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PO_4992869699725134093579175 | 4992869699725134093579175161335210253413318962850652537529788742466851475070568525978996820822887205459839712173124182920469197506547292089031802692085621 | 2025-04-16T21:52:07 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -13,691.650554 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4652872493158704821819851 | 465287249315870482181985132774405655623301114299000553645294255694652385045468433398717251371163255124217248558291422327266130126108874450123658899129455 | 8465634067600946221515563181828524137479783200326889126310677166461412808992923704336748468752198004671678749687457936983805827614074903901258527368230808 | [
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[
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false,
false,
false
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"C",
"H",
"N",
"O"
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0.3181818181818182,
0.5909090909090909,
0.045454545454545456,
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6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
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PO_4982063001717469170788696 | 4982063001717469170788696264682060160898860937332345635982977771726696558011938792464633626778009913094298049932807964246824238943597795747653604033155372 | 2025-04-16T16:56:02 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -10,906.877943 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6917138082279385415367053 | 6917138082279385415367053312912835429104102599239881218634569894972168709789936451272718652380581764465841777059941230595786940701912727387681943205744824 | 6156546514183795186573846905850226294704968625313566977212423700397702158146814367231561265074935236024674244019869058870812191285832303434499638944631175 | [
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[
0.966456,
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0.033814
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[
2.... | [
false,
false,
false
] | C7H7NO | C7H7NO | A7B7CD | [
"C",
"H",
"N",
"O"
] | [
0.4375,
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8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
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0,
0,
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PO_4987603702509232837862012 | 4987603702509232837862012528942239132695156573295708044611695690727809314809336482621237419827740520238063026348945495440834752768505162129844358795766165 | 2025-04-16T21:13:01 | DS_3td9plyix4ib_0 | 1 | Gaussian | null | -11,917.699355 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5470544183248342631556294 | 5470544183248342631556294841332150120980731633034526091957676405769835140230832099470209537710689579623707458962888751623723619034360012282432832742793559 | 6302981986085128196561846005326949025675210017259400176697412853616705588014703679759611633285307949893346250759805100768930125599619765582280790742289810 | [
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1.617496
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[
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[
-1.... | [
false,
false,
false
] | C6H7NO2 | C6H7NO2 | A7B6C2D | [
"C",
"H",
"N",
"O"
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0.375,
0.4375,
0.0625,
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8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"CHON_3027"
] | null | data/MD/3233/MD_2603606962396995252223233.json | null | null | null | {"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"} |
PO_4986601013894109125427823 | 49866010138941091254278235238225667662583841260004643235357699834579554952375995388547287620920125178699429113796580010960185979840809821678142011461781 | 2025-04-16T18:14:17 | DS_3td9plyix4ib_0 | 1 | Octopus | DFT | -1,962.312526 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1271769229243062247309611 | 12717692292430622473096114157197014658765495525038335277958193991828762472337959120331151069449025830726040153962410367772222118357119974294288110233919073 | 4857158161652485917517856095723782021711547612449337408435430521693094363929269406626551474974608297009241361513628652494153813710637136457187213833674202 | [
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[
-1.17976355,
-1.88805... | [
false,
false,
false
] | CHN5O | CHN5O | A5BCD | [
"C",
"H",
"N",
"O"
] | [
0.125,
0.125,
0.625,
0.125
] | [
7,
6,
7,
7,
8,
7,
7,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"CHON_1061"
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End of preview. Expand in Data Studio
Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779
Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_3td9plyix4ib_0
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Dataset Name
CHON JCP 2020
Description
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
Dataset authors
Berk Onat, Christoph Ortner, James R. Kermode
Publication
https://doi.org/10.1063/5.0016005
Original data link
https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets
License
MIT
Number of unique molecular configurations
3774
Number of atoms
60197
Elements included
C, H, N, O
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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