Datasets:
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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]
| [
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| 2025-07-01T18:47:52 | 4497704770408777878062226213983259697327164313950655393463644146955872058473264515381137996670983961420431933080599431702045538982914821468830898239402487 | CO_4497704770408777878062226 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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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| 4 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
C2H5NO2 | C2H5NO2 | A5B2C2D | [
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| 0 | 7849288807553833990409725536282516356481141276528470853055172508106510052558640729645956111156801410677651077309422838528475617956974623669229499773261891 | 1 | Molpro | B3LYP | null | [[2.495821448303569, 1.7261359480932543, 1.8294943029451203], [0.4549824496165728, -0.10166142663788023, -0.09888463501499428], [0.5193628776138545, 0.1365770101923166, 0.004422297769781335], [0.4177014509759743, -1.7998237702339128, -2.5465236064547825], [-0.3028245530958405, -0.11184299592179539, 0.2808673304482053], [-0.5651799393914728, 0.24734014270521193, -0.08777746852345046], [-3.675135134956652, -2.1141668663580213, 1.774421269091216], [0.8353514798848581, 1.758429006226076, -0.9221519291335895], [-1.0759553318012172, 0.9130502232585744, -0.17118406134421008], [0.8938183701667347, -0.6551171347327235, -0.06211785704530062]] | null | null | null | null | null | -7,735.886815 | null | 4.596182 | 1.8036 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:57 | 5641748764026099527762787933973402091592738775161841792865162073037299691165576642494520362633599342120710325207920030088015157707920251610168514639682105 | PO_5641748764026099527762787 | null | null | null | [
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| [
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| 2025-07-01T18:47:52 | 13113771929942118817138526647779504123715701554993338068769439871424406434167578244098788556022797049972644065582615366327611617359412274509114859480226622 | CO_1311377192994211881713852 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| 2025-07-01T18:47:52 | 7804955383295527466511512720385914275266403782299034334934985362040243240676372004907051582236257821368302542020527213842582392106187578142910523560075582 | CO_7804955383295527466511512 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| [
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| 2025-07-01T18:47:52 | 10328608769086162526862240046078293781748713379409548471276088284778877107312106333069795227209483602807764894566459703351644349474930871446200385584208821 | CO_1032860876908616252686224 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| 2025-07-01T18:47:52 | 5220740427705152941533031722449083442766488413755249514568396691834466288973853771513688270324827000855222923447765623605422578932096959379710400447766750 | CO_5220740427705152941533031 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 3482409836110918453459514403250249814746796099319685076309142244483871211280327792065871997832772794584994466614874753077959319979631911277633493076625143 | CO_3482409836110918453459514 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 0 | 1664970012418948724741227234751154359781195627489667231659491825291231207191315815687334163749006016366163807081223838615138468626075382230496871066207285 | 1 | Molpro | B3LYP | null | [[1.8890924787029875, 0.8971093824605253, -1.264777162157462], [-1.3054520172260322, 0.11024891184199051, 1.1371990137059795], [-0.42731737752189414, -0.7548759448882559, -0.80773782985727], [6.333913113869953, 2.7821909399304556, -2.0228926972724177], [-0.018306255884211108, 0.6995458006988987, 0.74675125828796], [0.10073582943025157, -0.629714633590026, 1.016665688445893], [-4.245200170721721, -1.9102269482771752, 0.8727353226596376], [-2.4214651392907336, 1.5260012629771038, 0.6423130400271937], [-0.8504695676094595, -2.537473322646858, -0.07888145091679731], [0.9446233724521295, -0.18321682504338255, -0.24322637733797342]] | null | null | null | null | null | -7,735.90761 | null | 7.207714 | 2.613485 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:56 | 12401839876036663132906132210661418380288228728705463584250198077208200970868041493691070744822738399795936622992799783881350558701545737034843973401566630 | PO_1240183987603666313290613 | null | null | null | [
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| 2025-07-01T18:47:52 | 4644205906107785091587231751633240552056440152285004808304976157329680584017601513622148997831476470533693722327682095768745884584934963074854631067285588 | CO_4644205906107785091587231 | QM-22_Glycine | [
