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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 test 300K
+---
+# Dataset  
+3BPA test 300K  
+### Description  
+Test 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  
+1669  
+### Number of atoms  
+45063  
+### Elements included  
+C, H, N, O  
+### Properties included  
+energy, atomic forces, cauchy stress  
+### Cite this dataset
+Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. _3BPA test 300K_. ColabFit, 2023. https://doi.org/10.60732/5737de70