# Welcome to the Mrsimulator documentation¶

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mrsimulator is a python package for computing fast solid-state magnetic resonance (NMR) spectra. The library is optimized to compute both crystalline and amorphous-like materials. The core of the mrsimulator library is written in C, wrapped and made available in python.

Why use mrsimulator?

• It is open source and free.

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

• Future release will include simulations of weakly coupled nuclei experiencing J and dipolar couplings, and multi-dimensional NMR spectra.

• 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 package, such as scikit-learn, Keras, etc.

• Packages using mrsimulator -

Features

The mrsimulator package currently offers the following

• Fast simulation of one-dimensional solid-state NMR spectra. See our Benchmark results.

• 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.

• The library includes the following NMR methods,
• 1D Bloch decay spectrum, and

• 1D Bloch decay central transition spectrum.

View our example gallery

Goals for the near future

Our current objectives for the future are the following

• Include spectral simulation of coupled spin systems 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.

• Expand the library of NMR methods. We expect to include the following methods
• 2D Multi-quantum Magic Angle Spinning (MQ-MAS),

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

• 2D Dynamic Angle Spinning (DAS), and

• 2D Magic Angle Flipping (MAF).

Warning

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

## Benchmark and Examples¶

Examples and Benchmarks

Project details