Chemistry

caseykneale/ChemometricsTools.jl : A collection of tools to perform fundamental and advanced Chemometric analysis and machine learning in Julia.
Eben60/Mendeleev.jl : A package for accessing chemical elements data.
JuliaPhysics/PeriodicTable.jl : The periodic table in Julia.

Chemistry File IO¶

chemfiles/Chemfiles.jl : A Julia binding for the Chemfiles library for reading and writing chemistry related files.
FermiQC/Molecules.jl : Handling atom structures as XYZ files and properties.
jamesrhester/CrystalInfoFramework.jl : Support for reading and writing Crystallographic Information Framework data files and dictionaries.

caseykneale/OpenSMILES.jl : OpenSMILES string representations to LightGraphs.jl format. The author recommends MolecularGraph.jl, though.
JuliaHealth/PubChemCrawler.jl : Utilities to programmatically query the PubChem database.
mojaie/MolecularGraph.jl : a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia.

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For general modeling and simulation, see the modeling-simulation section

ACEsuit/ACEpotentials.jl : Machine Learning Interatomic Potentials with the Atomic Cluster Expansion (ACE).
FermiQC/Fermi.jl : Fermi is a quantum chemistry program written in (nearly) pure Julia.
pablosanjose/Quantica.jl : Simulation of tight-binding models on arbitrary lattices.
ReactionMechanismGenerator/ReactionMechanismSimulator.jl : simulating large chemical kinetic mechanisms.
vonDonnerstein/QuantumLab.jl : A workbench for Quantum Chemistry and Quantum Physics in Julia

JuliaMolSim/ASE.jl : Julia Bindings for the Atomic Simulation Environment (ASE)
JuliaMolSim/DFTK.jl : Flexible Julia code for plane-wave density-functional theory (DFT) and related models.
JuliaMolSim/JuLIP.jl : Julia library for Interatomic Potentials.
JuliaMolSim/Molly.jl : Molecular dynamics in Julia.
JuliaMolSim/MolSimPy.jl : Python bindings for molecular simulations.