Welcome to the Mrsimulator documentation


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mrsimulator is an open-source python package for fast simulation and analysis of multi-dimensional solid-state magnetic resonance (NMR) spectra of crystalline and amorphous materials.

See our example gallery

Why use mrsimulator?

  • It is open-source and free.

  • It is a fast and versatile multi-dimensional solid-state NMR spectra simulator including, MAS and VAS spectra of nuclei experiencing chemical shift (nuclear shielding) and quadrupolar coupling interactions.

  • It includes simulation of weakly coupled nuclei experiencing J and dipolar couplings.

  • It is fully documented with a stable and simple API and is easily incorporated into your python scripts and web apps.

  • It is compatible with modern python packages, such as scikit-learn, Keras, etc.

  • Packages using mrsimulator -


The mrsimulator package offers the following

  • Fast simulation of one/two-dimensional solid-state NMR spectra. See our Performance benchmark results.

  • Simulation of coupled and uncoupled spin system
    • for spin \(I=\frac{1}{2}\), and quadrupole \(I \ge \frac{1}{2}\) nuclei,

    • at arbitrary macroscopic magnetic flux density,

    • at arbitrary rotor angles, and

    • at arbitrary spinning frequency.

  • A library of NMR methods,
    • 1D Bloch decay spectrum,

    • 1D Bloch decay central transition spectrum,

    • 2D Multi-quantum Variable Angle Spinning (MQ-VAS),

    • 2D Satellite-transition Variable Angle Spinning (ST-VAS),

    • 2D Dynamic Angle Spinning (DAS),

    • 2D isotropic/anisotropic sideband correlation spectrum (e.g. PASS and MAT),

    • 2D Magic Angle Flipping (MAF).

  • Models for tensor parameter distribution in amorphous materials.
    • Czjzek

    • Extended Czjzek


The package is currently under development. We advice using with caution. Bug report are greatly appreciated.

Signal Processing (mrsimulator.SignalProcessor)

Project details

Reporting Bugs

The preferred location for submitting feature requests and bug reports is the Github issue tracker. Reports are also welcomed by directly contacting Deepansh Srivastava.

Discussions are welcome on Github discussion