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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: MISPR
----
-### Cite this dataset  
-Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. _MISPR_. ColabFit, 2023. https://doi.org/10.60732/2b830270
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_rsao7xrpu9ig_0  
-# Dataset  Name  
-MISPR  
-### Description  
-Example dataset for MISPR (Materials Informatics for Structure-Property Relationships) materials science simulation software, with DFT-calculated configuration properties for three different MISPR workflows: nuclear magnetic resonance (NMR) chemical shifts, electrostatic partial charges (ESP) and bond dissociation energies (BDE).  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput  
-### Publication  
-https://github.com/rashatwi/mispr-dataset  
-### Original data link 
-https://doi.org/10.1038/s41598-022-20009-w  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-503  
-### Number of atoms  
-8996  
-### Elements included  
-C, F, H, O, Si, N, S, Cl, P  
-### Properties included  
-energy, atomic forces, cauchy stress