Advanced tutorials for NQCDynamics.jl and related packages in the NQCD Github org

An acausal modeling framework for automatically parallelized scientific machine learning (SciML) in Julia. A computer algebra system for integrated symbolics for physics-informed machine learning a…

The digital motion and assembly system

Equivariant machine learning interatomic potentials in JAX.

Phonon code

End-To-End Molecular Dynamics (MD) Engine using PyTorch

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

Friction calculators for ML models

Interface for defining model systems for nonadiabatic dynamics

Fast and flexible nonadiabatic molecular dynamics in Julia!