u/Historical-Mix6784

Anyone here tried to fully build from end-to-end (initial geometry, optimization, calculation, analysis) a comp chemistry pipeline with an AI agent. Either MD or electronic structure.

I’ve been trying to do it so far with Claude for a fine tuning MACE. Results have been mixed, sometimes the agent does everything right with barely any feedback, other times it does some really silly stuff.

Any tips on prompting?

As far as I can tell, there are four broadly available, well-documented, decently optimized, and free quantum chemistry codes out there (ORCA, NWChem, Psi4, and PySCF). This is not including immense number of plane wave/PBC codes, I'm talking quantum chemistry (DFT + correlated methods) in vacuum.

Why so many? What are some of the advantages and disadvantages of each of these packages?