Each directory shows how to use LAMMPS in tandem with a specific quantum code: LATTE = semi-empirical tight-binding code from LANL https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version https://github.com/lanl/LATTE PySCF = ??? from Caltech add link NWChem = computational chemistry code from PNNL focus here is on DFT portion of NWChem = PWDFT library https://www.nwchem-sw.org Quantum Espresso (QE) = DFT code for materials modeling https://www.quantum-espresso.org/ ----------------------------------------------------- To be added later (as of Feb 2023): DFT-FE = real-space DFT code from U Michigan https://github.com/dftfeDevelopers/dftfe INQ = DFT code from LLNL https://github.com/LLNL/inq