---
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: Chig-AIMD random train
---
### <details><summary>Cite this dataset </summary>Wang, T., He, X., Li, M., Shao, B., and Liu, T. _Chig-AIMD random train_. ColabFit, 2023. https://doi.org/10.60732/fac841ac</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_dsikv10na4f8_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
Chig-AIMD random train  
### Description  
Training configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.  
### Dataset authors  
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu  
### Publication  
https://doi.org/10.6084/m9.figshare.22786730.v4  
### Original data link  
https://doi.org/10.1038/s41597-023-02465-9  
### License  
CC-BY-4.0  
### Number of unique molecular configurations  
1592677  
### Number of atoms  
264384382  
### Elements included  
C, H, N, O  
### Properties included  
energy, atomic forces  
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<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)