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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CH4 | CH4 | A4B | [
1,
1,
1,
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| [
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"QM-22_Methane_55"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 3147341199199360851493444699544271932878621703743136354894525977631169039437916535799554332100668605489440122960428469699710538021352383628609734112080027 | CO_3147341199199360851493444 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
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| 0 | 10022936084786435360395932171235298856059160639985094884546042108953645298413937209187253875279653879223295026940785049058192282069645302260220678522255524 | 1 | Molpro | DFT-B3LYP | null | [[0.11179157385470494, -0.1227444741449773, -0.8567944818615885], [-0.17396085296709604, 0.2521223949446266, -0.48573284573668013], [-0.6459125847235274, -0.09482229171484631, 0.019437541360201684], [0.4404300046299667, 0.20789941724681324, 0.1830625588421111], [0.2680118136755851, -0.2423007801303448, 1.139924383261775]] | null | null | null | null | null | -1,101.55984 | null | 1.195813 | 0.763244 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 3306024456508988987809485320144802542711090290863491856279722244212108056426947969896525668904877952376389259350584652268391842959703385332216066499581269 | PO_3306024456508988987809485 | null | null | null | [
"QM-22_Methane_344"
]
| [
"DS_0twwqpqjvftx_0"
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| 2025-07-01T19:11:23 | 7862830677615501421979859191044735960747666723791462562221365956318202829700494504684230424635978912961263443580054849005741263420233966314211527157391805 | CO_7862830677615501421979859 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
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| [
"C",
"H"
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| 0 | 9958124601637142443916292966806957714457869764078923534298463372248164199611625721708356616861068744073322956551772429772275155776373489611265469704191252 | 1 | Molpro | DFT-B3LYP | null | [[0.2069223979720941, -0.1886675641549735, -0.5761842617488356], [-0.08392081349166441, 0.11220295039142876, -0.3703931492527321], [-0.6200472849770156, -0.042526049483827495, 0.13534288058214505], [0.44269257558194786, 0.23170783430970576, 0.35933740482827875], [0.05450739111590948, -0.11256290486106213, 0.4521028138595058]] | null | null | null | null | null | -1,101.567517 | null | 0.640625 | 0.551449 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 13004989109378261396830371326085270412129643263131018090402634892516149098505412861633180139471460415931156107941785691781648564116993964051591281267520616 | PO_1300498910937826139683037 | null | null | null | [
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| [
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| 2025-07-01T19:11:23 | 5373617988760610665339720491868232107538562405679730402544287198968246634232164044688809013956059748777769730473365235650060287476536132524203251335231367 | CO_5373617988760610665339720 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
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| [
"C",
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| [
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| 0 | 6835200074390940055627086003646823968969861770586212391959797446341072784338795490932838668098675450504615346843958337853656171636034329170218295778544848 | 1 | Molpro | DFT-B3LYP | null | [[0.27084002736556156, 0.579321007841355, -0.3567663014737547], [0.24183798152653047, 0.5968559327192089, 0.5535585522290242], [-0.03100750645555983, -0.6769200911790872, -0.8217760541729712], [0.2812787069849291, -0.2284682440830055, -0.24060385191635894], [-0.7629492094214613, -0.2706857611642901, 0.8655362332669702]] | null | null | null | null | null | -1,101.521092 | null | 1.185122 | 0.853345 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 8148695278018014531199387248329695530119705116731559778828931266478384074282431142302270568886896395650139235720842793068793293805672520252791799749494852 | PO_8148695278018014531199387 | null | null | null | [
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| [
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| 2025-07-01T19:11:23 | 4219001748997988501939229006985401826644520553765103291577895905729183542033288296393935496790546571207036127927352744523864871054889450958951756033196374 | CO_4219001748997988501939229 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
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1,
6
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| [
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| 0 | 4317986893318103502888478206387888681919632489889073951306890423220553565500029984508463238183739720294532949084493510197282937503627251813770019393507457 | 1 | Molpro | DFT-B3LYP | null | [[-0.1386853149430263, -0.1330803096301639, -0.07898429505097829], [-0.1649619912262619, 0.018511944152573033, -0.18270260437247773], [-0.08201819700931663, 0.1575572135652327, 0.2287253544184579], [0.21257882535204697, 0.10762638642037597, -0.12392718168805834], [0.17308667782655784, -0.15030670210547492, 0.1567858825588755]] | null | null | null | null | null | -1,101.611033 | null | 0.289597 | 0.258111 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 2645471365810715460702914953024180088190418216297049377932915926534003029395818104050206179364866162427239542754213086071190497475409104089403239777267877 | PO_2645471365810715460702914 | null | null | null | [
"QM-22_Methane_61"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 7660642855396977071826656868176804004318694703546191981949577352169416952927927856261232244110910473073028582746530974007534843458013068288150671005808197 | CO_7660642855396977071826656 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
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]
| [
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| 2 | 5 | [
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| 0 | 12909171709110967626826982416404115129003177493269511533120382200160463046313572427372161624459791894924958727876225009585874670396060712629333834102085798 | 1 | Molpro | DFT-B3LYP | null | [[0.36077722270681223, -0.06977974504178223, -0.11693378056375299], [0.3762552649010469, -0.020414560634920816, -0.05085642435248536], [0.3048814357794598, -0.06376336319219601, 0.0996559660213515], [-0.12012194872336279, -0.03743526484186991, 0.38473990597097624], [-0.9219462408652276, 0.19165004404622135, -0.3169656215457227]] | null | null | null | null | null | -1,101.588271 | null | 0.99357 | 0.498248 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 6070805591081120672652919785425797183573779012892956045331947262252929098377054122197412748526387823855159801924532648926966604211101144328798912104120018 | PO_6070805591081120672652919 | null | null | null | [
"QM-22_Methane_113"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 4076942788966910112271419217371546872507347543219958637949503265853110593748407523443757203569759162821017613528549081840862525767384686227307004428040588 | CO_4076942788966910112271419 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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| [
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
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| [
0.2,
0.8
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| 2 | 5 | [
[
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[
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[
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| [
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[
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| 0 | 12332349013175149434037891305952246619735212688640844084173880915446314384954165772636985774605989278352473498850746436021123272361758312210343079116974004 | 1 | Molpro | DFT-B3LYP | null | [[0.48115628176562747, -0.21880089546999515, 0.26657199579705165], [0.5098497952021156, 0.05702707240334304, 0.044942886637080084], [0.5319098619839319, -0.12927507666546836, -0.004062343300147971], [-0.13431443924033545, -0.09518224618447968, 0.3352718774299338], [-1.3883958114429775, 0.3862311459166001, -0.6429815268993699]] | null | null | null | null | null | -1,101.557149 | null | 1.57805 | 0.721189 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 3923742128909527815854870301005435287944092068051842763485317497115380813133644191850894235465061979911881174371674527330698225772852423723019488124458330 | PO_3923742128909527815854870 | null | null | null | [
"QM-22_Methane_95"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 10028401128964129840889576277645621997288657136037062004477908157692072528616551056227287940905030936242272159488174823088867831301995176632337517662646711 | CO_1002840112896412984088957 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
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| [
0.2,
0.8
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| 2 | 5 | [
[
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[
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[
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| [
[
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[
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[
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[
