---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: mit
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: CHON JCP 2020
---
### <details><summary>Cite this dataset </summary>Onat, B., Ortner, C., and Kermode, J. R. _CHON JCP 2020_. ColabFit, 2023. https://doi.org/10.60732/c5e37779</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_3td9plyix4ib_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# 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  
<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)