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Creators/Authors contains: "Spellings, Matthew"

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  1. ; ; ; (, ACS Nano)
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  2. ; ; ; (, Materials Data Facility)
    This dataset accompanies the “Local structural features elucidate crystallization of complex structures” preprint (https://arxiv.org/abs/2401.13765) by M. M. Martirossyan, M. Spellings, H. Pan, and J. Dshemuchadse. This dataset is built to be used in conjunction with the GitHub code (https://github.com/capecrystal/local-structural-features) for training order metrics with machine learning methods. In this work, we show that this method can distinguish different crystallographic sites in highly complex structures of varying complexity and coordination number, and it can be used to study the growth trajectories of such structures. The dataset includes self-assembly trajectories from 10 different crystal structures and 2 trajectories of the same structure assembling via different crystallization pathways. A README.txt file is included for parsing the data. 
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  3. ; ; ; ; ; (, Computer Physics Communications)
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  4. ; ; ; ; ; (, Proceedings of the Python in Science Conference)
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  5. ; ; ; (, Journal of Computational Physics)
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