wave packet propagation program for reactive collisions and photodissociation of triatomic systems

Automated reaction pathway search for gas-phase molecules

Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

SchNetPack - Deep Neural Networks for Atomistic Systems

Hibridon is a program package to solve the close-coupled equations which occur in the quantum treatment of inelastic atomic and molecular collisions. Gas-phase scattering, photodissociation, collis…