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"Chen Qu",
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| 2025-07-01T18:47:52 | 1602816116570788196819412621283268498827951745599709263566420313585809039060119841082586696021415823631082371342817268031823897667225278019127489278895904 | CO_1602816116570788196819412 | QM-22_Glycine | [
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"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 6177823433286670501792013755227232687295657236820238044595805023612744125813748090509580892306835129285657963536963432368914274771959139939571549564281851 | CO_6177823433286670501792013 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| [
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| 2025-07-01T18:47:52 | 13035607666392823093917926772928861783164572819125426531232980069133937407809543702223702765701049355871010555552025115940514343734649711624741297557239848 | CO_1303560766639282309391792 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 0 | 10447445877766230157202831759469810813448342809751961596315223512528784451544249116459773662692861056378746797179548205877782234522238182341579288333749247 | 1 | Molpro | B3LYP | null | [[-3.336983621769651, 2.148054008570648, -0.028333558966854834], [1.7273700777034258, -0.9727512431506223, 0.167430250446605], [-0.02730511762504522, -1.0597059586006252, -0.5479021248490713], [2.307205306215686, -0.580298027116074, 0.30621840952381224], [-1.1582820612130766, 0.304264370974374, -1.1006893460717384], [-1.1457864989100897, -0.41826709371396964, 0.43564775239055203], [0.28292421313182453, 0.2651321779185182, 0.13724549706449282], [1.9432399153492632, 0.8699585310367516, 0.669515313518058], [-0.2155098831762044, -1.4206888695757993, -0.7057164487497564], [-0.377335128309947, 0.8648163243277035, 0.6660186129559054]] | null | null | null | null | null | -7,735.88527 | null | 3.968677 | 1.787092 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:57 | 3537906528294285039863576793969622886928121367860080114600404970752201725602056002335506482733438032605724360831414752356093011299455527268653615215537519 | PO_3537906528294285039863576 | null | null | null | [
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| 2025-07-01T18:47:52 | 9314087327978322019735438351496183293364938283272245141088933264028812873270571518129355272976923291620536254125107557704740626342156578292915406467432990 | CO_9314087327978322019735438 | QM-22_Glycine | [
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"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| [
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| 0 | 4652144645830864220996919418444947936426337951984649521334108180942798831173295540303935310476427758514203279598382828179946278418449615531082823902534226 | 1 | Molpro | B3LYP | null | [[-0.007456199728119695, -1.7892308244132742, 0.020517404769101775], [0.1679444711175098, -0.3195881469673372, -0.7799184915613199], [-0.8242957354604047, 0.8855394173651672, -0.3115148824341318], [-0.10263844591259937, 1.2902310853672498, 2.810164544427677], [0.13647416605813564, 1.7094237762888482, -1.315273632040314], [-0.23479315833513462, -0.7454657066106979, 0.35409235398504973], [-3.6508639192899452, 2.943553386460384, -3.791349006581138], [4.497888208404342, -2.152424884273339, 0.6709551313965916], [-0.8801401003206667, -1.2201428079229248, 2.0421245503642576], [0.8990634210099636, -0.6022038276966188, 0.29927643046659735]] | null | null | null | null | null | -7,735.880697 | null | 6.030559 | 2.473226 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:57 | 4397939472838005811293372353212648574544582344294511999900050000484485024993352233635068524676542228892379016912146048454859684037883748829802015751738277 | PO_4397939472838005811293372 | null | null | null | [
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| [
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| 2025-07-01T18:47:52 | 4117369589136117741453169402282797965768227156502893931706008210864202222649366763267813033601917247687155159798317148890635033741699895318932180596276105 | CO_4117369589136117741453169 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 3658457173391938511340788406862925057188185478865677131846338611359218552169870776533196258415969733760618755904641738252159636292770860448416776632453654 | CO_3658457173391938511340788 | QM-22_Glycine | [
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"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 7954776076930459061629824926633298405919210674530400421769951209556458803596649756578151741649384663034749056360929414643755115557491201792248045102271133 | CO_7954776076930459061629824 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 10856474267041180478341234885866121243525015512478043461580171014684828638231021816077766367630705147726559551573234220547689383608037764016472038210338088 | CO_1085647426704118047834123 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 3225113010995933490886009610623101711358577092434461117457079875091448229608174954313280106313038006440558772227394927715860504108314588364448371024744578 | CO_3225113010995933490886009 | QM-22_Glycine | [
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"Chen Qu",
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]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 11357790862662657699535201029164508222937773080633592174287120699687911681992122060709794578076616894469368720192202242675433300676876278225391500350129568 | CO_1135779086266265769953520 | QM-22_Glycine | [
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"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 12817402402067283552823693568936928073345021348606304885930868110354685699356277500142124720454856718841579958090111044951738521921715975274807587129196773 | CO_1281740240206728355282369 | QM-22_Glycine | [
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| The Glycine 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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| 2025-07-01T18:47:52 | 10136316083899182376971304368863076605928142205314740269414326617004261649964015858174469815789613653991168988644306655560517124561708580822249675359371771 | CO_1013631608389918237697130 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 7258793340478519348399422758421662548016967479871738136380039053235081001448523855392487031996906386768053575444412585032109449777827222972899000610519078 | CO_7258793340478519348399422 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 2126038161251272811211577490561875221464141239730516305516215345405831134758601060879029991242242956087262807411604101760534439884529321132308101020523660 | CO_2126038161251272811211577 | QM-22_Glycine | [
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"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 11276353330922118014731027337533477740621828077653703503729425900309918748178615704322440694545114415057402099101090586173309798714960331231122362123964032 | CO_1127635333092211801473102 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| [
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| 2025-07-01T18:47:52 | 13163421542045146679844832768569299939361574618053514386954977724349838683128059685982960146311838645834104785556714821493100931449680485947443857261280707 | CO_1316342154204514667984483 | QM-22_Glycine | [
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"Chen Qu",
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 0 | 4905586830870139087077106379819351442980771931305103439451786050390201673264986642074408505754111886170969493242587603009569421115928286578365921773214694 | 1 | Molpro | B3LYP | null | [[2.6928193873272, -3.4227556296765727, 3.028862595763491], [-0.6542429595921853, 0.783877990727287, -0.8722211019887328], [0.2447176172835974, 0.4286543512662467, -0.6543972257934567], [-3.6511724516924877, 1.9985186374715302, -1.260097754052228], [0.762692099086009, 0.26667483993123264, -0.5869314737707461], [0.44649780854664345, 0.7595553529934895, 1.1219266597801067], [-0.8224445410451475, -2.6180002797105506, -2.2792831237855546], [0.6762001822398205, 0.24358633180760683, 0.48372738512015145], [1.0248417971132793, 0.884562398090448, 1.4354984248978577], [-0.7215544454136245, 0.6783599090576207, -0.41821567164687906]] | null | null | null | null | null | -7,735.904413 | null | 5.304766 | 2.172324 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:56 | 3137635736649862515714218506089883970223751706466263863330208333410612477037816973487437214683194128660282373291200489888535263912500525385682513745136357 | PO_3137635736649862515714218 | null | null | null | [
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| [
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| 2025-07-01T18:47:52 | 9886626066737566233174184650302373898602110244701146203371483873948057063906807308641422461769726340589121909188945079341426793751482394777609826734828076 | CO_9886626066737566233174184 | QM-22_Glycine | [
