Welcome to PYSEQM Documentation

PYSEQM (PYtorch-based Semi-Empirical Quantum Mechanics) is a Semi-Empirical Quantum Mechanics package implemented in PyTorch. It provides built-in interfaces for machine learning and efficient molecular dynamic engines with GPU support.

Several molecular dynamics algorithms are implemented for facilitating dynamics simulations, including Born-Oppenheimer Molecular Dynamics (BOMD), Extended-Lagrangin BOMD, geometry optimization and thermostats.