HTEM: High-throughput toolkit for elasticity modeling

Consequently, there is an increasing demand for tools capable of determining elasticity across wide temperature and pressure ranges, either numerically or analytically. In this work, we propose HTEM, a comprehensive toolkit that automates input generation workflow, elastic calculations, modeling, and visualization within an integrated framework to solve the demand for elasticity across wide temperature and pressure ranges.

HTEM performs simulations with four computational modes, allowing users to balance accuracy and efficiency. It incorporates a semi-analytic model for robust, high-precision elastic modeling with finite data combinations, even using sparse elasticity at high temperatures. To validate the algorithm and workflows for calculation and modeling, we performed HTEM to study the elasticity of Si across wide temperature and pressure ranges.