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"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 0 | 9665052736196505249468041673265245112629555813529628367634918338843397233774567885636233160345564202397754604568313628052941963840942669059948214302131261 | 1 | Molpro | B3LYP | null | [[-0.07877860678261635, 0.9773792291887655, 1.0679334893351018], [-0.41590167862780747, 0.593564920425418, 0.8434247444180636], [-0.03470989528607444, 0.7696340781432238, -0.7673715071912428], [-1.0315780879021323, -0.47426572477550305, -1.3906583823949585], [0.15349487026508474, -1.1123621553012772, 0.5240422857190883], [1.0095694431874067, -0.3746097587541515, -1.0371830932149946], [1.1423412204150276, -1.761925706788229, 6.229629161810459], [0.9255457855615612, 1.0101865079924923, -3.33580091422657], [-1.4277851148342855, 0.36237130678661716, -2.279643078255188], [-0.24209509186198291, 0.010232991351005648, 0.14778702081804135]] | null | null | null | null | null | -7,735.896976 | null | 6.57401 | 2.135698 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:57 | 5310472567828510860051742117049566003851071964603113125709077300485242175367679522973577295107210349135791412473607940225385053210674475174189850859353680 | PO_5310472567828510860051742 | null | null | null | [
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| 2025-07-01T18:47:52 | 12444019569526474733273677993156328913537110227753807388927123301313513043261903720316756632043250298094203034837641023718040183095914750598468253285626428 | CO_1244401956952647473327367 | QM-22_Glycine | [
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"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| [
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| 0 | 12069850804631682445336933186202963777086867984266392224342540403556165050219097412638646291731210392635588175626639162119781550935700935546956259078337942 | 1 | Molpro | B3LYP | null | [[-2.433137948520273, 1.6398497195154278, -1.0526097133421388], [0.5208541175594785, -1.8804021493646965, -0.17972012448122984], [1.3673641860029708, 0.09883321294790381, 1.7296840707224974], [-2.418071282862762, 0.10325551071768513, 0.7184691213881956], [-0.35095560789253044, -0.8988063106745112, -0.7349756049242399], [-0.2032200091415795, 0.7839294127943774, -0.563174478774944], [0.36746209142857467, 3.2207183280780742, 1.4323616788053386], [4.480147595258126, -1.6267885144744456, -0.9803617090800134], [-0.95753031129184, -2.1958251088977043, -0.4316368311574945], [-0.37306709674143707, 0.7543617242173511, 0.059803864026228996]] | null | null | null | null | null | -7,735.895736 | null | 4.866135 | 2.369571 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:57 | 9468596325094367755909856877702112773428460110832512412322337022648337597999000452603501910007995895162007824015518187478870870552544224422028705330141525 | PO_9468596325094367755909856 | null | null | null | [
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| 2025-07-01T18:47:52 | 12459550555930368970108982729492730258939420187260746828154354474013179452242937287758104726923014148175163193884753657787652013511686855019510966746888077 | CO_1245955055593036897010898 | QM-22_Glycine | [
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"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| [
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| 0 | 9083437432006720487331201463523850039515166291289276159263515606208022893835418240332566310345389643078097396586414831493659084938780048429991109063805544 | 1 | Molpro | B3LYP | null | [[1.1566365550661812, -0.35866891795610256, -0.13914811354684062], [-0.3528582243748782, 0.5505246502706859, -0.0063763363192196], [-0.7299876644164632, 0.10634083474311398, 0.2526366156155314], [1.0164085781104404, 1.084080018401513, -1.3465382488313262], [0.13524003644796412, -0.33357494921594794, 1.374666119529819], [0.30544707851745506, -1.2256963911686967, -0.030390441650474068], [-2.6231939084866895, -2.8097531678909533, 0.33151806653232874], [0.15426620127144194, 0.17396085296709604, -0.5934106542241466], [1.3082802309160084, 2.1212116895494173, -0.28282136899764354], [-0.3690561755083796, 0.6933237305809505, 0.439607251556519]] | null | null | null | null | null | -7,735.881252 | null | 3.858207 | 1.524639 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:57 | 1696371712609471102729584065244101215555777513515722384505587266181552594357463129916359580357358323273223318562099262902632500942603324548979233936617508 | PO_1696371712609471102729584 | null | null | null | [
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| [
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| 2025-07-01T18:47:52 | 8727893374919898189722416776437402243712834868453002510063942491801358223675341968331562342087465387147839208328500706141474004600933211280464921669331464 | CO_8727893374919898189722416 | QM-22_Glycine | [
