chemical_formula_hill
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string | chemical_formula_anonymous
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int32 | nsites
int32 | cell
list | positions
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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 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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| 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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| 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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| 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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| 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 | 3472400995867822688909521737427680722439884212726129072526560863438028579452643595102473812690398772649932586687594874713884621898815967263264028052365877 | CO_3472400995867822688909521 | 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. | [
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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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C3H7NO | C3H7NO | A7B3CD | [
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| 0 | 9540381912199613348296085103245619221227816827278041818840718053417850526169723380517524923070715289009615577892849660870923712454500611211339900851966853 | 1 | Molpro | DFT-B3LYP | null | [[0.14444458645716013, 0.05985528609331947, 0.09579931098956546], [-0.028333558966854834, -0.27798769469113843, -0.11739657916756731], [-0.055792942793171506, -0.01655790560313477, -0.24024389744672558], [0.17709759905961533, 0.3942529883827151, -0.0077133100635720965], [0.40217198671464915, 0.13827393840630245, 0.07615608136100184], [-0.10289555624805179, -0.12043048112590568, 0.24497472761904981], [-0.03095608438846935, 0.16542478983007622, -0.25572193964096024], [-0.5078957566526774, 0.2627667628323561, 0.023705572928711578], [0.22728553653992445, -0.03219021399864089, 0.2186980513358142], [-0.06762001822398206, 0.05507303385390477, -0.09610784339210833], [-0.05517587798808573, -0.20126597059214124, 0.1610024920602949], [-0.09708486266682745, -0.4278315981927989, -0.10253560177841842]] | null | null | null | null | null | -6,758.117914 | null | 0.572334 | 0.327425 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T19:28:39 | 10223352385091471168039725257386816139700722741084145693971308379445559644048074176559245964276359620372164315232253532989033507223280446800766651357303975 | PO_1022335238509147116803972 | null | null | null | [
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| [
"DS_24d0nebgteu4_0"
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| 2025-07-01T19:28:35 | 9200422960959115896314086393743612399281931607759545613991541023086757600022518645529973886452314195261350312893841319241735702430453875082311229233314183 | CO_9200422960959115896314086 | 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. | [
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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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C3H7NO | C3H7NO | A7B3CD | [
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| 0 | 10708127629626499876385614215565036284819969873940723859467879267660780142909833177153887943660514173363942053967832233148017464555349283074181339773887651 | 1 | Molpro | DFT-B3LYP | null | [[-0.8454816271016826, 0.39924092889049173, 0.3290498073119857], [-0.008278952801567385, 0.49113216278118066, -0.15128372138019408], [-0.19463252393746927, 0.03707531037223654, 0.04977656094358527], [-0.5708877888385162, -1.0968326910399522, -0.2863694916268867], [4.7276934262317, 1.788356649272736, -1.775089755963392], [-0.060163818495862366, 0.36910759757547007, -0.21895516167126658], [-0.9546506755347733, -1.1051116438415194, 1.2108868358466383], [-0.9851953833865186, -0.8046525058318411, 0.7447972197385218], [-0.7795071150245961, -0.49905116111311465, -0.9425664897685101], [-0.20733377450881796, 0.40654286241734, 0.4172900744392505], [0.033012967072088575, 0.31526869333173685, 0.09826757020990852], [-0.1539062468018086, -0.3021046441565738, 0.5262020125368885]] | null | null | null | null | null | -6,758.459443 | null | 5.357261 | 1.253142 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T19:28:39 | 4187941827462091405958886334873593287787205888703028460639337574325021546714326734587967666015677817513917834630443415206724118978687122813705294547195571 | PO_4187941827462091405958886 | null | null | null | [
"QM-22_N-methyl_acetamide_5099"
]
| [
"DS_24d0nebgteu4_0"
]
| 2025-07-01T19:28:35 | 3326437243567215986155342900905279401967487396683417834513746271133229996505884511223104460328954177125006281177805042523908785924338450857946637693076023 | CO_3326437243567215986155342 | 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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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301 | DS_24d0nebgteu4_0 | QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0 |
C3H7NO | C3H7NO | A7B3CD | [
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| [
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| [
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| 4 | 12 | [
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| 0 | 3270719012760870622121551585850957042769889359917792965633626064522230440666877528941993092627593734240462911341915739430069747031636664449682976862735571 | 1 | Molpro | DFT-B3LYP | null | [[-0.06895699196833455, 0.18902751862460687, 0.24425481867978305], [0.18465664292191603, -0.2222461739650574, -0.13287462136180198], [0.06777428442525349, 0.06540886933909137, -0.34108257101115813], [-0.4951945060813286, 0.005502161178681429, 0.1667617635744287], [0.22939384129063414, -0.17802319626724397, -0.14871261802567], [-0.03568691456079357, -0.05095926848666632, 0.23505026867058706], [-0.6369651450497837, 0.960204258780545, -0.09276540903122708], [0.7338443194482493, -1.2761928610515487, -0.12176745487025817], [-0.23906118990364453, 1.00782109290633, 0.390602021619291], [-0.11806506603974357, -0.32457608747511385, -0.1227444741449773], [0.1694871331302242, -0.004319453635600374, 0.13220613448962576], [0.20635675523409883, -0.17025846413658144, -0.20877359238735144]] | null | null | null | null | null | -6,758.005408 | null | 1.477167 | 0.561776 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T19:28:39 | 7232020827132663451541799596295457179449060284800421255483209221792576093862258015424972000310751637346527608745637314473425460697514540350553615180577211 | PO_7232020827132663451541799 | null | null | null | [
"QM-22_N-methyl_acetamide_5122"
]
| [
"DS_24d0nebgteu4_0"
]
| 2025-07-01T19:28:35 | 11524613503940009677659769738608050108788816172967764821617465145668946987829872395478848718505087233945094342097815938610049190639587761652564533529373518 | CO_1152461350394000967765976 | 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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| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301 | DS_24d0nebgteu4_0 | QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0 |
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