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| 0 | 13385324072713527408960640937844801197805542591180546639053770620787045565450080030143338994493943711513739487503637152055310687200606658540096956131561348 | 1 | Molpro | DFT-B3LYP | null | [[0.49617152535604775, -0.5606547974875105, 0.6513633238351183], [0.3527039581736067, 0.38535697077606196, -0.06592309000999619], [0.2180809865307284, -0.2352045348718585, -0.049622294742313826], [0.2815358173203816, 0.03337292154172193, 0.16033400518811866], [-1.3481837549782216, 0.37728370624285645, -0.6962033663380175]] | null | null | null | null | null | -1,101.557993 | null | 1.563535 | 0.746543 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 9122703925682548645918586626530447544972301784731757460814547617223980752234753602165862290404082423145956806471784215988118747577358860464913256747152084 | PO_9122703925682548645918586 | null | null | null | [
"QM-22_Methane_218"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 11065770124716794040276379007907592396573841813857768413944298957619901368642076861851490513619582510999499032069560572069960623196224980833850629133655515 | CO_1106577012471679404027637 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
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[
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[
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| [
[
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[
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[
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[
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| [
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| 0 | 6786069807379805006376959096597565884208534342124479259571898259938591341121397623742411961975477581939322862602295655952271148594611487362151119540392532 | 1 | Molpro | DFT-B3LYP | null | [[0.3695703961792844, -0.0869032933829123, -0.36864479897165575], [-0.0022625709519811486, 0.24168371532525906, -0.17596631358362477], [-0.22306892703850503, -0.0605751950325862, 0.044325821831994315], [0.431791097358766, 0.032961545004998094, 0.27233126731118557], [-0.5760814176146546, -0.12711534984766815, 0.22815971168046262]] | null | null | null | null | null | -1,101.591635 | null | 0.632523 | 0.441518 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 8085635945391497913090452603705698158102665858755333633550259383129932537987997290356078508464393089317184609602079138119778701844428415758738103462909299 | PO_8085635945391497913090452 | null | null | null | [
"QM-22_Methane_416"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 4632882454737590759335915993915649222621980159825894236963762054047787124855009121464896085857389042993266890943196583765258753475901014485673236850816620 | CO_4632882454737590759335915 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
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[
0,
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0
]
]
| [
[
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[
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[
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[
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[
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| [
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false,
false
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| [
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| 0 | 10632708463510495326884168850644417304698800144971865587740368409570288206404798104535129254178586114200259504259097115910879801061615097892497914240411067 | 1 | Molpro | DFT-B3LYP | null | [[-0.2956254637031732, -0.3946129428523485, 0.20789941724681324], [-0.4112736925896642, 0.11400272273959558, -0.33331783888049554], [-0.6286861922482164, 0.11199726212306683, 0.22008644714725717], [0.1536491364663562, 0.27109713770101396, -0.02730511762504522], [1.1821419003430595, -0.10232991351005649, -0.06726006375434869]] | null | null | null | null | null | -1,101.550418 | null | 1.188467 | 0.650669 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 11550371241653967533137987996902994809627368648494689744614477682398906549233054457233940622293044326201429628346831264423793194567100222453686774169312651 | PO_1155037124165396753313798 | null | null | null | [
"QM-22_Methane_289"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 7811455482186854459505309524811084044091893526720861454625291058459981625037992567299933747633826162849253697148242180296654342936085523595500584364352884 | CO_7811455482186854459505309 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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0
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[
0,
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0
]
]
| [
[
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[
0.3801398,
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[
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[
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[
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| [
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false,
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| [
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| 0 | 3644980208811238840350687233938937533286419669551841338733334193884620582775446700716267965798983280969110916778683904007627602954196729037843575102717653 | 1 | Molpro | DFT-B3LYP | null | [[0.10294697831514225, -0.44557221133901487, 0.41924411298868874], [0.2269770041373816, -0.308223870140341, -0.30025344974131646], [0.38283728948862844, 0.3397455972668056, 0.4716431993538885], [-0.17128690547839104, 0.1328231992947115, 0.1700527758682195], [-0.5412686781943994, 0.28133012905201965, -0.7607894826036612]] | null | null | null | null | null | -1,101.599406 | null | 0.975151 | 0.610711 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 8973273473509067980450665224621467790008475159474483046950761319133974533374238350478703696154263924906861890522878790310854185713232392053682110627854229 | PO_8973273473509067980450665 | null | null | null | [
"QM-22_Methane_323"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 5601158187688316653154013132275634325692756905580567654558218812221346305441055466867375821536907884193941485530893920485233176400722473545324048280993163 | CO_5601158187688316653154013 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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0
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
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| 0 | 10336518906488503063189310497680091715742641656117253505303637988137447592303840565075847432314480703218330486829325111995706382878765069228588325133989397 | 1 | Molpro | DFT-B3LYP | null | [[-0.5454852876958187, 0.3893678920091194, 0.024682592203430713], [-0.2332504963224202, 0.1509237669105607, 0.40849690096677826], [-0.16547621189716674, -0.23808417062892537, -0.27207415697573306], [0.07764732130662577, -0.02864209136939772, -0.5098497952021156], [0.8666160966758704, -0.27351397485426654, 0.3488473031418207]] | null | null | null | null | null | -1,101.568454 | null | 0.97341 | 0.610441 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 4594477455328504021588769684677880508919808887638011220585917968514962545138187406474769361315637773823043698018813557572312152009834250479188239934528101 | PO_4594477455328504021588769 | null | null | null | [
"QM-22_Methane_372"
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| [
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| 2025-07-01T19:11:23 | 4740994246414002490458921591297764787244198493801949871088008296170062413233566034367862903557077728893697530609511256941679308627356978549858872496298383 | CO_4740994246414002490458921 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
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6
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| [
"C",
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| [
0.2,
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| 2 | 5 | [
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| 0 | 2594386132721031866877589448381619783110246200709350699446449358393327766522399685955002092904836494297359223321605215052324082304308141809704882831133850 | 1 | Molpro | DFT-B3LYP | null | [[-0.4212495736052174, 0.07260795873175868, 0.25021977846227883], [-0.34380794056695363, -0.2553105631042364, 0.05404459251209516], [-0.016095106999320444, 0.3441164729694965, 0.1947353680716502], [-0.08407507969293586, 0.02313993019071629, -0.31537153746591784], [0.8655362332669702, -0.18419384431810168, -0.18373104571428733]] | null | null | null | null | null | -1,101.573966 | null | 0.903791 | 0.510733 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 4877006185130412554631905852238718195794504330532265849890557026339067658417019229002013783696239148222130543102329681643046379097486996944096413042876070 | PO_4877006185130412554631905 | null | null | null | [
"QM-22_Methane_87"
]
| [
"DS_0twwqpqjvftx_0"
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| 2025-07-01T19:11:23 | 1123671568417958852261390172278923226060110378370515561341797735909492659239001681501983596658360259406647377420319788234126814286542859594576038172703590 | CO_1123671568417958852261390 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
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6
]
| [
"C",
"H"
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| [
0.2,
0.8
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| 2 | 5 | [
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| [
