Dynamic Nested Sampling package for computing Bayesian posteriors and evidences

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

OpenMM is a toolkit for molecular simulation using high performance GPU code.

An open library for the analysis of molecular dynamics trajectories

CPU version of NEP