The Vienna Ab initio Simulation Package, better known as VASP, has been compiled on Apple Silicon.
The instructions can be found on GitHub
https://gist.github.com/janosh/a484f3842b600b60cd575440e99455c0
The Vienna Ab initio Simulation Package, (VASP) is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange (e.g. HSE, PBE0 or B3LYP), many-body perturbation theory (the GW method[6]) and dynamical electronic correlations within the random phase approximation (RPA) and MP2.
If you want to find out more about using VASP there are a set of fabulous tutorials here, and there a number of video tutorials online.