View in EDS

Tepkit: A toolkit for measuring and visualizing interatomic force constants and accelerating transport-property calculations.

Saved in:
Bibliographic Details
Title: Tepkit: A toolkit for measuring and visualizing interatomic force constants and accelerating transport-property calculations.
Authors: Cao, Shu-Hao1 (AUTHOR), Chen, Xiang-Rong1 (AUTHOR), Zeng, Zhao-Yi1,2 (AUTHOR) zhaoyizeng@cqnu.edu.cn, Geng, Hua-Yun3 (AUTHOR)
Source: Computational Materials Science. Sep2025, Vol. 259, pN.PAG-N.PAG. 1p.
Subjects: Thermoelectric materials, Ab-initio calculations, Transport theory, High performance computing, Python programming language, Molecular force constants, Workflow management systems, Computer software
Abstract: [Display omitted] • Measure and visualize interatomic force constants (IFCs) of materials. • Accelerate calculations of anharmonic IFCs with optimized workflows. • Automate workflows of transport and thermoelectric properties calculations. • Parse, vectorize, and visualize transport properties data from various programs. • Provide a user-friendly modular CLI toolkit for ab initio materials research. The rising demand for energy conversion and thermal management has made the study of transport and thermoelectric properties increasingly important. As an emerging method, high-throughput computing provides an efficient means to quickly evaluate material properties. However, there remains a persistent shortage of tools for building workflows to compute transport properties. Herein, we introduce Tepkit , a Python package with a command-line interface that provides a set of useful commands to accelerate and automate the ab initio calculation workflow for computing and analyzing transport and thermoelectric properties of materials. Tepkit can measure the strength of interatomic force constants (IFCs) using their root-mean-square values to analyze interatomic interactions and predict the appropriate cutoff radius, thereby accelerating the calculation of higher-order IFCs. It can automate the data-processing steps and identify duplicate jobs in the commonly used BoltzTraP–ShengBTE-type workflow to efficiently obtain results and directly export figures. This article introduces the main features of the program and demonstrates its functionalities with some examples. [ABSTRACT FROM AUTHOR]
Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 187665457
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Tepkit: A toolkit for measuring and visualizing interatomic force constants and accelerating transport-property calculations.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Cao%2C+Shu-Hao%22">Cao, Shu-Hao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Xiang-Rong%22">Chen, Xiang-Rong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zeng%2C+Zhao-Yi%22">Zeng, Zhao-Yi</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> zhaoyizeng@cqnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Geng%2C+Hua-Yun%22">Geng, Hua-Yun</searchLink><relatesTo>3</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Sep2025, Vol. 259, pN.PAG-N.PAG. 1p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Thermoelectric+materials%22">Thermoelectric materials</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Transport+theory%22">Transport theory</searchLink><br /><searchLink fieldCode="DE" term="%22High+performance+computing%22">High performance computing</searchLink><br /><searchLink fieldCode="DE" term="%22Python+programming+language%22">Python programming language</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+force+constants%22">Molecular force constants</searchLink><br /><searchLink fieldCode="DE" term="%22Workflow+management+systems%22">Workflow management systems</searchLink><br /><searchLink fieldCode="DE" term="%22Computer+software%22">Computer software</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] • Measure and visualize interatomic force constants (IFCs) of materials. • Accelerate calculations of anharmonic IFCs with optimized workflows. • Automate workflows of transport and thermoelectric properties calculations. • Parse, vectorize, and visualize transport properties data from various programs. • Provide a user-friendly modular CLI toolkit for ab initio materials research. The rising demand for energy conversion and thermal management has made the study of transport and thermoelectric properties increasingly important. As an emerging method, high-throughput computing provides an efficient means to quickly evaluate material properties. However, there remains a persistent shortage of tools for building workflows to compute transport properties. Herein, we introduce Tepkit , a Python package with a command-line interface that provides a set of useful commands to accelerate and automate the ab initio calculation workflow for computing and analyzing transport and thermoelectric properties of materials. Tepkit can measure the strength of interatomic force constants (IFCs) using their root-mean-square values to analyze interatomic interactions and predict the appropriate cutoff radius, thereby accelerating the calculation of higher-order IFCs. It can automate the data-processing steps and identify duplicate jobs in the commonly used BoltzTraP–ShengBTE-type workflow to efficiently obtain results and directly export figures. This article introduces the main features of the program and demonstrates its functionalities with some examples. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=187665457
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.commatsci.2025.114151
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Thermoelectric materials
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Transport theory
        Type: general
      – SubjectFull: High performance computing
        Type: general
      – SubjectFull: Python programming language
        Type: general
      – SubjectFull: Molecular force constants
        Type: general
      – SubjectFull: Workflow management systems
        Type: general
      – SubjectFull: Computer software
        Type: general
    Titles:
      – TitleFull: Tepkit: A toolkit for measuring and visualizing interatomic force constants and accelerating transport-property calculations.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Cao, Shu-Hao
      – PersonEntity:
          Name:
            NameFull: Chen, Xiang-Rong
      – PersonEntity:
          Name:
            NameFull: Zeng, Zhao-Yi
      – PersonEntity:
          Name:
            NameFull: Geng, Hua-Yun
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 09
              Text: Sep2025
              Type: published
              Y: 2025
          Identifiers:
            – Type: issn-print
              Value: 09270256
          Numbering:
            – Type: volume
              Value: 259
          Titles:
            – TitleFull: Computational Materials Science
              Type: main
ResultId 1