The JuliaMolSim community is hosting a minisymposium! Come hear about AtomsBase, our project to create a unified interface for representing atomic geometries, as well as packages for simulation (both quantum mechanical and classical particles-based) and machine learning on atomistic systems. Do you have an idea for a package you think the community needs? Participate in our “quick pitch” session and find co-developers to help build it!
I will introduce ElectrochemicalKinetics.jl, a package that implements a variety of models for electrochemical reaction rates (such as Butler-Volmer or Marcus-Hush-Chidsey). It can also fit model parameters and construct nonequilibrium phase diagrams. While the package has already been of great use in electrochemical research applications, I will focus more on the design choices as well as the challenges that have come up in implementing automatic differentiation support.