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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: C NPJ2020
----
-# Dataset  
-C NPJ2020  
-### Description  
-The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Mingjian Wen, Ellad B. Tadmor  
-### Publication  
-https://doi.org/10.1038/s41524-020-00390-8  
-### Original data link 
-https://doi.org/10.6084/m9.figshare.12649811.v1  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-4776  
-### Number of atoms  
-228852  
-### Elements included  
-C  
-### Properties included  
-energy, atomic forces, cauchy stress  
-### Cite this dataset
-Wen, M., and Tadmor, E. B. _C NPJ2020_. ColabFit, 2023. https://doi.org/10.60732/e65112ef