ChemistryLab.jl

Julia
Chemistry
Materials Science

A Julia package providing computational tools for chemistry and materials science. Now hosted on Codeberg and registered in MPCM-Registry.

ChemistryLab.jl is a Julia package for computational chemistry and materials science, featuring Gibbs-energy minimization, phase equilibria, and reaction kinetics. Part of the MicroPoroChemoMechanics ecosystem.

Installation

using Pkg
Pkg.Registry.add(RegistrySpec(url="https://codeberg.org/MicroPoroChemoMechanics/MPCM-Registry"))
Pkg.add("ChemistryLab")

Key features

  • Gibbs energy minimization using interior-point solver (OptimaSolver.jl backend)
  • Phase equilibrium computations with multiple constraints
  • Chemical kinetics and reaction rate laws
  • Full ForwardDiff compatibility for sensitivity analysis