API Reference

Full auto-generated API documentation from source code docstrings.

Package Structure

• Models — Core data structures: force fields, molecules, Hessians, I/O
• Backends — MM and QM engine implementations (OpenMM, Tinker, JAX, Psi4)
• Optimizers — Objective functions, SciPy optimization, parameter cycling
• Parsers — File format parsers for QM and MM programs
• Diagnostics — Benchmarking, PES analysis, and reporting tools
• Constants — Physical constants and conversion factors