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| 0 | 8397070753540475876415832411265493117367582217542153087932908992380076412188519372982210071399688337903645904240011700250007477629414158523831066838609141 | 1 | Molpro | DFT-B3LYP | null | [[0.4496859767062532, -0.35193262716724955, -0.18126278649394428], [0.11857928671064835, 0.22548576419175764, -0.3378944028515483], [-0.21165322814441834, -0.0594953316236861, 0.185942194599178], [0.41065662778457845, 0.11775653363720068, 0.4007321688361157], [-0.766548754117795, 0.06797997269361541, -0.06741432995562012]] | null | null | null | null | null | -1,101.566817 | null | 0.772504 | 0.533694 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 10618256644126966645965080477687273390301247699213825632288016277795381752351955659988350305926147698922752693234235426297702647940602797420266279320046591 | PO_1061825664412696664596508 | null | null | null | [
"QM-22_Methane_153"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 7096223899569797988883082711601658399288179733782316368636651380828906965646730068513261727971630999132768881118729024716072928717214171543818224217571022 | CO_7096223899569797988883082 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
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| [
0.2,
0.8
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| 2 | 5 | [
[
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[
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[
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| [
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[
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[
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[
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| 0 | 7641286632113057127740288859235980392240473423992049758087788114834611735844205217619445803877748666626545592787521313185109587080873006198882149357391911 | 1 | Molpro | DFT-B3LYP | null | [[-0.5046047443588867, 0.5573123631266292, -0.08500067690056451], [-0.06607735621126762, -0.43266527249930414, 0.3358889422350196], [0.3405169282731629, 0.15956267418176143, -0.09667348613010361], [-0.4355963303234615, -0.15236358478909415, -0.410399517449126], [0.6660186129559054, -0.13169191381872095, 0.256236160311865]] | null | null | null | null | null | -1,101.556819 | null | 0.756603 | 0.607963 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 11283279329148813673685638313143479883719146334492285031383056983082321949000348830028892850889285876324694534892901031089675213286309383394323930269087418 | PO_1128327932914881367368563 | null | null | null | [
"QM-22_Methane_21"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 2032536571335580170163476748050075962168771795683780438935778965874373934961427637519382530311830130250216766331079420661735478452199092816408744334508625 | CO_2032536571335580170163476 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
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[
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[
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| [
[
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[
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[
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[
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[
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| 0 | 3183869711258768831847274967824900192321635055997791016240365581467907803815762786604815860926976295056107968281148436241683791813667296468453654818168907 | 1 | Molpro | DFT-B3LYP | null | [[-0.17617200185198667, -0.4010407012386586, -0.03784664137859376], [-0.14511307332933637, -0.22790260134501025, -0.5053760753652438], [-0.2812787069849291, 0.36802773416657003, 0.4613587859357924], [-0.0050907846419575836, 0.29099747766503, 0.11024891184199051], [0.6079116771436621, -0.029979065113750217, -0.02812787069849291]] | null | null | null | null | null | -1,101.565122 | null | 0.653769 | 0.517404 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 9279158799056408314714604304731258288188775668718584410229350453526592858225520278483446149100812731054733556426712640803607400921648242346439443842532604 | PO_9279158799056408314714604 | null | null | null | [
"QM-22_Methane_447"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 4892122468543526755759560545553922185719754371460635689044979843427777825173161712791086929325543796908788730354368572378376731222217516386058452746435365 | CO_4892122468543526755759560 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
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0
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]
| [
[
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[
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[
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[
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[
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| [
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| 0 | 2472965413049857040063432508356299113311171849613621654584649749394951620256796443660883215640657979226435715763243066960575367196070677704726126678633548 | 1 | Molpro | DFT-B3LYP | null | [[0.16007689485266624, -0.3473560631961968, -0.3474589073303777], [0.11384845653832415, -0.1214589224677153, -0.5200827865531212], [-0.13421159510615446, 0.21885231753708564, 0.3619085081828028], [0.1001701866922563, 0.2448718834848688, 0.26415515864379907], [-0.2397296767758208, 0.005296472910319506, 0.24168371532525906]] | null | null | null | null | null | -1,101.58071 | null | 0.546077 | 0.444169 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 3435176592157589538858817370598155613287785048470741509505468443447015903761766803032679482923558004293664610225025605718732241122579504780086584575150469 | PO_3435176592157589538858817 | null | null | null | [
"QM-22_Methane_465"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 101108287686688191596548473545082489289292184779350467639921829503485227807367577089237174821492316022088026297698682127891993549975736208822514989538055 | CO_1011082876866881915965484 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
0,
0
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
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0
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]
| [
[
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[
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[
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[
-1.0482296,
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[
-0.0199146,
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false,
false,
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| 0 | 3367013955338624942154057321293348657520018975463599265848736910634125565122891447863182069896408401299256700657091803511719833580923613845604105129506176 | 1 | Molpro | DFT-B3LYP | null | [[-0.15899703144376617, 0.2664177295957802, 0.3263244377561902], [-0.03707531037223654, -0.05142206709048065, 0.3629369495246124], [0.3517269388988876, -0.09214834422614132, -0.3250903081460187], [-0.052553352566471215, -0.27130282596937594, -0.43395082417656616], [-0.10294697831514225, 0.14866119595857955, 0.06998543331014416]] | null | null | null | null | null | -1,101.579409 | null | 0.514471 | 0.402962 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 8770512778449349196307455781472625481579553264650233429918398111272445214910376831400829536407826610398278900652187324276791559629322850571118592142655364 | PO_8770512778449349196307455 | null | null | null | [
"QM-22_Methane_526"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 6269472361432612284955969905094961422689043564306698434223567285847312842053093335493756123782216085982135637540364227055038059318647477191406565653136535 | CO_6269472361432612284955969 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
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[
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[
0,
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0
]
]
| [
[
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[
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[
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[
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[
0.0033391,
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| [
false,
false,
false
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| 0 | 13276326282394664085488182084676181184300205366912147416546213927666831361371905116697685629047514545534952364935026827934884438140512267965789087609478449 | 1 | Molpro | DFT-B3LYP | null | [[-0.12840090152493017, -0.255156296902965, 0.7607380605365707], [-0.2780905388253193, -0.06911125816960599, 0.050136515413218626], [-0.04098338747111307, 0.18028576721922512, -0.03599544696333645], [-0.023911261197073503, -0.05774698134260977, -0.257727400257489], [0.47148893315261703, 0.2019344574643175, -0.5171003066618735]] | null | null | null | null | null | -1,101.597033 | null | 0.812597 | 0.457078 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 11168764804631633916330202279657385311001249028878948056809290419347250546339770035233441124792242014105176322915602110342517631947786277779341704198096699 | PO_1116876480463163391633020 | null | null | null | [
"QM-22_Methane_244"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 8872778710450186800799954378232328093146452859937589857999154587265161294620393482193470503714236811946908043480778694311755903314027689225875727215164029 | CO_8872778710450186800799954 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
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0
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]
| [
[
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[
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[
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[
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[
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| [
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false,
false
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| [
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| 0 | 9572733443847231885158668525521969375535321580876205214801508443181492800837393148944743806707503544990692494818789680964328705294653874758863949286560207 | 1 | Molpro | DFT-B3LYP | null | [[-0.4365219275310902, 0.1740122750341865, -0.28899201704850125], [-0.08191535287513567, -0.13745118533285475, 0.02956768857702637], [0.1166766702283006, 0.16388212781736183, 0.15210647445364175], [-0.14089646382791696, 0.058518312348966976, -0.32951260591579995], [0.5429141843412947, -0.2587558415992986, 0.4369847261349046]] | null | null | null | null | null | -1,101.596857 | null | 0.743415 | 0.414627 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 8611606657897504778346585654496186024557389510812349280281338741098438226850989681427887033765615346946344963853237108702006969541169743220881643124421215 | PO_8611606657897504778346585 | null | null | null | [
"QM-22_Methane_548"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 12243727366995754214862160698101497336521236081698250189356346956552897033898708128758236385274453737808384686147363941558917393938938527054235556527022376 | CO_1224372736699575421486216 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
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[
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]
| [
[
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[
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[
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[
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[
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| [
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false,
false
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| [
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| 0 | 1366071626918147858568518676804730420228735657286831858949929103049231953226187862592388090879225625080735471429677764746983662287385616625272588559574967 | 1 | Molpro | DFT-B3LYP | null | [[0.2586015753980272, 0.5130379633617255, -0.3717815450641751], [0.20784799517972274, 0.5794752740426263, 0.4756026985198555], [-0.08119544393586894, -0.642878682765189, -0.7786329398840579], [0.27629076647715256, -0.1963294521514551, -0.2104190985342468], [-0.661493471051943, -0.25315083628643625, 0.8851794628955338]] | null | null | null | null | null | -1,101.539364 | null | 1.133667 | 0.801575 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 8960283395741332192688241428966884163673499540798214218442241294468805245368329672953392091339494986576118084070706803633622715311281013848978613227184931 | PO_8960283395741332192688241 | null | null | null | [
"QM-22_Methane_36"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 1262089123297534559422182928344015864146397572734737255830500314173924074448271248763021234286959919285518887933334396928508322204903712137238066903792050 | CO_1262089123297534559422182 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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]
| [
0
]
| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
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0
]
]
| [
[
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[
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[
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[
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[
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| [
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false,
false
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| [
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| 0 | 13199374368383836763708219606346573870414879072004839257137838822378207442009991836586320581032032529551660306853262378551469023809005732725158482884440005 | 1 | Molpro | DFT-B3LYP | null | [[-0.3376887145831864, -0.08093833360041654, -0.632594269347093], [-0.5102097496717489, 0.3610857551093551, -0.3600573137675455], [-0.9171639886258128, -0.10232991351005649, 0.022522865385630524], [0.4375503688728998, 0.26060703601455587, -0.07322502353684443], [1.3275120840078483, -0.43827027781216654, 1.0433023191987618]] | null | null | null | null | null | -1,101.531567 | null | 1.744376 | 0.925001 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 11050376063880707401992233189089281377672818230014744296972999799275880642127150228003172525242667270097826468762982843219756351245615268043016424702296762 | PO_1105037606388070740199223 | null | null | null | [
"QM-22_Methane_63"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 5122507799767691034860685004526932575509544130536408513943797615552612977818881203629601354807020854662214581980862328520196289696751133351550280729369369 | CO_5122507799767691034860685 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
],
[
0,
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0
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[
0,
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0
]
]
| [
[
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[
0.3929863,
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[
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[
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[
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| [
false,
false,
false
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| [
0,
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| 0 | 12861582809113415358833426836519194032970404787707223589858478793854473114788141618809313840573913220267359492089704971195395548468519058962696786670539365 | 1 | Molpro | DFT-B3LYP | null | [[-0.16043684932229962, 0.5507303385390477, -0.055432988323538136], [0.13631989985686419, 0.057129916537524, 0.5475935924465285], [0.1844509546535541, -0.320102367638242, -0.46943205046899783], [-0.08109259980168798, -0.1892332068929688, -0.3405169282731629], [-0.07934424952061164, -0.09847325847827045, 0.3179426408204418]] | null | null | null | null | null | -1,101.567672 | null | 0.597373 | 0.496189 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 12198498154901521649458534731201800346630110571793853921602825691157467306506921648782857890365356216557435293989808930999417693818289136370691484385192121 | PO_1219849815490152164945853 | null | null | null | [
"QM-22_Methane_91"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 9813214271519464950814033241421854636742213602777001639569358619186906109802021904187491897472272021932268747098316931990656185223727205466122908122798330 | CO_9813214271519464950814033 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
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| [
0.2,
0.8
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| 2 | 5 | [
[
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0
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[
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[
0,
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| [
[
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[
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[
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[
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| 0 | 10807113813083124615032167435210100998624387575117107939181178464697867475463036731416828083541313257008795332537538274533188237816130956122143586988018472 | 1 | Molpro | DFT-B3LYP | null | [[0.1994661982439744, -0.11929919564991512, 0.32329053579785183], [0.33964275313262465, -0.20229441193395084, 0.08957724087161728], [0.4494288663708008, 0.028744935503578685, 0.11143161938507157], [-0.33367779335012887, -0.0826352618144024, 0.25119679773699793], [-0.655168556799814, 0.3757410442301421, -0.7756504599928101]] | null | null | null | null | null | -1,101.600422 | null | 1.082618 | 0.555163 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 4412201814344427683799719925379228512412958340948493518024769107748002578080596804461597236623970707389866621896752288497023508722948721375102867288572883 | PO_4412201814344427683799719 | null | null | null | [
"QM-22_Methane_112"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 1516716608393660341296621658211634042446809486872870237763349611746251467925979931691283912975036484813872682352190720568406847694963476282090597545934715 | CO_1516716608393660341296621 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
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| 2 | 5 | [
[
0,
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[
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[
0,
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| [
[
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[
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[
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[
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| [
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false,
false
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| [
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| 0 | 9955441122451954141075475628904275414752432815349741534624877856534440496289388594406269209689178156457359685478482593089856884779842956125698420385454634 | 1 | Molpro | DFT-B3LYP | null | [[-0.2778848505569574, 0.1453701836647888, 0.34684184252529193], [-0.25412785556115536, -0.16434492642117615, 0.228416822015915], [0.06885414783415358, 0.20789941724681324, 0.008536063137019788], [0.06515175900363897, -0.08536063137019786, -0.3601601579017264], [0.3979553772132297, -0.10304982244932323, -0.22353172564231938]] | null | null | null | null | null | -1,101.592239 | null | 0.467925 | 0.381938 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 6677226212334880339270294204999115639098103915396967620063027102477372894343085443644219149900788108985012783106251761231972736824917092903634462408645654 | PO_6677226212334880339270294 | null | null | null | [
