EXESS¶
EXESS (the Extreme-scale Electronic Structure System) is a GPU-accelerated quantum chemistry platform designed for high-accuracy electronic structure calculations at scale. 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.
This documentation hub brings together all material needed to use EXESS effectively, including core concepts, installation and execution, input configuration, workflow examples, and references. Use the sections below to learn how EXESS is structured, how to run calculations on GPUs and multi-GPU systems, how to define regions and workflows, and how to interpret results. The documentation is intended both for new users getting started and for advanced users building automated, large-scale quantum chemistry pipelines.
EXESS is developed by QDX and made available through Rush, QDX’s computational platform. You can access a restricted version of EXESS (limited to small systems and lower-accuracy basis sets) through Rush. To request full access, report bugs, or ask questions, contact us at hello@qdx.co.