QDX Documentation

Welcome to QDX’s documentation hub. These docs cover both the Rush Python SDK for programmatic access to the Rush platform, which is how we make our quantum chemistry technology available along with vertical applications to drug discovery developed by our R&D team, and the EXESS quantum chemistry engine that powers many of its calculations.

If you prefer a visual interface over scripting, you can use EXESS directly here and the rest of Rush here with no setup required.

Rush Python SDK

The Rush Python SDK (rush-py) lets you script and automate workflows on Rush. Through it you can submit quantum chemistry, molecular dynamics, protein folding, and other computational chemistry jobs, then retrieve and process results — all from Python.

What’s covered:

  • Guides — account setup, installation, authentication, working with molecular structures, and hardware selection.

  • Tutorials — step-by-step walkthroughs for common workflows like single-point energies, geometry optimisations, CHELPG charges, interaction energies, and QM/MM.

  • API Reference — full documentation of the client, data model, file converters, and every computation module (EXESS, NN-xTB, Boltz, Auto3D, PBSA, and more).

Who is this for? Computational chemists and developers who want to integrate Rush into scripts, pipelines, or applications. Start with the Getting Started guide.

Rush Python SDK

EXESS

EXESS (the Extreme-scale Electronic Structure System) is QDX’s GPU-accelerated quantum chemistry engine. It supports workflows ranging from high-throughput quantum calculations on small and medium systems to fragmentation-based, QM/MM (quantum mechanics/molecular mechanics), and ab initio molecular dynamics simulations of large biomolecular environments.

What’s covered:

  • Concepts — the regions-based workflow model, electronic structure methods, basis sets, DFT functionals, and correlated methods.

  • Usage — how to run EXESS (via Rush or the CLI), input configuration, and keyword reference.

  • Results — output formats, export options, and worked examples.

  • Reference — complete basis set tables, grid definitions, hardware notes, and citations.

These docs are useful for checking whether EXESS is suitable for your workflow. For information on how to actually run EXESS programmatically, see the Rush Python SDK docs.

EXESS