--- 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
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