"QM-22_Methane_210"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 3712889835992835947216019236856612544535072457102907951025212160922775965035871578399063652169805187317006369104890277419513852303254801869243029013276257 | CO_3712889835992835947216019 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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[
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[
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]
| [
[
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[
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[
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[
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[
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| [
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false,
false
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| [
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| 0 | 7828415760207451614733393508510290498885833801218804088600449422840861830771776496185335677332155191534268247306545717644146924279041823407196223895197524 | 1 | Molpro | DFT-B3LYP | null | [[0.23746710582383962, 0.2321192108464296, -0.005245050843229026], [0.43564775239055203, 0.14778702081804135, 0.3215421855167755], [0.4433610624541241, -0.3488987252089112, -0.35599497046739753], [-0.1929355957234834, -0.14742706634840802, -0.01676359387149669], [-0.92328321460958, 0.11657382609411962, 0.056512851732438224]] | null | null | null | null | null | -1,101.561745 | null | 0.932328 | 0.547241 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 12589506211853345227301673570119336695288123999492599533868784059880959597653694249064686978190228271327822898266075540115990864775615027298605680757837958 | PO_1258950621185334522730167 | null | null | null | [
"QM-22_Methane_320"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 7921948507931672309763721003172358411322710394676167677580567374962672759374273496093185394265968179943436770274550063724219333902186512112608943860620430 | CO_7921948507931672309763721 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
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[
0,
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0
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]
| [
[
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[
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[
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[
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[
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false,
false
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| [
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| 0 | 13304747528713386446875632737386043924074053775281780064004304757395831822096047209565069186593471601174050799491672951630671775327167118602031969961823000 | 1 | Molpro | DFT-B3LYP | null | [[-0.5404973471880421, 0.6488436425476849, -0.528618849690141], [-0.17190397028347681, 0.017843457280396786, 0.3527039581736067], [0.06546029140618187, -0.13955949008356447, -0.29079178939666805], [3.5995446963336454E-4, -0.12557268783495373, -0.5838461497453172], [0.6468896039982466, -0.40134923364120145, 1.050501408591429]] | null | null | null | null | null | -1,101.55863 | null | 1.297344 | 0.722543 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 2670273951627422464963953931779030197132644756525575560457330152587481264809408287869124017315693984452319589832071556789140155459221030050061824927819746 | PO_2670273951627422464963953 | null | null | null | [
"QM-22_Methane_406"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 8568730398848309620529566365956554386519815092618652294188096542249572355509258233039486287964651814469546397032615614243607273572454944159108822443074148 | CO_8568730398848309620529566 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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0
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[
0,
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0
]
]
| [
[
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[
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[
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[
-1.0063443,
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[
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| [
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false,
false
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| [
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| 0 | 12207151778562963285601588559788874031116677735516608766475387941216398382769694457759538616378651950524998445486447540619809979197001958866231539305802258 | 1 | Molpro | DFT-B3LYP | null | [[0.026790896954140418, -0.6233382972708065, 0.9663749068314029], [0.09266256489704612, -0.031881681596098006, -0.2544363879636983], [0.1567858825588755, 0.21751534379273313, 0.3069897405301695], [0.06797997269361541, 0.16604185463516202, -0.04607417211307066], [-0.3442193171036775, 0.27202273490864265, -0.9727512431506223]] | null | null | null | null | null | -1,101.596561 | null | 1.150282 | 0.616578 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 1434514669496474823400496351475685200244384585642289085025881410487880586363232463879917293228230952030663439751588755059931501816600885146218477757213072 | PO_1434514669496474823400496 | null | null | null | [
"QM-22_Methane_445"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 6666149430890429564707791638035642877382734710736446224192800697545250603427512832103823833762630534854422521759518310210059825391085842834330192088881510 | CO_6666149430890429564707791 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
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0
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[
0,
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[
0,
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]
| [
[
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[
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[
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[
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[
0.0006296,
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| [
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false
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| [
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| 0 | 3241201503907452086068176659679589363962913441744181941420182280457220563006376834909413541323584171413799396442476352131313005329153348417417002178234109 | 1 | Molpro | DFT-B3LYP | null | [[-0.4715403552197075, 0.5981929064635613, -0.3589774503586454], [-0.0643290059301913, -0.2077451510455418, 0.3199995235040611], [0.24991124605973591, 0.029053467906121563, -0.15791716803486605], [-0.23181067844388675, -0.12094470179681048, -0.44793762642517687], [0.5178716376682306, -0.29845367739314965, 0.6449355654488083]] | null | null | null | null | null | -1,101.571003 | null | 0.879322 | 0.584798 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 2615710929353978422111349358875024177108012641303175000112206462792690089414021348929914375599980184487150346475566603891823556756240573337434045174467301 | PO_2615710929353978422111349 | null | null | null | [
"QM-22_Methane_284"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 1466118825602255925792634286890773661802574589195927831186342269012451921980717493025787267328374009283429222225209380728498193276326760746410409099445024 | CO_1466118825602255925792634 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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[
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[
0,
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| [
[
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[
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-1.057962,
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[
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| 0 | 423318363492779004462984554398751223171687860154552539806306891371193218048454520226581080839429129368635113811813000702867676921494602877702518023796581 | 1 | Molpro | DFT-B3LYP | null | [[0.41996402192795546, -0.5670825558738205, 0.6445241889120844], [0.6371194112510552, -0.06237496738075303, -0.2758279678733382], [0.4706147580120789, 0.10958042496981425, 0.3846370618367952], [-0.2709428714997425, 0.21376153289512806, 0.42731737752189414], [-1.256446787288804, 0.30642409779217417, -1.180702082464526]] | null | null | null | null | null | -1,101.537065 | null | 1.751174 | 0.914163 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 7223542659773311418816216970586646119556358881915211236665086948641637917320676064793393577154014532345268393955488498082972317667304597907706490726149589 | PO_7223542659773311418816216 | null | null | null | [
"QM-22_Methane_603"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 11207468114679279501152210061602769759598464906983155952907176847164600635860344525962722558078817978112158936235515958267540060641712962489504660476641980 | CO_1120746811467927950115221 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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[
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[
0,
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0
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| [
[
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[
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[
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[
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[
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false
