- ChemometricsTools.jl : A collection of tools to perform fundamental and advanced Chemometric analysis and machine learning in Julia.
- Mendeleev.jl : A package for accessing chemical elements data.
- PeriodicTable.jl : The periodic table in Julia.
Chemistry File 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.
- Molecules.jl : Handling atom structures as XYZ files and properties.
- mzXML.jl : A Julia package for reading mass spectrometry mzXML files.
Chemoinformatics
- Glenn.jl: A Julia Lang package to access the NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species.
- 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, though. - PubChemCrawler.jl : Utilities to programmatically query the PubChem database.
- https://github.com/MoleculeHub : A collection of cheminformatics tools written in Julia. Julia forum thread - MoleculeFlow.jl : A cheminformatics library written in Julia - MoleculeDatasets.jl : A collection of cheminformatics datasets
Physical Chemistry
See also physics on Julia.
- CoolProp.jl : CoolProp wrapper for Julia
- Psychro.jl : Thermodynamics properties of wet air and gasses.
Molecular dynamics
For general modeling and simulation, see modeling-simulation. For general quantum mechanics, see physics > Quantum Mechanics
- ACEpotentials.jl : Machine Learning Interatomic Potentials with the Atomic Cluster Expansion (ACE).
- Fermi.jl : Fermi is a quantum chemistry program written in (nearly) pure Julia.
- Quantica.jl : Simulation of tight-binding models on arbitrary lattices.
- QuantumLab.jl : A workbench for Quantum Chemistry and Quantum Physics in Julia
- Quiqbox.jl : a quantum chemistry and quantum physics software package that starts around Gaussian basis set optimization for electronic structure problems. JuliaCon 2025
- ReactionMechanismSimulator.jl : simulating large chemical kinetic mechanisms.
Molecular simulation organization
- ASE.jl : Julia Bindings for the Atomic Simulation Environment (ASE)
- DFTK.jl : Flexible Julia code for plane-wave density-functional theory (DFT) and related models.
- JuLIP.jl : Julia library for Interatomic Potentials.
- Molly.jl : Molecular dynamics in Julia.
- MolSimPy.jl : Python bindings for molecular simulations.