cesmix-mit

Contains methods and types for a variety of interatomic potentials.

Methods for computing expectation-valued quantities of interest (QoIs) from molecular dynamics simulation.

A Julia port of the POD Interatomic Potential

Enhanced sampling algorithms for the active learning of machine learning interatomic potentials (ML-IPs), implemented in Julia.

PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamics workflows.

Package that provides a integrated Julia workflow for molecular dyanmics simulations.