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| 0 | 5232149797932233010670980093260404027508492125518888678652857952708572492684770908296058265315792592017313444340403348614190211960095538767171037299921620 | 1 | Molpro | DFT-B3LYP | null | [[0.19622660801727415, 0.4368304599336332, -0.4961201032889573], [0.34848734867218734, 0.3097665321530554, 0.3204623221078754], [0.26981158602375194, -0.4996682259182005, -0.46264433761305435], [-0.04951945060813286, -0.1375540294670357, -0.11616244955739578], [-0.7645947155683567, -0.10932331463436186, 0.7545674124857129]] | null | null | null | null | null | -1,101.558843 | null | 1.079782 | 0.650856 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 6034670062713139953631226693929107878410761666583993409369049014047351625669368708320663889861789461199037405269897163056464741010874031903320847552569296 | PO_6034670062713139953631226 | null | null | null | [
"QM-22_Methane_442"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 11335171375382160668141224661707720492306444228656255006291178917288010278404654905070396854984878585274277418022490605448176172390562413654652368823696138 | CO_1133517137538216066814122 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
0,
0
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]
| [
[
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[
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[
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[
-1.0535975,
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[
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| [
false,
false,
false
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| [
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| 0 | 8784082830614718099651250281294560012979750296173153468848275225745627585293295821806880489477752152192489789529433314596984787345326405645568208940169005 | 1 | Molpro | DFT-B3LYP | null | [[0.272382689378276, -0.20651102143537026, 0.16228804373755693], [0.47585980885530793, 0.08176108667386423, -0.07826438611171153], [0.40566868727680183, -0.09477086964775584, 0.09559362272120352], [-0.16511625742753336, 0.10150716043660879, 0.13215471242253524], [-0.9885892398144903, 0.11827075430810548, -0.3116177265683127]] | null | null | null | null | null | -1,101.585005 | null | 1.043265 | 0.514559 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 10891115143660692157944038089881438202284003447717404347827000259477416134976496139895988322357841951624810655100660993061308479914602919758527297770950809 | PO_1089111514366069215794403 | null | null | null | [
"QM-22_Methane_584"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 3539203398229190928312689430566331853870413055418690206587258590020737912802093228421498827803322953510180861794830454296900024039316068642565158773144135 | CO_3539203398229190928312689 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
0,
0
]
]
| [
[
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[
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[
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[
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[
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| [
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false,
false
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| [
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| 0 | 11150081413941606658196287505983389894294060388296435708200026457528675807331319002346861907327272158103965349728073535179699697540580432585574735501456145 | 1 | Molpro | DFT-B3LYP | null | [[-0.2721255790428236, 0.7434088239270786, -0.6392277160017649], [0.05023935954739959, -0.16830442558714315, 0.3170170436128132], [0.180697143755949, -0.10037587496061821, -0.28708940056615345], [-0.2224004401663288, -0.1692300227947718, -0.24497472761904981], [0.2638980483083467, -0.30549850058454553, 0.854377644708336]] | null | null | null | null | null | -1,101.580941 | null | 1.017507 | 0.610056 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 10661244632722679777491328512820545473769869903617287272285608008591342374523785809730185294621193118256973581073904737136566164478649812218345798815574552 | PO_1066124463272267977749132 | null | null | null | [
"QM-22_Methane_141"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 10749769840768399959557740322888121415911384137395841289122377237906158059948619898799306424406530868869615258544460447929090755470325730687030343884120404 | CO_1074976984076839995955774 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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0
]
]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
]
| [
[
-0.1158445,
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[
0.4118903,
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[
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[
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0.5181374
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[
-0.0101793,
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| [
false,
false,
false
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| [
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| 0 | 2906809308481279536736299731117889692001464383126976316693500336787360810365570931209660062543328620277718074695201165732477392691890886047590214381970611 | 1 | Molpro | DFT-B3LYP | null | [[0.06592309000999619, 0.8143712765119421, -0.7582183792491372], [0.3033901958338358, 0.030493285784655023, 0.42670031271680836], [0.2825128365951007, -0.3495157900139969, -0.5192600334796735], [-0.20913354685698482, -0.25248234941426, -0.09075994841469835], [-0.442486887313586, -0.24281500080124957, 0.9413323601583387]] | null | null | null | null | null | -1,101.546974 | null | 1.114649 | 0.746825 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 3451951206754927249492173822802387404648683000300916335786939183365714881380729860395615118083481163761812221935657652401000087498174355137726182622992318 | PO_3451951206754927249492173 | null | null | null | [
"QM-22_Methane_159"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 13312491014838437578510655382233704041148339188137642451530762283956759870962121844388775798765567287367000409257863384934281239468862022218978807305404948 | CO_1331249101483843757851065 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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]
]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
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| 0 | 13309016039947249806059015500285789475096331008521781037237728158684768230348304286669860465607582793200444465135604043094253798492379872330224798588085738 | 1 | Molpro | DFT-B3LYP | null | [[-0.16244230993882836, -0.0999130763568039, -0.34689326459238246], [-0.3073496949998028, -0.15241500685618464, -0.3217478737851375], [-0.41605594482907887, 0.26749759300468035, 0.3352204553628433], [0.050136515413218626, 0.15210647445364175, 0.20337427534285096], [0.8359171226228533, -0.16717314011115258, 0.13009782973891604]] | null | null | null | null | null | -1,101.57494 | null | 0.86234 | 0.516984 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 2930299828966084352175681527664314279955082386682557148934822463455789437327244402294362744403212059475647632444176505937975048240882425048403356307433356 | PO_2930299828966084352175681 | null | null | null | [
"QM-22_Methane_311"
]
| [
"DS_0twwqpqjvftx_0"
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| 2025-07-01T19:11:23 | 461772372910429597963498238059848902988326204981571065625552148453294215704836441734141190885446904664654976897263905582911575133645140262381027460367078 | CO_4617723729104295979634982 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
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6
]
| [
"C",
"H"
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| [
0.2,
0.8
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| 2 | 5 | [
[
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[
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[
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[
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[
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| 0 | 2488692566195731411285937327227187081394307833144004488759466177913691673527957859060013922924206739197626934310494113530872767273102041677578450524177077 | 1 | Molpro | DFT-B3LYP | null | [[-0.27479952653152856, 0.2324277432489725, -0.09466802551357488], [-0.10232991351005649, -0.3292554955803476, 0.04761683412578508], [0.14326187891407907, 0.22692558207029112, 0.09867894674663236], [-0.2933628927511921, -0.052913307036104584, -0.11945346185118653], [0.5271276097445171, -0.0768245682331781, 0.06792855062652493]] | null | null | null | null | null | -1,101.60524 | null | 0.53701 | 0.37286 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 1086837669827282310777990348067371549031701065294215793036909586142699605686524232231990623110811336843634257228112744908969648811241450577278275183217513 | PO_1086837669827282310777990 | null | null | null | [
"QM-22_Methane_122"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 12510095061128012655455312712674236004421438559441897176838951018986291768753994584558872822867720578384164187643603456184893347142459180038642389780334816 | CO_1251009506112801265545531 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
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| [
0.2,
0.8
]
| 2 | 5 | [
[
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[
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[
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| [
[
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[
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[
