---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
- config_name: configuration_sets
  data_files: "cs/*.parquet"
- config_name: config_set_mapping
  data_files: "cs_co_map/*.parquet"
license: gpl-3.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: AFF JCP 2022
---
### <details><summary>Cite this dataset </summary>Li, H., Zhou, M., Sebastian, J., Wu, J., and Gu, M. _AFF JCP 2022_. ColabFit, 2023. https://doi.org/10.60732/82344f5c</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_5lhmgnxhuia3_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
AFF JCP 2022  
### Description  
Approximately 145,000 configurations of alkane, aspirin, alpha-glucose and uracil, partly taken from the MD-17 dataset, used in training an 'Atomic Neural Net' model.  
### Dataset authors  
Hao Li, Musen Zhou, Jessalyn Sebastian, Jianzhong Wu, Mengyang Gu  
### Publication  
https://doi.org/10.1063/5.0088017  
### Original data link  
https://github.com/UncertaintyQuantification/AFF/tree/master  
### License  
GPL-3.0  
### Number of unique molecular configurations  
143756  
### Number of atoms  
1911045  
### 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)