E LAS T OOL V 3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials

Efficient computation and visualization of elastic and mechanical properties are crucial in the selection of materials and the design of new materials. The E LAS T OOL V 3.0 toolkit marks a significant advancement in the computational analysis and visualization of elastic and mechanical properties of materials, essential in material selection and design. This enhanced version extends beyond standard calculations like elastic tensor, Young's modulus, bulk modulus, and Poisson's ratio. It introduces capabilities for computing minimum thermal conductivity, linear compressibility, rendering the Christoffel equation, and elastic energy density. Notably, it integrates advanced visualization tools, including compatibility with Plotly and Elate web platforms for interactive web -based property exploration. A key feature of E LAS T OOL V 3.0 is the implementation of secondorder elastic constants (SOECs) for tubular 2D -based nanostructures and nanotubes. Leveraging high -efficiency strain -matrix sets (OHESS), the toolkit now facilitates efficient computation of elastic constants and mechanical properties at both zero and finite temperatures for 1D, 2D, and 3D dimensions. E LAS T OOL is openly accessible on GitHub: https://github .com /elastool. Program summary Program Title: ElasTool v3.0 CPC Library link to program files: https://doi .org /10 .17632 /9hpgmspfmk .1 Licensing provisions: GNU General Public License, version 3 Programming language: Python 3 Nature of problem: A computational toolkit that can efficiently compute the elastic and mechanical properties of materials using ab initio methods and provide advanced visualization capabilities is crucial to accurate material analysis. Solution method: E LAS T OOL addresses this need by incorporating high -efficiency strain -matrix sets that require only small strain sets with ab initio methods such as density functional theory and molecular dynamics. This package is versatile and adept at calculating elastic constants for both 2D and 3D structures, including tubular 2D -based nanostructures and nanotubes and 1D nanoribbons at zero and finite temperatures. Beyond basic elastic moduli, E LAS T OOL now boasts advanced visualization capabilities and computes additional critical properties such as minimum thermal conductivity, elastic energy density, and linear compressibility. This enhancement transforms E LAS T OOL into a comprehensive tool for accelerated material design and modeling, and advanced visualization, offering both efficiency and depth in material property analysis. Additional comments including restrictions and unusual features: E LAS T OOL is currently integrated with the Vienna Ab initio Simulation Package (VASP). Adapting to other electronic structures is straightforward.