mrsimulator_simulate_amorphous_distribution – 1 MCP server offers this tool
What it usually takes
broadening_hz– in 1 of 1distribution– in 1 of 1dominant_coupling– in 1 of 1dominant_eta– in 1 of 1epsilon– in 1 of 1interaction_type– in 1 of 1isotope– in 1 of 1magnetic_flux_density_T– in 1 of 1mean_isotropic_chemical_shift_ppm– in 1 of 1num_samples– in 1 of 1rotor_frequency_hz– in 1 of 1sigma– in 1 of 1
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Servers
| Server | Inputs | Read-only? |
|---|---|---|
MRSimulator MCP co.huggingface.paonai/mrsimulator Simulate the powder pattern of a disordered/amorphous site, whose tensor parameters (quadrupolar or shielding) follow a Czjzek or extended-Czjzek random distribution rather than a single fixed value. The isotropic chemical shift is ALSO distributed (an independent Gaussian, matching the source paper's Eq. 60-61, joined with the anisotropy distribution to form the full 3D distribution of Fig. 3) - checked directly that this needed adding: mrsimulator's CzjzekDistribution/ExtCzjzekDistribution classes only draw the anisotropy (zeta or Cq) and eta; their mean_isotropic_chemical_shift constructor argument is not actually applied by .rvs() at all, so without this, every sampled site would share one exact isotropic value and the amorphous lineshape would be missing a real, often significant broadening contribution. IMPORTANT for the calling agent: this tool's result includes a text line reading "Image URL: <url>" alongside the image data. Take that url and relay it in your reply as markdown | broadening_hz,distribution,dominant_coupling,dominant_eta,epsilon,interaction_type,isotope,magnetic_flux_density_T,mean_isotropic_chemical_shift_ppm,num_samples,rotor_frequency_hz,sigma,sigma_isotropic_ppm,spectral_width_hz,spectrum_type | Not stated |