# Predicting symmetric structures of large crystals with GPU-based Ising machines

https://mdr.nims.go.jp/datasets/b7bab30b-3174-409d-9c1b-bcea2704e509

## File

- [s42005-025-02380-y.pdf](https://mdr.nims.go.jp/filesets/12d30c4c-c74c-4d1c-bc66-843b1f683e67/download) ([Detail](https://mdr.nims.go.jp/filesets/12d30c4c-c74c-4d1c-bc66-843b1f683e67.md))

## Id

b7bab30b-3174-409d-9c1b-bcea2704e509

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-07T20:30:33.603791Z

## Updated at

2025-12-09T07:30:31.297614Z

## Published at

2025-12-09T03:30:33.744396Z

## Doi



## First published url

https://doi.org/10.1038/s42005-025-02380-y

## Date published

2025-11-26

## Recorded date published



## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Predicting symmetric structures of large crystals with GPU-based Ising machines
  title_type: original
  lang: en

## Description

- description: Solving black-box optimization problems with Ising machines is increasingly
    common in materials science. However, their application to crystal structure prediction
    (CSP) is still ineffective due to symmetry agnostic encoding of atomic coordinates.
    We introduce CRYSIM, an algorithm that encodes the space group, the Wyckoff positions
    combination, and coordinates of independent atomic sites as separate variables.
    This encoding reduces the search space substantially by exploiting the symmetry
    in space groups. When CRYSIM is interfaced to Fixstars Amplify, a GPU-based Ising
    machine, its prediction performance is competitive with CALYPSO and Bayesian optimization
    for crystals containing more than 150 atoms in a unit cell. Although it is not
    realistic to interface CRYSIM to current small-scale quantum devices, it has the
    potential to become the standard CSP algorithm in the coming quantum age.
  description_type: abstract
  lang: und

## Creator

- name: Chen Liang
  role: author
- name: Diptesh Das
  role: author
- name: Jiang Guo
  role: author
- name: Ryo Tamura
  role: author
  orcid: https://orcid.org/0000-0002-0349-358X
- name: Zetian Mao
  role: author
  orcid: https://orcid.org/0000-0002-4853-7574
- name: Koji Tsuda
  role: author
  orcid: https://orcid.org/0000-0002-4288-1606

## Contact agent



## Publisher

organization: Springer Science and Business Media LLC

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## Keyword

- subject: crystal structure prediction
  schema: not_defined
- subject: Ising machine
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/

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## Journal

- title: Communications Physics
  issn: '23993650'
  volume: '8'
  issue: '1'
  article_number: '477'

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## Funding

- identifier: JPMJER1903
  funder_name: MEXT | JST | Exploratory Research for Advanced Technology
- identifier: JPMJCR21O2
  funder_name: MEXT | JST | Core Research for Evolutional Science and Technology
- identifier: 23K16942
  funder_name: MEXT | Japan Society for the Promotion of Science
- identifier: '202306210120'
  funder_name: China Scholarship Council

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## Fileset

- id: 12d30c4c-c74c-4d1c-bc66-843b1f683e67
  filename: s42005-025-02380-y.pdf
  content_type: application/pdf
  size: 2422076
  md5: 7b1f31859489acf0a296d3e17642195c

## Thumbnail

fileset_id: 12d30c4c-c74c-4d1c-bc66-843b1f683e67
filename: s42005-025-02380-y.pdf