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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: xxMD-CASSCF validation
----
-### Cite this dataset  
-Pengmei, Z., Shu, Y., and Liu, J. _xxMD-CASSCF validation_. ColabFit, 2023. https://doi.org/10.60732/cea2a8c1
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_e0nl35x6dl85_0  
-# Dataset  Name  
-xxMD-CASSCF validation  
-### Description  
-Validation dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Zihan Pengmei, Yinan Shu, Junyu Liu  
-### Publication  
-https://doi.org/10.48550/arXiv.2308.11155  
-### Original data link 
-https://github.com/zpengmei/xxMD  
-### License  
-CC-BY-4.0  
-### Number of unique molecular configurations  
-64848  
-### Number of atoms  
-701516  
-### Elements included  
-C, H, O, S, N  
-### Properties included  
-energy, atomic forces, cauchy stress