# Atomic descriptors generated from coordination polyhedra in crystal structures

https://mdr.nims.go.jp/datasets/2c0bacad-681f-46f3-98d6-349a51d14c29

## Files

- [Atomic descriptors generated from coordination polyhedra in crystal structures.pdf](https://mdr.nims.go.jp/filesets/04d31bd1-2dd8-457b-9657-3369aad205a9/download) ([Detail](https://mdr.nims.go.jp/filesets/04d31bd1-2dd8-457b-9657-3369aad205a9.md))

## Id

2c0bacad-681f-46f3-98d6-349a51d14c29

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-11-14T07:39:24.887873Z

## Updated at

2024-11-21T07:35:29.293533Z

## Published at

2024-11-21T07:35:29.427257Z

## Doi



## First published url

https://doi.org/10.1080/27660400.2021.1986359

## Date published

2021-01-01

## Recorded date published

2021-1-1

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Atomic descriptors generated from coordination polyhedra in crystal structures
  title_type: original
  lang: en

## Description

- description: 機械学習による無機材料の物性予測を促進するため、局所結晶構造に基づく原子記述子を開発した。配位多面体の出現行列に特異値分解を適用し、配位原子と配位多面体の位相に基づく2種の記述子を生成した。これらを用いたクラスタリングでは、周期表における同族元素間の類似性だけでなく、隣接元素間の類似性も反映された。この記述子を用いた生成エネルギーとバンドギャップの機械学習予測では、従来の物性記述子と比べて予測精度と汎化性能が向上した。
  description_type: abstract
  lang: und

## Creator

- name: Yuki Inada
  role: author
- name: Yukari Katsura
  role: author
  orcid: https://orcid.org/0000-0002-8905-2995
  organization: National Institute for Materials Science
- name: Masaya Kumagai
  role: author
- name: Kaoru Kimura
  role: author

## Contact agent



## Publisher

organization: Informa UK Limited

## Managing organization



## Keyword

- subject: Materials informatics
  schema: not_defined
- subject: machine learning
  schema: not_defined
- subject: atomic descriptors
  schema: not_defined
- subject: coordination polyhedra
  schema: not_defined
- subject: formation energy prediction
  schema: not_defined
- subject: band gap prediction
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: 'Science and Technology of Advanced Materials: Methods'
  issn: '27660400'
  volume: '1'
  issue: '1'
  start_page: 200
  end_page: 212

## Conference



## Related item



## Funding

- identifier: JPMJCR19J1
  funder_name: Japan Science and Technology Agency

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 04d31bd1-2dd8-457b-9657-3369aad205a9
  filename: Atomic descriptors generated from coordination polyhedra in crystal structures.pdf
  content_type: application/pdf
  size: 13392185
  md5: 1e05179b2de778952084c9b4459020d1

## Thumbnail

fileset_id: 04d31bd1-2dd8-457b-9657-3369aad205a9
filename: Atomic descriptors generated from coordination polyhedra in crystal structures.pdf