ThermoParser: Streamlined Analysis of ThermoelectricProperties
Kieran B. Spooner, Maud Einhorn, Daniel W. Davies, David O. Scanlon
Abstract
Thermoelectric materials, which convert heat into electricity, could be an important renewable energy source to help slow the encroaching climate crisis, not only by displacing fossil fuels, but by recycling waste heat, which makes up around 50 % of generated energy. With the growing computational capacity and development of several codes to calculate the key properties of thermoelectrics, they have become an increasingly popular area of computational materials research in recent years. Thermal transport packages include Phonopy, Phono3py, ShengBTE/ almaBTE, ALAMODE, TDEP and HiPhive; and electronic transport packages include BoltzTraP, BoltzTraP2, EPW, EPA, EPIC STAR, AMSET, Perturbo, TOSSPB and ElecTra. While separate packages are required for such different calculations, this makes data analysis complex, needing to load in different file formats, account for different data arrangements (e.g. array shapes), and convert to consistent units, even before one begins analysing anything. ThermoParser deals with these time-consuming and error-prone problems by loading data from multiple codes into a consistent data format with informative metadata, and facilitates the post-processing of thermoelectric properties by using this to accurately calculate and visualise them through an easy-to-use command-line interface (CLI) and a fully customisable Python package. Some of its utility can be seen by its use in the literature (sometimes under its former name, ThermoPlotter).