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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