Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | 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
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | 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
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C7H6O2
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,442.860047 | null | null | null |
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MD_7312335265665211248144352
| 2024-08-16T14:44:13 |
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CO_1000239717808185467530121
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QM-22
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[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
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Includes 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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10.60732/999055f6
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Molpro
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DFT-B3LYP
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MD_7312335265665211248144352
| 2024-08-16T14:18:58 |
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CO_1002290452103649568672966
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QM-22
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[
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"Apurba Nandi",
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Includes 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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10.60732/999055f6
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Molpro
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DFT-B3LYP
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MD_7312335265665211248144352
| 2024-08-16T15:17:02 |
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CO_1006479160389579106706673
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QM-22
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[
"Joel M. Bowman",
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"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
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Includes 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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10.60732/999055f6
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,443.553663 | null | null | null |
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MD_7312335265665211248144352
| 2024-08-16T15:03:23 |
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CO_1008660569298464794011708
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
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CC0-1.0
|
{'source-publication': 'https://doi.org/10.1063/5.0089200', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': None}
|
10.60732/999055f6
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DS_2qq05tdbyovn_0
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QM-22__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
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C7H6O2
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| null |
[] | null |
[] | null | null | null | -11,442.14922 | null | null | null |
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MD_7312335265665211248144352
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[
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Includes 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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[
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DFT-B3LYP
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[] | null | null | null | -11,443.07726 | null | null | null |
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MD_7312335265665211248144352
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[
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Includes 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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DFT-B3LYP
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[] | null |
[] | null | null | null | -11,443.374945 | null | null | null |
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MD_7312335265665211248144352
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[
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Includes 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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DFT-B3LYP
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[] | null | null | null | -11,442.775489 | null | null | null |
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MD_7312335265665211248144352
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[
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Includes 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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MD_7312335265665211248144352
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[
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Includes 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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MD_7312335265665211248144352
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[
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Includes 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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DFT-B3LYP
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MD_7312335265665211248144352
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Includes 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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DFT-B3LYP
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MD_7312335265665211248144352
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[
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Includes 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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DFT-B3LYP
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MD_7312335265665211248144352
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[
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"Paul L. Houston",
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Includes 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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MD_7312335265665211248144352
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[
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"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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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Includes 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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MD_7312335265665211248144352
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Includes 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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Includes 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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[
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Includes 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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[
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Includes 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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MD_7312335265665211248144352
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Includes 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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MD_7312335265665211248144352
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Includes 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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[
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Includes 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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MD_7312335265665211248144352
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[
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Includes 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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DFT-B3LYP
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[] | null | null | null | -11,441.980688 | null | null | null |
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MD_7312335265665211248144352
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[
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Includes 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__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
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DFT-B3LYP
| null |
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[] | null | null | null | -11,443.293188 | null | null | null |
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MD_7312335265665211248144352
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[
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"Apurba Nandi",
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"Qi Yu"
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Includes 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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C7H6O2
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,443.365548 | null | null | null |
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MD_7312335265665211248144352
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[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
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Includes 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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C7H6O2
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DFT-B3LYP
| null |
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[] | null | null | null | -11,442.449377 | null | null | null |
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MD_7312335265665211248144352
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| null | null | null |
[
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[
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
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Includes 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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Includes 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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MD_7312335265665211248144352
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[
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Includes 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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Molpro
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DFT-B3LYP
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[] | null |
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MD_7312335265665211248144352
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[
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Includes 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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DFT-B3LYP
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[] | null | null | null | -11,442.213665 | null | null | null |
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MD_7312335265665211248144352
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[
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Includes 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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10.60732/999055f6
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DFT-B3LYP
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MD_7312335265665211248144352
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[
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Includes 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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10.60732/999055f6
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DFT-B3LYP
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MD_7312335265665211248144352
| 2024-08-16T15:32:01 |
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PO_1290167897891866477338289
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[
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[
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CO_1068128988033870716421519
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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"
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{'source-publication': 'https://doi.org/10.1063/5.0089200', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': None}
|
10.60732/999055f6
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DS_2qq05tdbyovn_0
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QM-22__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
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C7H6O2
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,443.331312 | null | null | null |
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MD_7312335265665211248144352
| 2024-08-16T14:12:42 |
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CO_1068155780939863903078108
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
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10.60732/999055f6
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,442.109802 | null | null | null |
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MD_7312335265665211248144352
| 2024-08-16T14:16:34 |
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CO_1068267378900310262174003
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
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|
10.60732/999055f6
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DS_2qq05tdbyovn_0
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QM-22__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
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C7H6O2
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,443.514253 | null | null | null |
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MD_7312335265665211248144352
| 2024-08-16T15:15:33 |
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PO_1260349220687600099244273
| null | null | null |
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[
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CO_1072587928190522164418421
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
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10.60732/999055f6
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DS_2qq05tdbyovn_0
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DFT-B3LYP
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[] | null | null | null | -11,443.508805 | null | null | null |
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MD_7312335265665211248144352
| 2024-08-16T14:50:06 |
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| null | null | null |
[
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[
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CO_1073116776536593209533597
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
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|
10.60732/999055f6
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,443.287735 | null | null | null |
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MD_7312335265665211248144352
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|
[
"Joel M. Bowman",
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Includes 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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DFT-B3LYP
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[
"Joel M. Bowman",
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"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
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Includes 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__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
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C7H6O2
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Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,442.475153 | null | null | null |
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MD_7312335265665211248144352
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PO_3052543821133722410718159
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QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
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DS_2qq05tdbyovn_0
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QM-22__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
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C7H6O2
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| 1 |
Molpro
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DFT-B3LYP
| null |
[] | null |
[] | null | null | null | -11,442.322274 | null | null | null |
{"basis-set": "6-31+G(d)", "hash": "731233526566521124814435256712752427744653645516470277769900918764648453788962701216311375095735736949877667963961907625928892405925738632836452121667075", "id": "MD_7312335265665211248144352"}
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MD_7312335265665211248144352
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PO_1282596276372718383624011
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[
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CO_1078606112103149304847277
|
QM-22
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
Includes 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 | 6,762 | 6,762 | 101,430 | 0 | 6,762 | 0 | 6,762 | 0 | 6,762 | -11,442.705039 | 3.16179 | 0 | 2023-12-02T00:57:56 |
[
[
0,
0,
0
]
] |
[
0
] |
2023
|
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
CC0-1.0
|
{'source-publication': 'https://doi.org/10.1063/5.0089200', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': None}
|
10.60732/999055f6
|
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|
DS_2qq05tdbyovn_0
|
QM-22__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_2qq05tdbyovn_0
|
End of preview. Expand
in Data Studio
Dataset
QM-22
Description
Includes 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/10.1063/5.0089200
Original data link
https://github.com/jmbowma/QM-22
License
CC0-1.0
Number of unique molecular configurations
6762
Number of atoms
101430
Elements included
C, H, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22. ColabFit, 2023. https://doi.org/10.60732/999055f6
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