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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: COLL train
----
-### Cite this dataset  
-Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. _COLL train_. ColabFit, 2023. https://doi.org/10.60732/f95867ef
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_cifhpgzw3ckj_0  
-# Dataset  Name  
-COLL train  
-### Description  
-Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Johannes Gasteiger, Shankari Giri, Johannes T. Margraf, Stephan Günnemann  
-### Publication  
-https://doi.org/10.48550/arXiv.2011.14115  
-### Original data link 
-https://doi.org/10.6084/m9.figshare.13289165.v1  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-120000  
-### Number of atoms  
-1225350  
-### Elements included  
-C, H, O  
-### Properties included  
-energy, atomization energy, atomic forces, cauchy stress