🔖 Chemistry in Julia

Chemistry 1

  • 🏚️ means the package may not support current versions of Julia.
  • 🏗️ means the package may be a WIP.

See also

WIP or may not work
  • 🏚️ Dimers.jl :: Oligomers with two structurally similar monomers.

Chemical File Formats and IO

  • Chemfiles.jl :: A Julia binding for the Chemfiles library for reading and writing chemistry related files.
  • CrystalInfoFramework.jl :: Support for reading and writing Crystallographic Information Framework data files and dictionaries.


  • MolecularGraph.jl :: a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia.
  • OpenSMILES.jl :: OpenSMILES string representations to LightGraphs.jl format. The author recommends MolecularGraph.jl.
  • PubChemCrawler.jl :: Utilities to programmatically query the PubChem database.
WIP or may not work
  • 🏚️ Synchrony.jl :: Coherence/phase-locking statistics in Julia.


  • ChemometricsTools.jl :: A collection of tools to perform fundamental and advanced Chemometric analysis and machine learning in Julia.

Physical Chemistry

📖 Physical Chemistry

Reaction Kinetics

WIP or may not work


WIP or may not work
  • 🏚️ Lavoisier.jl :: Thermodynamics models of gasseus compounds.

Simulation Methods

Overview of Julia packages for simulation methods related to chemistry and Molecular Modelling, such as Molecular dynamics, Quantum dynamics or electronic-structure theory.

  • ACE.jl :: Approximation of Symmetric Functions with Polynomials and Spherical Harmonics.
  • Elsa.jl :: Simulation of tight-binding models on arbitrary lattices
  • pyquante2 :: PyQuante is a Quantum Chemistry suite written in Python, with Julia support for HF and methods for integrals.
  • QuantumLab.jl :: A workbench for Quantum Chemistry and Quantum Physics in Julia
WIP or may not work
  • 🏚️ Brownian.jl :: Simulation of Brownian-Based Stochastic Processes.

Moelcular simulation

Solid State Chemistry

📖 Solid State Chemistry and Materials Science

  • ClassicalLaminateTheory.jl :: Laminate model functions used in EDX course AA432x Composite Materials Overview for Engineers by K.Y.Lin.
WIP or may not work

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