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 NWChem = computational chemistry code from PNNL focus here is on DFT portion of NWChem = PWDFT library https://www.nwchem-sw.org PySCF = quantum chemistry code from Caltech https://pyscf.org/index.html ----------------------------------------------------- To be added later (as of Feb 2023): Quantum Espresso (QE) = DFT code for materials modeling https://www.quantum-espresso.org DFT-FE = real-space DFT code from U Michigan https://github.com/dftfeDevelopers/dftfe INQ = DFT code from LLNL https://github.com/LLNL/inq