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| 0 | 3304371908325561868236684935957444897811700455861509939695116502053989926912967261392115502569498634676762584609839666585479358999562096130298658803632301 | 1 | Molpro | DFT-B3LYP | null | [[-0.27263979971372837, 0.4638784672232259, -0.5710420550397876], [-0.07425346487865404, 0.3704445713198226, 0.3622684626524361], [-0.2553105631042364, -0.5613747064267772, -0.34432216123785836], [0.2773706298860526, -0.027407961759226187, -0.28246141452801016], [0.32503888607892817, -0.2452318379545022, 0.8358142784886724]] | null | null | null | null | null | -1,101.586027 | null | 0.929717 | 0.668179 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 4928774061056760442430709581544758846260579820455998517063415160958571856735258140946237682758933936299474438253290157832322857249637320896285447680307825 | PO_4928774061056760442430709 | null | null | null | [
"QM-22_Methane_617"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 7622782304390468484464578817492746626044478851265888132935104344775582953368674827675327305130795638553793554652649464455043681847917225153901416438607335 | CO_7622782304390468484464578 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
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[
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[
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| [
[
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[
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[
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[
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| 0 | 4803550325469339514074296870479984006119006067818041795939041093825331484470792706804514829111200920884004317925559854200329139553394085421619054575284135 | 1 | Molpro | DFT-B3LYP | null | [[0.01439817878533458, 0.03193310366318849, -0.8915557992147535], [-0.07980704812442596, -0.02545392320978792, -0.4274202216560751], [-0.48948665663428526, 0.012135607833353431, 0.2561847382447746], [0.18856472002079253, 0.19890055550597913, 0.38381430876334754], [0.36658791628803655, -0.21751534379273313, 0.6789769738627065]] | null | null | null | null | null | -1,101.567374 | null | 0.892244 | 0.630744 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 2685274266961690603926303746971106014086635540148462633460842341909121195574463541077171971695404350705251873735635701235578035695593703972162279367290079 | PO_2685274266961690603926303 | null | null | null | [
"QM-22_Methane_29"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 8225356899524479152655345743262835928304555348142521057991543735625707243759634527179078826176997662467367619432295918740887907500852614427050210677935701 | CO_8225356899524479152655345 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
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[
0,
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0
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]
| [
[
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[
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[
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[
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[
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false,
false
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| [
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| 0 | 10293981560525530520109243162105466577944901735484622617720766928459384664148142727422095159762835513429988993733371165179287268301326245906927893048978011 | 1 | Molpro | DFT-B3LYP | null | [[-0.3040072606389216, -0.15534606468034204, 0.48470440439487056], [-0.5511417150757716, -0.030904662321378867, -0.0953879344528416], [-0.3666907604222175, 0.2818443497229244, 0.02303708605653533], [0.01182707543081055, -0.0286935134364882, -0.1775089755963392], [1.2102697710415526, -0.06674584308344386, -0.23469031420095368]] | null | null | null | null | null | -1,101.562327 | null | 1.23462 | 0.606188 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 11724035497910781157007778280752921833383980164709287860919227122488503735878134319836820530297100157305688207394669440410278498936082142884728988963363299 | PO_1172403549791078115700777 | null | null | null | [
"QM-22_Methane_470"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 6747785503302505574105251021485516808810638479465822078348279114589693524671461308364904983145011272704799626917369720036493802956655368489309829752670807 | CO_6747785503302505574105251 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
0,
0
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[
0,
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0
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[
0,
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0
]
]
| [
[
-0.1433386,
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[
0.3692067,
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[
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[
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[
0.000922,
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| [
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| [
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| 0 | 10184013882107842234994365443435958256730309570465668512988388968761454676135894675589854516856297215539478466592411832635845097355933701629483897511556203 | 1 | Molpro | DFT-B3LYP | null | [[0.02473401427052119, 0.09055426014633643, -0.5095412627995727], [-0.15606597361960875, 0.32025663383951347, -0.1017642707720612], [-0.512780853026273, -0.21792672032945695, -0.13781113980248813], [0.3542466201863212, 0.08906302020071248, 0.058106935812243125], [0.28996903632322035, -0.281587239387472, 0.690804049293517]] | null | null | null | null | null | -1,101.604275 | null | 0.800365 | 0.526562 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 5797260634401059450936314813272345000360649785916595771706475018403492579738997730776850062541812402147815445892034384357642896389796312853191281104753405 | PO_5797260634401059450936314 | null | null | null | [
"QM-22_Methane_9"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 3821690296673000486731744179721838466438642834539345183375611461585388740447331702191397872123536931690738816404998537996446044150868569143910893228526835 | CO_3821690296673000486731744 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
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[
0,
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]
| [
[
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[
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[
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false,
false,
false
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| 0 | 4989331063571175756804199474997495444409401978736671300011173036592755835653398241321910750924263826329985459928861753541068252691251601503735513834866065 | 1 | Molpro | DFT-B3LYP | null | [[0.21257882535204697, -0.4424354652464955, 0.443669594856667], [0.12840090152493017, -0.41965548952541254, -0.29485413269681604], [0.3255016846827425, 0.4313797208220422, 0.5598834664811533], [-0.16455061468953808, 0.06072946123385765, 0.3821688026164522], [-0.5015708424005483, 0.37008461685018923, -1.0908163091903658]] | null | null | null | null | null | -1,101.592249 | null | 1.25635 | 0.729071 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 9486522091607364362528902835466975880157108783365045642332276343096243284785511194605603717537853547767945360454862016881833254768072404633009998210514197 | PO_9486522091607364362528902 | null | null | null | [
"QM-22_Methane_50"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 1294824238933377820094321847206322904430260774563608041400471077581456685610332816117720853876876772138051966355479467506358595933040847262922424631996148 | CO_1294824238933377820094321 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
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| [
0.2,
0.8
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| 2 | 5 | [
[
0,
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[
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[
0,
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| [
[
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[
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[
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[
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false,
false,
false
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| 0 | 4388876432623517806422756917990534488758973600871656672536697134970054354821264598324692963347190297032548542135585334079453538178455369562180788332126164 | 1 | Molpro | DFT-B3LYP | null | [[-0.29891647599696397, -0.29953354080204975, -0.2678061254072232], [-0.4938061102698857, 0.0066334466546720035, -0.5061474063716009], [-0.7567785613706036, 0.18367962364719687, 0.30796675980488863], [0.035429804225341165, 0.2858552709559819, 0.1817255850977586], [1.5139684992779312, -0.17658337838871055, 0.28420976480908655]] | null | null | null | null | null | -1,101.516087 | null | 1.550502 | 0.787293 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 13373505974068907576292160012922395201615158790573489073088676990935376096197702480097927745190206632979891334768820996799208157821335299963188107611644634 | PO_1337350597406890757629216 | null | null | null | [
"QM-22_Methane_65"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 4813542454822879450739941751926778926553452261077169074664726222987716114741732392278280556161724377165136763545556043892883305004278377790882291375211921 | CO_4813542454822879450739941 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
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| [
[
