mrsimulator_simulate_powder_pattern – 1 MCP server offers this tool
What it usually takes
broadening_hz– in 1 of 1csa_ppm– in 1 of 1eta– in 1 of 1isotope– in 1 of 1isotropic_chemical_shift_ppm– in 1 of 1magnetic_flux_density_T– in 1 of 1quad_orientation_alpha_deg– in 1 of 1quad_orientation_beta_deg– in 1 of 1quad_orientation_gamma_deg– in 1 of 1quadrupolar_coupling_constant_hz– in 1 of 1quadrupolar_eta– in 1 of 1rotor_angle_deg– in 1 of 1
No server marks it as only reading: treat it as able to change data.
From each publisher's own tool list. We never call a tool.
Servers
| Server | Inputs | Read-only? |
|---|---|---|
MRSimulator MCP co.huggingface.paonai/mrsimulator Simulate a single NMR site (powder pattern), static or under MAS (or off-magic-angle VAS). Supports chemical-shift anisotropy and/or quadrupolar coupling, including the relative orientation between the two tensors when a site has both (real crystal sites rarely have coincident shielding and electric-field-gradient tensors). Verified directly that this orientation genuinely changes the simulated spectrum (not a no-op): for a 2H site with both interactions, beta=0 vs beta=90 degrees gives visibly different lineshapes. 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 image syntax,  - do not just mention the url as plain text or describe the image instead. Some clients only display images embedded this way in the visible reply; images left inside the raw tool result are not shown to the user on those clients. | broadening_hz,csa_ppm,eta,isotope,isotropic_chemical_shift_ppm,magnetic_flux_density_T,quad_orientation_alpha_deg,quad_orientation_beta_deg,quad_orientation_gamma_deg,quadrupolar_coupling_constant_hz,quadrupolar_eta,rotor_angle_deg,rotor_frequency_hz,spectral_width_hz,spectrum_type | Not stated |