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About
mrsimulator
is a python package for computing fast solidstate magnetic
resonance (NMR) spectra. The library is optimized to compute both crystalline and
amorphouslike 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 solidstate NMR simulator of onedimensional 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 multidimensional 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 scikitlearn, Keras, etc.
Packages using mrsimulator 
Features
The mrsimulator
package currently offers the following
Fast simulation of onedimensional solidstate 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 Multiquantum Magic Angle Spinning (MQMAS),
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.