Dataset
ANI-Al_NC2021-train
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| Name | ANI-Al_NC2021-train |
|---|---|
| Extended ID | ANI-Al_NC2021-train__Smith-Nebgen-Mathew-Chen-Lubbers-Burakovsky-Tretiak-Nam-Germann-Fensin-Barros__DS_tz8gsj3xi2g4_0 |
| Description | Approximately 2800 configurations from a train 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/af254882
https://commons.datacite.org/doi.org/10.60732/af254882 https://doi.datacite.org/dois/10.60732%2Faf254882 https://doi.org/10.60732/af254882 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-train." ColabFit, 2023. https://doi.org/10.60732/af254882. 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 | 2,864 |
| Number of Atoms | 375,121 |
| Links |
https://github.com/atomistic-ml/ani-al https://doi.org/10.1038/s41467-021-21376-0 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_tz8gsj3xi2g4_0 |
| Files | colabfitspec.json |
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