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