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, Allegro, MatterSim, UPET, GRACE)
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.
Companion data and code for Tatsumi et al., "Comparison of Elastic Constants and Surface Energies of β-Sn from Density Functional Theory, Universal Machine Learning Potential, and Empirical Potentials" (Modell. Simul. Mater. Sci. Eng., in review) — OpenMX DFT, PFP v8/Matlantis, and MEAM/LAMMPS inputs, outputs, and analysis scripts.
Tools for computing the mechanical properties of crystal structures.
Reproducible MLIP elastic-constant benchmark artifact and raw results
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