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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: cc0-1.0
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: flexible molecules JCP2021
----
-### Cite this dataset  
-Vassilev-Galindo, V., Fonseca, G., Poltavsky, I., and Tkatchenko, A. _flexible molecules JCP2021_. ColabFit, 2023. https://doi.org/10.60732/71f8031b
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_i23sbm1o45sj_0  
-# Dataset  Name  
-flexible molecules JCP2021  
-### Description  
-Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversion; and configurations of glycine as a simpler comparison molecule. All calculations were performed in FHI-aims software using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Tkatchenko-Scheffler (TS) method to account for van der Waals (vdW) interactions. The azobenzene sets contain calculations from several different MD simulations, including two long simulations initialized at 300 K; short simulations (300 steps) initialized at 300 K and shorter (.5fs) timestep; four simulations, two starting from each of cis and trans isomer, at 750 K (initialized at 3000 K); and simulations at 50 K (initialized at 300 K). The glycine isomerization set was built using one MD simulation starting from each of two different minima. Initializatin and simulation temperature were 500 K.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### Dataset authors  
-Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko  
-### Publication  
-https://doi.org/10.1063/5.0038516  
-### Original data link 
-https://doi.org/10.1063/5.0038516  
-### License  
-CC0-1.0  
-### Number of unique molecular configurations  
-69182  
-### Number of atoms  
-1520340  
-### Elements included  
-C, H, N, O  
-### Properties included  
-energy, atomic forces, cauchy stress