Dataset
CA-9_BR_training
Download Dataset XYZ files Download Dataset Parquet files
| Name | CA-9_BR_training |
|---|---|
| Extended ID | CA-9_BR_training__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_fw7m5d8b0fa9_0 |
| Description | Binning-random configurations from CA-9 dataset used for training NNP_BR 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 |
| Authors |
Daniel Hedman Tom Rothe Gustav Johansson Fredrik Sandin J. Andreas Larsson Yoshiyuki Miyamoto |
| DOI |
10.60732/07b7d297
https://commons.datacite.org/doi.org/10.60732/07b7d297 https://doi.datacite.org/dois/10.60732%2F07b7d297 https://doi.org/10.60732/07b7d297 Cite as: Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. "CA-9 BR training." ColabFit, 2023. https://doi.org/10.60732/07b7d297. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (100.0%) |
| Number of Configurations | 20,013 |
| Number of Atoms | 1,072,779 |
| Links |
https://doi.org/10.24435/materialscloud:6h-yj https://doi.org/10.1016/j.cartre.2021.100027 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_fw7m5d8b0fa9_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.