README.md

metadata

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
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema