🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO

PySlice is a Python package for simulating and analyzing multslice simulations from molecular dynamics trajectories. In addition to standard multislice simulations such as diffraction and HAADF image generation, it implements the TACAW method to convert time-domain electron scattering data into frequency-domain spectra.

This repository contains a suite of scripts designed to automate thermodynamic properties of materials, using MatterSim, a universal machine learning interatomic potential, for geometry optimization and force constant calculations, integrated with Phonopy-QHA for Quasi-Harmonic Approximation.