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[
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[
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[
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[
0.010032,
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false,
false,
false
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| [
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| 0 | 9964379948099404567983581685352301053732773357161369525815467482100255634272045028643618298592378196345732885757824502122352220078483772760260656674812149 | 1 | Molpro | DFT-B3LYP | null | [[-0.6314629838711023, 0.5475421703794379, 0.05723276067170496], [-0.29233445140938247, 0.03707531037223654, 0.49858836250930033], [-0.09338247383631285, -0.1350343481796022, -0.367924890032389], [0.04396586736236095, -0.08633765064491701, -0.7045337412066753], [0.9735225741569797, -0.3629883715917029, 0.5165860859909686]] | null | null | null | null | null | -1,101.535225 | null | 1.160331 | 0.738259 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 9192454854102827956418632372906748862409993401997282945802570522395059473191798567660593374868743983443014610118635943860629690764921310872157200047161567 | PO_9192454854102827956418632 | null | null | null | [
"QM-22_Methane_108"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 4417030496361371050751117885246319630289386167459920241726739814624829007657065053032460150209904432206343528520902949655564299472464533507195042803391355 | CO_4417030496361371050751117 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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[
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[
0,
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| [
[
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[
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[
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[
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[
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| [
false,
false,
false
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| [
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| 0 | 2591888083848878160905952329278886276970586224980738570622951669777053863788274580325327058377571989093284338618122642856650367566057777743923985676202696 | 1 | Molpro | DFT-B3LYP | null | [[-0.3502356989532637, -0.09785619367318465, -0.7271080286593963], [-0.5375148672967942, 0.30914946734796966, -0.42562044930790827], [-1.066030872852754, -0.11641955989284818, 0.0038566550317860483], [0.4041774473311779, 0.29243729554356346, 0.036612511768422215], [1.5496554138387248, -0.3872081651913193, 1.1121564670329154]] | null | null | null | null | null | -1,101.50559 | null | 1.946344 | 1.016802 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 5839092401949034977331497820057021388295007403619473179178985188177006904154015209075743911559791743699734329191889267827024526726660650179208129698791431 | PO_5839092401949034977331497 | null | null | null | [
"QM-22_Methane_309"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 7432582710631930588813839736938893206647664625523157301154805004806404214412343231091657135813567011418811774246268043073998539448604878063118804094557267 | CO_7432582710631930588813839 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
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]
| [
0
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| 2025 | [
0.2,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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[
0,
0,
0
]
]
| [
[
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[
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[
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[
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[
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| [
false,
false,
false
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| [
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| 0 | 9903750419684064639841778609776301500180792351290746687459215303951458128687068883730020920359304620557282872787644695090196326868117249605174030924287421 | 1 | Molpro | DFT-B3LYP | null | [[0.06381478525928648, -0.20116312645796028, -0.2484714281812025], [0.13724549706449282, -0.3275071452992712, -0.31094923969613647], [-0.1041296858582233, 0.2255886083259386, 0.48645275467594684], [-0.18290829264083963, 0.21196176054696123, 0.46254149347887336], [0.08602911824237412, 0.09132559115269363, -0.3893678920091194]] | null | null | null | null | null | -1,101.590167 | null | 0.546232 | 0.458799 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 5509206987904987947865959103998359591056483518977587084292019689053802920888155728571121537772623250821294673780467146991421671157030510053585974181604172 | PO_5509206987904987947865959 | null | null | null | [
"QM-22_Methane_394"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 1895844868923241281566398259247937719585198847614877729165053126544416899549157817565462295285687562931290615617292964758088134037408326942436632733310450 | CO_1895844868923241281566398 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
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]
| [
0
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| 2025 | [
0.2,
0.8
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
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0
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[
0,
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0
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[
0,
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]
| [
[
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[
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[
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[
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[
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| [
false,
false,
false
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| [
0,
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| 0 | 2570689123657453266027034767595375907146649398366583773676263845747845387872060815279762724891293197651625273887583078891582997250078890321213167959674828 | 1 | Molpro | DFT-B3LYP | null | [[-0.669515313518058, 0.5260991684027075, -9.770192747191322E-4], [-0.3897278464787528, -0.11179157385470494, 0.4456750554731957], [0.033681453944264826, 0.0603180846971338, -0.1467071574091413], [-0.00889601760665315, -0.1710812172100291, -0.607243190271486], [1.034766256061742, -0.30333877376674534, 0.309509421817603]] | null | null | null | null | null | -1,101.528285 | null | 1.121852 | 0.67379 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 9707595948444011270056752703492173943624584465029528806306833678659195141110510434927482681336914357997460099248232786413421919938172264003588904820285052 | PO_9707595948444011270056752 | null | null | null | [
"QM-22_Methane_492"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 11424468608433849876317684690814987588523210258054352059544481901834632077780370683660601932655895277887443989332558456222540074264157334290125676929333373 | CO_1142446860843384987631768 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2,
0.8
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
CH4 | CH4 | A4B | [
1,
1,
1,
1,
6
]
| [
"C",
"H"
]
| [
0.2,
0.8
]
| 2 | 5 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.2178443,
0.5280024,
-0.9104649
],
[
0.3150226,
-1.025143,
-0.2146319
],
[
0.6950027,
0.5724154,
0.633378
],
[
-0.9595091,
-0.0557729,
0.49871
],
[
0.0139606,
-0.0017355,
-0.0006064
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 8304014696317013635430511095690538868794385385757524624475670364880541591687165335337837689773872343943319129130399895857566999163533943392266825252175294 | 1 | Molpro | DFT-B3LYP | null | [[-0.34961863414817795, -0.30369872823637867, 0.6661728791571767], [-0.4379617454096237, 0.029104889973212044, -0.01033583548518661], [-0.2083107937835371, 0.22713127033865302, 0.13616563365559278], [-0.006479180453400561, 0.09255972076286516, -0.3504928092887161], [1.00242177586183, -0.04473719836871816, -0.4417669783743192]] | null | null | null | null | null | -1,101.5639 | null | 1.096362 | 0.609247 | {"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"} | MD_8750540211883617764752406 | 2025-07-01T19:11:26 | 367347406692097355807103186382438279682663936918448658217990973682039518995072619527323795991047007936717805752342458152517996597981930391168523576804459 | PO_3673474066920973558071031 | null | null | null | [
"QM-22_Methane_25"
]
| [
"DS_0twwqpqjvftx_0"
]
| 2025-07-01T19:11:23 | 10515584388694494911534213331489529884099193535892274041737075225664559285332065410280839611149643736034968237280974422442625463119678224491494749667545033 | CO_1051558438869449491153421 | QM-22_Methane | [
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
]
| The Methane 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"
]
| 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2,
0.8
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018 | DS_0twwqpqjvftx_0 | QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0 |
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Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 Methane. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_0twwqpqjvftx_0
Dataset Name
QM-22 Methane
Description
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Apurba Nandi, Chen Qu, Joel M. Bowman
Publication
https://doi.org/10.1021/acs.jctc.9b00043
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
9000
Number of atoms
45000
Elements included
C, H
Properties included
energy, atomic forces
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