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NICE
====

NICE (N-body Iteratively Contracted Equivariants) is a set of tools designed for calculation of
invariant and covariant atomic structure representations. It allows to
automatically select most informative combinations of high order spectrum elements
and perform their efficient computation using recurrence relations.
NICE (N-body Iteratively Contracted Equivariants) is a set of tools designed for the calculation of
invariant and covariant atomic structure representations. It allows for
automatic selection of the most informative combinations of high order spectrum elements
and performs their efficient computation using recurrence relations.

Though being designed specifically for atomistic machine learning, NICE in principle
can be applied to other machine learning tasks which involves signals in a ball or on a sphere with necessasity to produce invariant or covariant output.
Although it is designed specifically for atomistic machine learning, NICE in principle
can be applied to other machine learning tasks, such as those which involve signals in a ball or on a sphere, all which require invariant or covariant outputs.

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Installation
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Documentation
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Documentation is `here <https://serfg.github.io/nice/>`_
Documentation can be found `here <https://serfg.github.io/nice/>`_

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References
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If you are using NICE please cite `this article <https://aip.scitation.org/doi/10.1063/5.0021116>`_.
If you are using NICE, please cite `this article <https://aip.scitation.org/doi/10.1063/5.0021116>`_.

[1] Nigam, Jigyasa, Sergey Pozdnyakov, and Michele Ceriotti. "Recursive evaluation and iterative contraction of N-body equivariant features." The Journal of Chemical Physics 153.12 (2020): 121101.
[1] Jigyasa Nigam, Sergey Pozdnyakov, and Michele Ceriotti. "Recursive evaluation and iterative contraction of N-body equivariant features." The Journal of Chemical Physics 153.12 (2020): 121101.

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