HTEM: High-throughput toolkit for elasticity modeling
Description
Elasticity under varying temperatures and pressures is particularly significant for understanding mechanical properties and structural phase transitions. 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. The results show the high precision and high efficiency of HTEM. And modeling mitigates noise from constant pressure ensemble simulations. Furthermore, HTEM provides detailed visualizations of the elasticity and anisotropy as functions of temperature and pressure, providing a comprehensive insight into how the intrinsic properties of materials evolve under varying conditions.