The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning

Eriksson, Fredrik; Fransson, Erik; Erhart, Paul

doi:10.1002/adts.201800184

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The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning

Author(s): Fredrik Eriksson ¹ , Erik Fransson ¹ , Paul Erhart ¹

Publication date Created: March 18 2019

Publication date (Electronic): February 11 2019

Journal: Advanced Theory and Simulations

Publisher: Wiley

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ShengBTE: A solver of the Boltzmann transport equation for phonons

Nebil A. Katcho, Wu Li, Jesus Carrete … (2014)

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SymPy: symbolic computing in Python

Aaron Meurer, Christopher Smith, Mateusz Paprocki … (2017)

SymPy is an open source computer algebra system written in pure Python. It is built with a focus on extensibility and ease of use, through both interactive and programmatic applications. These characteristics have led SymPy to become a popular symbolic library for the scientific Python ecosystem. This paper presents the architecture of SymPy, a description of its features, and a discussion of select submodules. The supplementary material provide additional examples and further outline details of the architecture and features of SymPy.