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README.md

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+---
+configs:
+- config_name: default
+  data_files: "main/*.parquet"
+license: cc0-1.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: C7H10O2
+---
+# Dataset  
+C7H10O2  
+### Description  
+6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.  
+<br>Additional details stored in dataset columns prepended with "dataset_".  
+### Dataset authors  
+Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp, O. Anatole von Lilienfeld  
+### Publication  
+https://doi.org/10.1038/sdata.2014.22  
+### Original data link 
+https://doi.org/10.6084/m9.figshare.c.978904.v5  
+### License  
+CC0-1.0  
+### Number of unique molecular configurations  
+6095  
+### Number of atoms  
+115805  
+### Elements included  
+C, H, O  
+### Properties included  
+energy, atomic forces, cauchy stress  
+### Cite this dataset
+Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. _C7H10O2_. ColabFit, 2023. https://doi.org/10.60732/64be4f16