Newton-X is primarily focused on atomistic simulations, meaning that molecules are described as nuclei and electrons treated within the Born-Oppenheimer approximation, with nonadiabatic effects added as a correction. In principle, neither dynamics nor nuclear ensembles require model Hamiltonians or precomputed, fitted potential energy surfaces. The programs are tailored to evaluate on-the-fly the electronic properties at specific nuclear coordinates determined by dynamics or probability distribution functions.