Neural network embeddings based similarity search method for atomistic systems

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Searching for atomic structures in databases is like finding a needle in the haystack. It is difficult to construct a query that finds what you want, without finding nothing, or everything! In this paper we show how to construct queries for atomic structures that allow you to quickly find similar atomic structures.

You can read more about this work here (it is Open Access):
  1. John Kitchin
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