Dataset

ANI-Al_NC2021-test


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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 2,872
Number of Atoms 371,645
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_bnnyjpaqb09i_0
Files colabfitspec.json

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