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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| 2025-07-01T19:28:35 | 470582713649776565121129838104451440789448746198476978616800744527325070560789571749838462445589809543301215516893140409675509545168979744825984595515847 | CO_4705827136497765651211298 | QM-22_N-methyl_acetamide | [
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| The N-methyl acetamide 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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| 2025-07-01T19:28:35 | 7541124209051396095189005485074369187377265004914980624894922493064644492348507615856121348997062012319677747854459006953378801454715029596515592770280128 | CO_7541124209051396095189005 | QM-22_N-methyl_acetamide | [
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| The N-methyl acetamide 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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| 2025-07-01T19:28:35 | 4408738445546021559641442927312091904537875486379198266095265968158673709011407762768532567870248983588846176191999137083109842245195042626871292574184178 | CO_4408738445546021559641442 | QM-22_N-methyl_acetamide | [
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| The N-methyl acetamide 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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| 2025-07-01T19:28:35 | 11800125076385011844805508339736350558450963067571937071383838775252148929278942647616362701689550854805757697655693198325964602232025106358384132894923557 | CO_1180012507638501184480550 | QM-22_N-methyl_acetamide | [
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| The N-methyl acetamide 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 N-methyl acetamide 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 N-methyl acetamide 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 N-methyl acetamide 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 N-methyl acetamide 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 N-methyl acetamide 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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| 2025-07-01T19:28:35 | 2531947674190179967791800241655426965160084937883375407469362264904652180248320539889067919333209465413800086734960160810442735632921551569985812939277239 | CO_2531947674190179967791800 | QM-22_N-methyl_acetamide | [
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| The N-methyl acetamide 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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| 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 | [
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| 2025-07-01T19:28:35 | 2238798896434791853315314834053254278053391036730595229670776055930342973606532139935675328353537083951067430454411046641047225144839864079658585040577642 | CO_2238798896434791853315314 | QM-22_N-methyl_acetamide | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The N-methyl acetamide 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",
"N",
"O"
]
| 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 | [
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Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 N-methyl acetamide. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_24d0nebgteu4_0
Dataset Name
QM-22 N-methyl acetamide
Description
The N-methyl acetamide 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
Apurba Nandi, Chen Qu, Joel M. Bowman
Publication
https://doi.org/10.1063/1.5119348
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
6607
Number of atoms
79284
Elements included
C, H, N, O
Properties included
energy, atomic forces
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