CA-9_BB_validation / README.md
gpwolfe's picture
Upload README.md with huggingface_hub
3cfc9f9 verified
metadata
configs:
  - config_name: default
    data_files: main/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: CA-9 BB validation

Dataset

CA-9 BB validation

Description

Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB 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

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

4003

Number of atoms

233034

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 BB validation. ColabFit, 2023. https://doi.org/10.60732/95c19122