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"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 10354266699002140327294829330769531052086124885465318201046355069205853164280636805266721722504894723480951021539170826637877527009249836947032887563409241 | CO_1035426669900214032729482 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 1861454611501799337788386489007052085359003739391185987687497692004516870501276632704484525142306971205014830877412685292095493858042043290039597636954335 | CO_1861454611501799337788386 | QM-22_Glycine | [
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"Chen Qu",
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"Paul L. Houston"
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| 2025-07-01T18:47:52 | 292953030103651851218328332524388759373414018376094352095584413292039797665505007719480570026715880605381122708386430476626812554946325088159958745423548 | CO_2929530301036518512183283 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 2860985047752195348881952899297586186910608537052238667241943372443767963579579458155453487971685997839382821127664698364152061214806123995990019064932570 | CO_2860985047752195348881952 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 11813347177377024504496951608131176313006552845608482060068620209592625225264739466671816108078531493930626201918876038247430908952538792587240064427600158 | CO_1181334717737702450449695 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 11655037797134942057321664441426558062160576373066054184442539310095899865457548284712721989871214266475277183675824978873332703200965005279908377219949677 | CO_1165503779713494205732166 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 0 | 10631729435697534884028181670769256251407446337636298510070787574302002844411019280868562831928774970844579532118087455321654565411995247014500078839336733 | 1 | Molpro | B3LYP | null | [[1.1939689757738703, -2.1917627655975567, -1.1855357567710312], [-0.3614457095789884, -0.2108818971380611, 0.6244181606797063], [0.6584595690936047, 0.18481090912318743, -0.15832854457158993], [-0.12495562302986796, 0.1668646077086097, -3.4548429995410324], [0.03923503719003673, -1.0687048203414593, 2.3433550193802937], [-0.7443858432017978, 1.399811510337064, 0.23952398850745885], [1.5145341420159264, 0.04386302322818, 0.16969282139858613], [-3.0072139055183986, 1.8378246778137783, 2.0501978148974636], [3.625255729878885, -1.5200363031946078, -2.5585563701539553], [-2.7905213147991135, 1.3579025256583224, 1.930795775113367]] | null | null | null | null | null | -7,735.891959 | null | 4.69033 | 2.580442 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:57 | 11657557278326079195277229901963696838101656184383759369596864495608751471002566275317526254766415228554451531876103518333481527316672786226835254500591643 | PO_1165755727832607919527722 | null | null | null | [
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| 2025-07-01T18:47:52 | 8308557912329590952239159305658136750629024710458432574444931578690870290946791573982816154270026158385228158750344651115396814231106174489675160914075957 | CO_8308557912329590952239159 | QM-22_Glycine | [
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"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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| 0 | 6689234460762585326981793344859487057348731867186185941084444730565842464830259807477424228519903084317008097773887382545167010652150209181848534975532335 | 1 | Molpro | B3LYP | null | [[-0.5398288603158659, 1.0456677342849239, 0.3292040735132571], [-0.9158270148814603, -1.0290584066146986, 0.09307394143376997], [-0.5932563880228752, -0.28971192598776796, 0.12608690850585855], [3.337240732105103, -1.1752513433529352, 0.9057997117988166], [-1.369318224552409, 0.3387685779920865, -0.13693696466194996], [0.4110165822542118, 0.3070411625972599, -0.997536679488234], [0.44089280323378105, 0.9477086964775583, 0.5848745910871269], [-0.21031625440006582, 0.8769005100939664, 0.6410274883499317], [0.6553228230010854, -0.9151071059421935, -1.6860267357626793], [-1.215154867415148, -0.10880909396345703, 0.14074219762664553]] | null | null | null | null | null | -7,735.910109 | null | 3.652241 | 1.50255 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:56 | 6941321644567212112345653529067662550914337491069469051192139995346119220273979684299197546582747960503269397755817529192052099534715408279107091012908941 | PO_6941321644567212112345653 | null | null | null | [
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| [
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| 2025-07-01T18:47:52 | 8582902943335362176293208541238611629708545897794573350567873763245301552711866812707414586611995257931634216294459181108695962525291581932533862829859282 | CO_8582902943335362176293208 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| [
