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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 C2DB
----
-# Dataset  
-JARVIS C2DB  
-### Description  
-The JARVIS-C2DB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations from the Computational 2D Database (C2DB), which contains a variety of properties for 2-dimensional materials across more than 30 differentcrystal structures. JARVIS is a set of tools and datasets built to meet current materials design challenges.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian S Thygesen  
-### Publication  
-https://doi.org/10.1088/2053-1583/aacfc1  
-### Original data link 
-https://ndownloader.figshare.com/files/28682010  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-3520  
-### Number of atoms  
-17990  
-### Elements included  
-Te, Ti, Ag, Ca, I, S, C, H, O, W, In, Br, Cr, N, F, Mg, Al, Pd, Ni, Se, Zr, Co, Cl, Cs, P, Hf, Zn, Sr, Y, V, As, Ir, Rh, Ta, Bi, Mn, Mo, Pt, Nb, Sb, Hg, Ge, Sc, Cu, B, Sn, Au, Pb, Ru, Si, Fe, Ga, Re, Tl, Os, K, Li, Rb, Cd, Ba, Na  
-### Properties included  
-energy, atomic forces, electronic band gap, cauchy stress  
-### Cite this dataset
-Haastrup, S., Strange, M., Pandey, M., Deilmann, T., Schmidt, P. S., Hinsche, N. F., Gjerding, M. N., Torelli, D., Larsen, P. M., Riis-Jensen, A. C., Gath, J., Jacobsen, K. W., Mortensen, J. J., Olsen, T., and Thygesen, K. S. _JARVIS C2DB_. ColabFit, 2023. https://doi.org/10.60732/37c26dae