I'm sure this list is not exhaustive – feel free to add to it! 😃
- a bunch of great stuff over at JuliaMolSim, including
- JuliaChem.jl: restricted Hartree-Fock models
- SKTB.jl: Slater-Koster style tight-binding models
- Quante.jl: restricted Hartree-Fock method, based in Rick Muller's PyQuante2 Julia rewrite
- Fermi.jl: several post-HF methods
- PorousMaterials.jl: GCMC for adsorption in nanoporous materials
- NBodySimulator.jl: molecular dynamics engine
- ProtoSyn.jl: protein design simulation (Monte Carlo, Steepest Descent, etc.)
- Rimu.jl: projector quantum Monte Carlo (FCIQMC) currently for Hubbard models, could be extended to molecular Hamiltonians
- JuliaAtoms energy structure of atoms (spherical symmetry), so far only HF; WIP
- Lebedev.jl Lebedev quadrature rules for surface integrals
- Lints.jl: Julia interface to Libint2
- MolecularIntegrals.jl: variety of one- and two-electron integrals
- SciML: Fast solvers for differential equations, solving nonlinear equations, quadrature, etc.
- Chemellia: packages for machine learning with atoms
- MolecularGraph.jl
- ReactionMechanismSimulator.jl: Package for simulating chemical kinetic mechanisms and reactors.
- Clapeyron.jl: Package for solving equations of state for thermodynamic properties.
- ACEsuit : atomic cluster expansion, ML for interatomic potentials and force fields
- Chemfiles Read and write files used in computational chemistry. This package contains binding to the corresponding C++ library
- Xtals.jl read/write structure files (crystal-focused), generate bond graphs
- RDKitMinimalLib.jl Unofficial wraps for RDKit. With RDKit you can do everything.
- Nonbonded.jl