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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: MTPu 2023
----
-### Cite this dataset  
-Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. _MTPu 2023_. ColabFit, 2023. https://doi.org/10.60732/41115bd2
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_326i4urabisb_0  
-# Dataset  Name  
-MTPu 2023  
-### Description  
-A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Beland  
-### Publication  
-https://doi.org/10.48550/arXiv.2311.15170  
-### Original data link 
-https://gitlab.com/Kazongogit/MTPu  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-1062  
-### Number of atoms  
-71595  
-### Elements included  
-O, Si  
-### Properties included  
-energy, atomic forces, cauchy stress