Delete README.md

README.md

@@ -1,36 +0,0 @@
----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: mit
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: SPICE 2023
----
-### Cite this dataset  
-Eastman, P., Behara, P. K., Dotson, D. L., Galvelis, R., Herr, J. E., Horton, J. T., Mao, Y., Chodera, J. D., Pritchard, B. P., Wang, Y., Fabritiis, G. D., and Markland, T. E. _SPICE 2023_. ColabFit, 2023. https://doi.org/10.60732/a613a175
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_kg0dv12aiq97_0  
-# Dataset  Name  
-SPICE 2023  
-### Description  
-SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. Subsets of the dataset include the following: dipeptides: these provide comprehensive sampling of the covalent interactions found in proteins; solvated amino acids: these provide sampling of protein-water and water-water interactions; PubChem molecules: These sample a very wide variety of drug-like small molecules; monomer and dimer structures from DES370K: these provide sampling of a wide variety of non-covalent interactions; ion pairs: these provide further sampling of Coulomb interactions over a range of distances.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland  
-### Publication  
-https://doi.org/10.1038/s41597-022-01882-6  
-### Original data link 
-https://doi.org/10.5281/zenodo.8222043  
-### License  
-MIT  
-### Number of unique molecular configurations  
-116504  
-### Number of atoms  
-3382829  
-### Elements included  
-Br, C, Ca, Cl, F, H, I, K, Li, N, Na, O, P, S  
-### Properties included  
-energy, formation energy