HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations

TL;DR

HTESP is a Python and Bash software package that automates high-throughput ab initio calculations, streamlining data extraction, input generation, calculation execution, and analysis to accelerate materials discovery.

Contribution

It introduces a comprehensive automation tool for high-throughput electronic structure calculations, enhancing efficiency in data-driven materials research.

Findings

Automates data extraction and calculation workflows.

Reduces time and effort in high-throughput computations.

Facilitates faster materials discovery processes.

Abstract

High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron-phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different $ab$ $initio$ calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, we introduce a software package named "HTESP" (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.