Computational Materials Repository (CMR)

The Computational Materials Repository (CMR) provides ways to easily store, retrieve and to search for your electronic structure calculations.

CMR enables to add additional information like the scripts, output files and custom fields and keywords. There are different interfaces: The most powerful is the Python user interface which provides programmable access to the data. The web interface (e.g. enables quick look-ups based on custom keywords and fields.

CMR supports GPAW, Dacapo, Vasp, ASE trajectory, CSV and Gaussian files.

You can find more information about CMR in this wiki. The easiest way to start is with CMR Presentations & Tutorials.


Niflheim users: CMR was already installed and has only to be enabled. Go directly to Setup on Niflheim for more information.


CMR is available under GPL and is part of the Quantum Materials Informatics Project (QMIP) which is still in its starting phase.

Mailing list

Ask anything about cmr on our mailing list. Please sign up here: