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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: JARVIS mlearn
----
-### Cite this dataset  
-Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. _JARVIS mlearn_. ColabFit, 2023. https://doi.org/10.60732/f3f6ad68
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_g9sra4y8efji_0  
-# Dataset  Name  
-JARVIS mlearn  
-### Description  
-The JARVIS_mlearn dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Organic Materials Database (OMDB): a dataset of 12,500 crystal materials for the purpose of training models for the prediction of properties for complex and lattice-periodic organic crystals with large numbers of atoms per unit cell. Dataset covers 69 space groups, 65 elements; averages 82 atoms per unit cell. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong  
-### Publication  
-https://doi.org/10.1021/acs.jpca.9b08723  
-### Original data link 
-https://figshare.com/ndownloader/files/40424156  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-1566  
-### Number of atoms  
-115742  
-### Elements included  
-Si, Cu, Li, Ni, Ge, Mo  
-### Properties included  
-energy, atomic forces, cauchy stress