Dataset
ANI-Al_NC2021-test
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | ANI-Al_NC2021-test |
|---|---|
| Extended ID | ANI-Al_NC2021-test__Smith-Nebgen-Mathew-Chen-Lubbers-Burakovsky-Tretiak-Nam-Germann-Fensin-Barros__DS_bnnyjpaqb09i_0 |
| Description | Approximately 2800 configurations from a test dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training and testing an ANI neural network model. |
| Authors |
Justin S. Smith Benjamin Nebgen Nithin Mathew Jie Chen Nicholas Lubbers Leonid Burakovsky Sergei Tretiak Hai Ah Nam Timothy Germann Saryu Fensin Kipton Barros |
| DOI |
10.60732/d1e27447
https://commons.datacite.org/doi.org/10.60732/d1e27447 https://doi.datacite.org/dois/10.60732%2Fd1e27447 https://doi.org/10.60732/d1e27447 Cite as: Smith, J. S., Nebgen, B., Mathew, N., Chen, J., Lubbers, N., Burakovsky, L., Tretiak, S., Nam, H. A., Germann, T., Fensin, S., and Barros, K. "ANI-Al NC2021-test." ColabFit, 2023. https://doi.org/10.60732/d1e27447. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Al (100.0%)
|
| Number of Configurations | 2,769 |
| Number of Atoms | 357,851 |
| Publication Link | https://doi.org/10.1038/s41467-021-21376-0 |
| Data Source Link | https://github.com/atomistic-ml/ani-al |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_bnnyjpaqb09i_0 |
| Downloads | 7 |
| 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.