Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Accelerating CALYPSO Structure Prediction by Data-driven Learning of
  Potential Energy Surface   Ab initio structure prediction methods have been nowadays widely used as
powerful tools for structure searches and material discovery. However, they are
generally restricted to small systems owing to the heavy computational cost of
underlying density functional theory (DFT) calculations. In this work, by
combining state-of-art machine learning (ML) potential with our in-house
developed CALYPSO structure prediction method, we developed two acceleration
schemes for structure prediction toward large systems, in which ML potential is
pre-constructed to fully replace DFT calculations or trained in an on-the-fly
manner from scratch during the structure searches. The developed schemes have
been applied to medium- and large-sized boron clusters, which are challenging
cases for both construction of ML potentials and extensive structure searches.
Experimental structures of B36 and B40 clusters can be readily reproduced, and
the putative global minimum structure for B84 cluster is proposed, where
substantially less computational cost by several orders of magnitude is evident
if compared with full DFT-based structure searches. Our results demonstrate a
viable route for structure prediction toward large systems via the combination
of state-of-art structure prediction methods and ML techniques.

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The categories of this paper are: atom-ph
24
The categories of this paper are: dg-ga
7
The categories of this paper are: hep-th
9
The categories of this paper are: nlin
15
The categories of this paper are: nucl-ex
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The categories of this paper are: chem-ph
31
The categories of this paper are: ao-sci
1
The categories of this paper are: cs
6
The categories of this paper are: astro-ph
17
The categories of this paper are: q-fin
27
The categories of this paper are: comp-gas
19
The categories of this paper are: eess
0
The categories of this paper are: hep-ph
12
The categories of this paper are: nucl-th
21
The categories of this paper are: adap-org
14
The categories of this paper are: math-ph