---
configs:
- config_name: default
  data_files: "main/*.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: CA-9 validation
---
# Dataset  
CA-9 validation  
### Description  
Configurations from CA-9 dataset used during validation step for NNP_CA-9 potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials  
<br>Additional details stored in dataset columns prepended with "dataset_".  
### Dataset authors  
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto  
### Publication  
https://doi.org/10.1016/j.cartre.2021.100027  
### Original data link 
https://doi.org/10.24435/materialscloud:6h-yj  
### License  
CC-BY-4.0  
### Number of unique molecular configurations  
8000  
### Number of atoms  
436601  
### Elements included  
C  
### Properties included  
energy, atomic forces, cauchy stress  
### Cite this dataset
Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. _CA-9 validation_. ColabFit, 2023. https://doi.org/10.60732/5cebd981