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---
configs:
- config_name: default
data_files: "co/*.parquet"
- config_name: info
data_files: "ds.parquet"
license: cc0-1.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: C7H10O2
---
### <details><summary>Cite this dataset </summary>Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. _C7H10O2_. ColabFit, 2023. https://doi.org/10.60732/64be4f16</details>
#### This 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
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
<br><hr>
# 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
<br>
<hr>
# 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. If `cs/` 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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
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