chemical_formula_hill
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int32 | software
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string | adsorption_energy
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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
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int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
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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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| 2025-07-01T14:52:09 | 3826213698798081238096146356361916497233482621621014143209846535402264031503626684646567935444986870515916842365068968886958074233973377937550291961529635 | CO_3826213698798081238096146 | 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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| 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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| 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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| 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 | 8664548138737561607257849039931666123938044228276346149090752169717049254227695825890706516895246284169689618440450115175236015157833110733279737790792935 | CO_8664548138737561607257849 | 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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| 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 | 110529011621303188098106334013551354075623328904367967667752726949409754991876344601654136282781283051870489397568479505847350651170209773985786253763652 | CO_1105290116213031880981063 | 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 | 12374822375438130504029205593934385916899480906197078881324687850275299554108193795216765421353054759865837257103889142027378648207863267327356357288771976 | CO_1237482237543813050402920 | 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 | 7057784675073096484620735554594395340374645659794906516736493910413732835862243492414001107983415682071501985564792858974731598012868733665775293885759965 | CO_7057784675073096484620735 | 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 | 10972275828689035135804938107582230084805061319161471044749357655866611614132868259148951807690767183460619764388509415775400250585012011553833554539907045 | CO_1097227582868903513580493 | QM-22_Tropolone | [
"Joel M. Bowman",
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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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"H",
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| 0 | 2792554787372325209424196406230777447351614464424825919023322934968846924691778826987062187328193752367580556032157651684153980381606178878089848841156111 | 1 | Gaussian 16 | B3LYP | null | [[0.16261200276022694, -1.3161786604211065, 0.9151996656629564], [-1.5725176648671524, 1.3602473719176482, -2.2116733899749907], [-1.815204110500676, -0.6339569541249906, 1.0856278226209366], [1.1414619030677802, 0.9807062369295199, 2.0326577478129004], [5.314928290198281, 2.581331203668329, -1.3398379534894367], [-1.691981411131757, -4.191906340389147, 1.1939946868074154], [-2.689410104279101, -0.9314798921038026, -1.797766887550294], [0.5343935478244021, 1.4708716648493994, -0.5719933632809615], [-2.7327743334565033, 3.0836373816282707, 0.70910002076431], [-0.2801422793022295, 0.7409817023604081, -0.8472813994498495], [0.8431727762893203, -0.11866670422470221, 0.06903412506897026], [1.1072456596257745, 1.7653195632162004, 0.5426725006259694], [2.682108170752253, -0.9362570021365082, 0.8204545070487458], [-2.3110105391803812, -2.7203353354273165, -0.1306840413037475], [1.3043413005768778, -1.1334760560486286, -0.46998226658686604]] | null | null | null | null | null | -11,441.302638 | null | 6.058622 | 2.787916 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T14:52:12 | 2595637764857347341846252897512038175057674537277462138722513516060689064428379956699043359110381230068857903913895346173744518841266097476240685196647464 | PO_2595637764857347341846252 | null | null | null | [
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| [
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| 2025-07-01T14:52:09 | 4207020621909808902705145974696374567969335734325904843782004912530835090992609372184955307693892351201037995222650403295590006873742208453043677253154745 | CO_4207020621909808902705145 | 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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| 0 | 6387752750470507426315603267734101305037214222272427543056916850520665695059489829269714481411974217993831439155373267511041728749563718844254345505516469 | 1 | Gaussian 16 | B3LYP | null | [[3.3139259668862797, 4.574347679961178, -0.9702624151034431], [-4.700861391623888, -5.3030189394601255, 1.3288130623052374], [-0.9794926761461843, -2.875172321643463, -0.6253951799544256], [-2.1027511674639343, 2.7197594082759027, -2.098488278102134], [5.747691264625056, -1.7511939213864454, 1.3817520803748873], [6.7838510587049505, 1.7253903281204424, 1.8117742586257408], [-4.727081503633324, 3.5289524826318335, 0.1272387628086853], [-0.45049330315957375, -0.5501852646278886, -0.9164800751335094], [-1.329183301188289, -2.5216456103964076, -1.2461006673901993], [-0.9489119728474755, -1.412836719931083, -0.27526232513534293], [0.11812163031354309, 0.10379030021542615, -0.1576189200457413], [-0.4227459557575505, 1.1739040851951645, -0.014727280014713658], [1.3049686497953816, -2.1177407000208093, 0.8383493863962331], [-0.7825101637426802, 1.9961789334189133, 0.9835961571000048], [-0.8285534826154966, 0.70845210271897, -0.17010419793530998]] | null | null | null | null | null | -11,441.336043 | null | 7.2305 | 3.527953 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T14:52:12 | 7584507168692403220850208642945779190012704802082767668379734443451569692728196480555262273158128967403206412841106046034676500864409876256587486900904673 | PO_7584507168692403220850208 | null | null | null | [
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| [
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| 2025-07-01T14:52:09 | 3371864683626405707202445746939003985829994373362675395764115836833395419503265084301408596700121161434966790338728387361153898118015061780652179631994000 | CO_3371864683626405707202445 | 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. | [
"C",
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"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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C7H6O2 | C7H6O2 | A7B6C2 | [
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| 0 | 3709848143348424519584777039617664618389530875885749307916622056702972278480293981630391870341893283696620856829255503837841120970842773976935723592166387 | 1 | Gaussian 16 | B3LYP | null | [[-1.151365793189407, -1.6398651461355551, -0.6107861706940201], [-0.08583885659413935, 4.015364099654108, 1.7367597471541478], [2.0267596367176224, 2.43725685609422, -0.03567148794066642], [0.9527069213987531, -3.330848969165757, -2.084290645378452], [-2.6118296316596927, -3.958486151245327, 0.47841548558970476], [1.0753536936162587, 0.6625476234272979, -1.047282387191565], [0.2976823463867925, -0.6673967243539302, 0.5783902684270172], [-0.8888458562790852, 1.1943700678971758, 0.5455418519696182], [3.569457644879005, 2.148794486336751, 0.1126348957549888], [-0.2332042164620388, 1.4883088877997814, 0.787626659418183], [-0.5739679706572359, 0.6109250102751643, -0.4579083652340211], [0.4990717299399508, 0.5063376680198357, -0.5931226906484399], [0.41592738966135273, -1.6489719942172791, 0.0722582886755434], [-3.576872706953452, -1.9879102650307638, 0.94575465792812], [0.28572157358154665, 0.17064927184646908, -0.42937940241222244]] | null | null | null | null | null | -11,441.920332 | null | 4.766566 | 2.453519 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T14:52:12 | 11160476282954820355517360438183743027855557713344975926870176403633218239241971169314332646087838426154730949770857937813728069892204037569166688803912621 | PO_1116047628295482035551736 | null | null | null | [
"QM-22_Tropolone_587"
]
| [
"DS_59dh6cfjgbql_0"
]
| 2025-07-01T14:52:09 | 5572092715661716253070746088136955766573528414473684781210625525081582619339563562198981139566906087712831282555456147967053460835015069877222504346792111 | CO_5572092715661716253070746 | 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. | [
"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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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0011973', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2379836266674712686147889274952550966050667157771819261924170896106882200248956226623569840909766150546217779315533619913555470508688289957470740587758898 | DS_59dh6cfjgbql_0 | QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0 |
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