--- 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 --- ###
Cite this dataset Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. _C7H10O2_. ColabFit, 2023. https://doi.org/10.60732/64be4f16
#### 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
# 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. 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).
#### 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)