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.