mat-elasticity

What problem does it solve?

Materials scientists need reliable elastic tensors and derived mechanical properties, but computing them by hand from multiple deformed stress calculations is time-consuming and error-prone.

Core Features & Use Cases

• Full elastic tensor from MLIP stresses: Applies systematic normal and shear strains, computes stresses, and fits the elastic constants using MatCalc’s ElasticityCalc.
• Derived mechanical properties: Reports bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio (VRH-based) alongside the 6×6 Voigt elastic tensor.
• Linear-regime-ready workflow: Supports structure relaxation and configurable strain magnitudes to keep deformations in the elastic regime.
• Use case: Estimate mechanical properties for a crystalline alloy (e.g., FCC Cu) using a stress-trained foundation model such as MACE-OMAT or MatPES.

Quick Start

Run the elasticity calculation for your relaxed structure using a stress-trained MLIP model and output the tensor and moduli to a results directory.