MRSimulator

Official Resources

• Homepage: https://mrsimulator.readthedocs.io/
• GitHub: https://github.com/deepanshs/mrsimulator
• Documentation: https://mrsimulator.readthedocs.io/
• Publication: D. Srivastava et al., J. Chem. Phys. 161, 212501 (2024)
• License: BSD 3-Clause License

Overview

MRSimulator is a fast, versatile, and open-source Python package for simulating one- and higher-dimensional solid-state NMR spectra. It supports static, magic-angle spinning (MAS), and variable-angle spinning (VAS) conditions for nuclei experiencing chemical shift and quadrupolar coupling interactions.

Scientific domain: Solid-state NMR spectroscopy simulation Target user community: NMR spectroscopists and materials scientists

Theoretical Methods

• Chemical shift (nuclear shielding) tensors
• Quadrupolar coupling interactions
• Magic-angle spinning (MAS)
• Variable-angle spinning (VAS)
• Static powder patterns
• Multi-dimensional spectra

Capabilities (CRITICAL)

• 1D/2D NMR: One and two-dimensional spectra
• MAS/VAS/Static: Multiple spinning conditions
• Quadrupolar: First and second-order effects
• Chemical Shift: Full tensor treatment
• Efficient: OpenCL GPU acceleration
• Python API: Scriptable interface
• Visualization: Built-in plotting

Sources: MRSimulator documentation, JCP publication

Key Strengths

Performance:

• GPU acceleration via OpenCL
• Fast powder averaging
• Efficient algorithms
• Large-scale simulations

Versatility:

• Multiple spinning modes
• Various interactions
• Multi-dimensional
• Extensible framework

Python Ecosystem:

• NumPy/SciPy based
• Jupyter compatible
• Modern API
• Active development

Inputs & Outputs

• Input formats:

  • Python objects
  • JSON/YAML parameters
  • CIF structures (via integration)

• Output data types:

  • Simulated spectra
  • NumPy arrays
  • Matplotlib figures
  • CSDM data format

Installation

pip install mrsimulator
# With GPU support
pip install mrsimulator[gpu]

Usage Examples

from mrsimulator import Simulator, SpinSystem, Site
from mrsimulator.method.lib import BlochDecaySpectrum

# Create spin system
site = Site(
    isotope="29Si",
    isotropic_chemical_shift=-89.0,
    shielding_symmetric={"zeta": 59.8, "eta": 0.62}
)
spin_system = SpinSystem(sites=[site])

# Set up MAS experiment
method = BlochDecaySpectrum(
    channels=["29Si"],
    magnetic_flux_density=9.4,
    rotor_frequency=5000
)

# Run simulation
sim = Simulator(spin_systems=[spin_system], methods=[method])
sim.run()

Performance Characteristics

• Speed: GPU-accelerated
• Memory: Efficient algorithms
• Scalability: Large systems supported

Limitations & Known Constraints

• Solid-state focus: Not for solution NMR
• Spin interactions: Limited to specific types
• Learning curve: NMR concepts required
• GPU setup: OpenCL configuration needed

Comparison with Other Tools

• vs SIMPSON: MRSimulator Python-native, SIMPSON older
• vs SpinEvolution: Different implementation
• vs DMFit: MRSimulator open-source, scriptable
• Unique strength: Python ecosystem, GPU acceleration

Application Areas

• Solid-state NMR analysis
• Materials characterization
• Glasses and disordered systems
• Pharmaceuticals
• Battery materials

Best Practices

• Validate parameters against experiments
• Use appropriate powder averaging
• Check convergence of integration
• Compare with experimental spectra

Community and Support

• GitHub repository
• ReadTheDocs documentation
• BSD licensed
• Active development

Verification & Sources

Primary sources:

1. GitHub: https://github.com/deepanshs/mrsimulator
2. D. Srivastava et al., J. Chem. Phys. 161, 212501 (2024)
3. Documentation: https://mrsimulator.readthedocs.io/

Confidence: VERIFIED - Published in J. Chem. Phys.

Verification status: ✅ VERIFIED

• GitHub repository: ACCESSIBLE
• Documentation: COMPREHENSIVE
• Source code: OPEN (BSD-3)
• Academic citations: Growing
• Active development: Maintained