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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: cc0-1.0
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: MD22 AT AT CG CG
----
-# Dataset  
-MD22 AT AT CG CG  
-### Description  
-Dataset containing MD trajectories of AT-AT-CG-CG DNA base pairs from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller  
-### Publication  
-https://doi.org/10.1126/sciadv.adf0873  
-### Original data link 
-http://sgdml.org/  
-### License  
-CC0-1.0  
-### Number of unique molecular configurations  
-10153  
-### Number of atoms  
-1198054  
-### Elements included  
-C, H, N, O  
-### Properties included  
-energy, atomic forces, cauchy stress  
-### Cite this dataset
-Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. _MD22 AT AT CG CG_. ColabFit, 2023. https://doi.org/10.60732/a87c6d4c