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1,
1,
1,
1,
1
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| 3
| 0
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[
0,
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[
"dsC7O2H10nsd_6026"
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0480/MD_1073173502537439292770480.json
| null |
{"dipole-moment": 3.9514, "electronic-spatial-extent": 1359.3605, "enthalpy": -422.523086, "heat-capacity": 32.613, "homo-energy": -0.23869, "homo-lumo-gap": 0.22453, "internal-energy-298K": -422.52403, "lumo-energy": -0.01416, "polarizability": 77.43, "zpve": 0.155453, "hash": "10731735025374392927704809101646507596537794177280928785142030516161668170605558376475387628060088241736441924397678140406280709117579539351733840663262263", "id": "MD_1073173502537439292770480"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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Cite this dataset
Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. C7H10O2. ColabFit, 2023. https://doi.org/10.60732/64be4f16
Cite this dataset
Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. C7H10O2. ColabFit, 2023. https://doi.org/10.60732/64be4f16This 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_olmzgsz9hmxy_0
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Dataset Name
C7H10O2
Description
6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
Dataset authors
Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/sdata.2014.22
Original data link
https://doi.org/10.6084/m9.figshare.c.978904.v5
License
CC0-1.0
Number of unique molecular configurations
6094
Number of atoms
115786
Elements included
C, H, 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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