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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: cc-by-4.0
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: Chig-AIMD random train
----
-### Cite this dataset  
-Wang, T., He, X., Li, M., Shao, B., and Liu, T. _Chig-AIMD random train_. ColabFit, 2023. https://doi.org/10.60732/fac841ac
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_dsikv10na4f8_0  
-# 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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### 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, cauchy stress