XrayDB MCP Server

Prototype of a Model Context Protocol (MCP) server that provides access to X-ray properties of elements via the XrayDB library.

Installation

Claude Desktop (one-click via .mcpb)

Prerequisite: uv must be installed and on your PATH.

1. Download xraydb-mcp-server.mcpb from the Releases page (or build it locally with ./build-mcpb.sh).

2. Double-click the file — Claude Desktop will prompt to install it.

3. On first launch, uv run will resolve mcp and xraydb on the fly; no virtualenv setup needed.

Related MCP server: Catalysis Hub MCP Server

Manual install (any MCP client)

Using uv

Cool is that this repo/server has only 2 pip installable dependencies:

• mcp for the protocol

• xraydb for the tool usage

You can install the dependencies in a virtual environment using [uv] and pip:

uv venv
uv pip install -r requirements.txt

Running the MCP Server

After installing the dependencies, you can start the MCP server with:

uv run </path/to/dir>/src/server.py

If you like to start the server using the startup.bat or startup.sh scripts, make sure the script is executable. Make the script executable (if needed) and run it for Linux or MacOS:

chmod +x startup.sh

This will launch the server and make the XrayDB endpoints available via the MCP protocol. You can add it now in your favorite IDE. Highly recommend goose.

Collaborate

Please feel free to open a PR or issue.

So far implemented:

1. xray_edges – Get X-ray absorption edges for an element.

2. xray_edge – Get data for a specific X-ray absorption edge.

3. guess_edge – Guess element and edge from energy.

4. atomic_number – Return atomic number for an element.

5. atomic_density – Return atomic density for an element.

6. mirror_reflectivity – Calculate reflectivity for a single-layer mirror.

7. multilayer_reflectivity – Calculate reflectivity for a multilayer mirror stack.

8. material_mu – Get X-ray attenuation length for a material.

9. chantler_energies – List Chantler tabulated energies for an element.

10. f0 – Get elastic X-ray scattering factor for an ion.

11. f0_ions – List supported ions for f0 calculation.

12. chantler_data – Get data from Chantler tables for an element and energy.

13. f1_chantler – Get real part of anomalous scattering factor (f1) from Chantler.

14. f2_chantler – Get imaginary part of anomalous scattering factor (f2) from Chantler.

15. mu_chantler – Get mass attenuation coefficient (mu/rho) from Chantler tables.

16. lambert_beer – Calculate X-ray transmission using Lambert-Beer law.

17. mu_elam – Get mass attenuation coefficient from Elam tables.

18. coherent_cross_section_elam – Get coherent scattering cross-section from Elam.

19. incoherent_cross_section_elam – Get incoherent scattering cross-section from Elam.

20. xray_lines – List X-ray emission lines for an element.

21. xray_line – Get data for a specific X-ray emission line.

22. coated_reflectivity – Calculate reflectivity for a coated mirror.

23. ionchamber_fluxes – Calculate ion chamber and PIN diode fluxes.

24. dynamical_theta_offset – Calculate angular offset from Bragg diffraction.

25. transmission_sample – Analyze transmission mode sample composition.

26. formula_to_mass_fracs – Calculate mass fractions from a formula.

27. mass_fracs_to_molar_fracs – Convert mass fractions to molar fractions.

28. validate_mass_fracs – Validate and normalize mass fractions.