MDI

The MolSSI Driver Interface (MDI) project provides a standardized API for fast, on-the-fly communication between computational chemistry codes. This greatly simplifies the process of implementing methods that require the cooperation of multiple software packages and enables developers to write a single implementation that works across many different codes. The API is sufficiently general to support a wide variety of techniques, including QM/MM, ab initio MD, machine learning, advanced sampling, and path integral MD, while also being straightforwardly extensible. Communication between codes is handled by the MDI Library, which enables tight coupling between codes using either the MPI or TCP/IP methods.

https://github.com/MolSSI-MDI/MDI_Library

Available modules

The overview below shows which MDI installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).

To start using MDI, load one of these modules using a module load command like:

module load MDI/1.4.26-gompi-2023a

(This data was automatically generated on Thu, 22 Jan 2026 at 12:03:27 EST)

	gateway	generic	zen2	zen3	zen4	skylake_avx512
	Gateway nodes	everywhere (except Grace nodes)	amd20	amd22	amd24	intel18,amd20-v100,amd21,intel21
MDI/1.4.26-gompi-2023a	-	x	-	-	-	-