541079 | QM-22_Tropolone | [
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"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Tropolone 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. | [
"C",
"H",
"O"
]
| 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22 Tropolone. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_59dh6cfjgbql_0
Dataset Name
QM-22 Tropolone
Description
The Tropolone 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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu
Publication
https://doi.org/10.1063/5.0011973
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
6768
Number of atoms
101520
Elements included
C, H, O
Properties included
energy, atomic forces
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