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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: WS22 urea
----
-### Cite this dataset  
-Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. _WS22 urea_. ColabFit, 2023. https://doi.org/10.60732/8f44aef0
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_0upwmrh3apql_0  
-# Dataset  Name  
-WS22 urea  
-### Description  
-Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti  
-### Publication  
-https://doi.org/10.1038/s41597-023-01998-3  
-### Original data link 
-https://doi.org/10.5281/zenodo.7032333  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-120000  
-### Number of atoms  
-960000  
-### Elements included  
-C, H, N, O  
-### Properties included  
-energy, atomic forces, cauchy stress