---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: 3BPA train mixed
---
### <details><summary>Cite this dataset </summary>Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. _3BPA train mixed_. ColabFit, 2023. https://doi.org/10.60732/1dbc6d0a</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_v88913tvdxbr_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
3BPA train mixed  
### Description  
Training configurations with MD simulation performed at 300K, 600K and 1200K from 3BPA dataset, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.  
### Dataset authors  
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi  
### Publication  
https://doi.org/10.1021/acs.jctc.1c00647  
### Original data link  
https://doi.org/10.1021/acs.jctc.1c00647  
### License  
CC-BY-4.0  
### Number of unique molecular configurations  
500  
### Number of atoms  
13500  
### Elements included  
C, H, N, O  
### Properties included  
energy, atomic forces  
<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)