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, and the orthogonalization-corrected OMx family (OM1, OM2, OM3).

• 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.