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

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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]
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Database: Engineering Source
Description
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]
ISSN:09270256
DOI:10.1016/j.commatsci.2025.114151