PYSEQM Documentation#

PYSEQM (PYtorch based SemiEmpirical Quantum Mechanics) is is a flexible, high-performance package for:

  • Semiempirical quantum chemical calculations

    Fast evaluation of molecular energies and forces using established semiempirical methods such as AM1, PM3, PM6.

  • GPU accelerated calculations

    Leverage NVIDIA CUDA hardware for highly accelerated simulations; also fully supported on CPU-only systems.

  • Machine-learning integration

    Interface with machine learning frameworks like HIPNN for optimization of the semiempirical parameters within the Hamiltonian

  • Molecular dynamics

    Original and Extended-Lagrangian Born–Oppenheimer MD, with optional thermostats.