Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Crystal structure prediction with machine learning-based element
  substitution   The prediction of energetically stable crystal structures formed by a given
chemical composition is a central problem in solid-state physics. In principle,
the crystalline state of assembled atoms can be determined by optimizing the
energy surface, which in turn can be evaluated using first-principles
calculations. However, performing the iterative gradient descent on the
potential energy surface using first-principles calculations is prohibitively
expensive for complex systems, such as those with many atoms per unit cell.
Here, we present a unique methodology for crystal structure prediction (CSP)
that relies on a machine learning algorithm called metric learning. It is shown
that a binary classifier, trained on a large number of already identified
crystal structures, can determine the isomorphism of crystal structures formed
by two given chemical compositions with an accuracy of approximately 96.4\%.
For a given query composition with an unknown crystal structure, the model is
used to automatically select from a crystal structure database a set of
template crystals with nearly identical stable structures to which element
substitution is to be applied. Apart from the local relaxation calculation of
the identified templates, the proposed method does not use ab initio
calculations. The potential of this substation-based CSP is demonstrated for a
wide variety of crystal systems.

12
The categories of this paper are: nucl-th
21
The categories of this paper are: adap-org
2
The categories of this paper are: math
26
The categories of this paper are: bayes-an
29
The categories of this paper are: funct-an
24
The categories of this paper are: dg-ga
7
The categories of this paper are: hep-th
28
The categories of this paper are: alg-geom
25
The categories of this paper are: patt-sol
30
The categories of this paper are: q-alg
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The categories of this paper are: solv-int
37
The categories of this paper are: supr-con
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The categories of this paper are: plasm-ph
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The categories of this paper are: acc-phys
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The categories of this paper are: astro-ph
9
The categories of this paper are: nlin