MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties

In this work, we present a friendly open-source python library to carry out the analysis of elastic properties of materials. A python package, MechElastic, has been built, which can parse the output elastic tensor data generated from several widely used DFT packages such as ABINIT, VASP, Quantum Espresso, and SIESTA, and compute various elastic and mechanical properties. It can also test the mechanical stability of a given material using the Born-Huang criteria and estimate hardness using six different semi-empirical relations. This package neatly puts all the employed equations and related references in one place for easy access for the apprentice researchers. With some additional inputs of energy/pressure versus volume data (theoretical or experimental), one can perform the equation of state (EOS) analysis using Vinet, Birch, Murnaghan, and Birch-Murnaghan models. Further, MechElastic has an interface with the online ELATE package for analyzing anisotropy in elastic properties, so, now users can access the features of the ELATE package directly in an offline mode. MechElastic can be used in a high-throughput manner for large scale DFT calculations.