Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces
Smite is a Python toolkit for quasiclassical trajectory (QCT) simulations of molecular collisions and unimolecular dynamics. It allows explicit control over reactant preparation, using methods like harmonic modes or Wigner sampling, and enables the use of on-the-fly electronic structure calculations or machine-learned potentials.