A simple and fast python library to handle the data generated from molecular dynamics simulations

GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, UPET, GRACE)

Tools for computing the mechanical properties of crystal structures.

Atomistic simulation of Cu in ASE with the EMT potential, including equilibrium lattice-parameter determination across SC/BCC/FCC structures, extraction of FCC elastic constants from energy–strain relations, and assessment of the strain range over which linear elasticity remains valid using NVT Langevin MD benchmarks.