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| 2025-07-01T18:47:52 | 6285520131011933063535928296875894834913601667300384779323403412564802514637872211009875937948387899700877761095646512376013962995040803394971031367015690 | CO_6285520131011933063535928 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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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| 2025-07-01T18:47:52 | 3498658101721421491400219172060257441782841426481755089394453985139659846096549538622628052856495396040625329128035057902896474237417625722620865575610659 | CO_3498658101721421491400219 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 5758668285063862509172047889637209441009455576958273720165312178257358626542642653399464993555022254079932076508062500068793214344607375472109847364309235 | CO_5758668285063862509172047 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 6569923720060117055117916058653453306699380872350995057323408262619823511963386399708630013305238969386182511686843236508464799169260799821179762100828542 | CO_6569923720060117055117916 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 2025-07-01T18:47:52 | 6603148738819109474546510684654906854334285113198352373151462270534323925536263593685665029975510809460799250521712324814695964304664567622786775234276416 | CO_6603148738819109474546510 | QM-22_Glycine | [
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| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
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| 0 | 10862170665495729228656393548118961743849637428203842213425613469335041993030737340778667837118344652881855117197916494380295313007398251013154413349334714 | 1 | Molpro | B3LYP | null | [[1.9294073793019244, -0.12305300654752019, 1.0434565854000335], [-0.05723276067170496, 0.5655913159281967, -0.04478862043580864], [-0.48095059349726543, -1.6112590502131205, -0.09158270148814604], [-0.3324950858070479, 4.270294139461875, -2.675181618315165], [-0.59269074528488, -0.9567075582183924, 1.0219107392891218], [-0.8426534134117063, -0.40124638950702046, 1.3822251633921196], [-1.7729814512126822, -5.844015080698944, 1.2238451967534394], [2.957540188708994, 3.7300024805421947, -1.9629345670449176], [-0.5239394415849072, 0.5120095220199158, -0.03460705115189348], [-0.28302705726600547, -0.14141068449882177, 0.1383767825404834]] | null | null | null | null | null | -7,735.904317 | null | 6.228465 | 2.514543 | {"basis-set": "aug-cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "12793381842592515986257877037289462415851405504828339594375168942057034268963211468281813051460089813119595608770667530127906266392256279983139759276338631", "id": "MD_1279338184259251598625787"} | MD_1279338184259251598625787 | 2025-07-01T18:47:56 | 522549466652541220828845755726216790458221843001584025383363160963795904902850232656408800618154879626471366840796872944180170076735918972517518332476871 | PO_5225494666525412208288457 | null | null | null | [
"QM-22_Glycine_20131"
]
| [
"DS_72dnci6w4f0s_0"
]
| 2025-07-01T18:47:52 | 6398335243625529446845828736025907671827357702858134229448987173803026192391626783618476089419953081085381181118368350860914560387840563877894479747436150 | CO_6398335243625529446845828 | QM-22_Glycine | [
"Joel M. Bowman",
"Jeffrey Li",
"Chen Qu",
"Riccardo Conte",
"Paul L. Houston"
]
| The Glycine 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 | 70,099 | 70,099 | 700,990 | 0 | 70,099 | 0 | 0 | 0 | 70,099 | -7,734.947378 | 2.080497 | 0 | 2025-07-01T14:50:41 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2,
0.5,
0.1,
0.2
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0037175', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 317524845263877448535590401624856859377500217094072999834456579914520449000522638454456361650943733212486603664837090203482819395811078352047659563043779 | DS_72dnci6w4f0s_0 | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
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Cite this dataset
Bowman, J. M., Li, J., Qu, C., Conte, R., and Houston, P. L. QM-22 Glycine. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_72dnci6w4f0s_0
Dataset Name
QM-22 Glycine
Description
The Glycine 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, Jeffrey Li, Chen Qu, Riccardo Conte, Paul L. Houston
Publication
https://doi.org/10.1063/5.0037175
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
70099
Number of atoms
700990
Elements included
C, H, N, O
Properties included
energy, atomic forces
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