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README.md

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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: 3BPA train 300K
----
-### Cite this dataset  
-Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. _3BPA train 300K_. ColabFit, 2023. https://doi.org/10.60732/5f5bae68
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_hu0btdblv8x6_0  
-# Dataset  Name  
-3BPA train 300K  
-### Description  
-Training configurations with MD simulations performed at 300K from 3BPA, 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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### 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, cauchy stress