Related software

There are many mature packages for molecular simulation. Of particular note here are OpenMM and GROMACS, both of which influenced the implementation of Molly. Molly can be thought of as similar to OpenMM in that it exposes simulation internals in a high-level language, though it is written in one language all the way down rather than using multiple device-specific kernels. It also aims to be differentiable and work just as well with non-molecular physical simulations, though how much this impacts the ability to reach high simulation speeds remains to be seen.

For differentiable simulations there are a number of related packages:

• Jax, M.D.
• TorchMD
• mdgrad
• DMFF
• Time Machine
• DiffTaichi

In Julia there are a number of packages related to atomic simulation, some of which are involved with the JuliaMolSim organisation:

• AtomsBase.jl
• JuLIP.jl
• CellListMap.jl
• DFTK.jl
• ACE.jl
• AtomicGraphNets.jl
• InteratomicPotentials.jl, Atomistic.jl and PotentialLearning.jl from the CESMIX project at MIT
• NBodySimulator.jl, DiffEqPhysics.jl and the SciML ecosystem more broadly