Dataset

ANI-Al_NC2021-test



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Name ANI-Al_NC2021-test
Extended ID ANI-Al_NC2021-test_SmithNebgenMathewChenLubbersBurakovskyTretiakNamGermannFensinBarros__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
Elements Al (100.0%)
Number of Data Objects 2,770
Number of Configurations 2,872
Number of Atoms 371,645
Links https://doi.org/10.1038/s41467-021-21376-0
https://github.com/atomistic-ml/ani-al
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_bnnyjpaqb09i_0
Files colabfitspec.json

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