MCP For Claude Marketplace
Solid-State Structure Predictor

Solid-State Structure Predictor MCP Connector for Claude

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Predict crystal structures, coordination numbers, and unit cell parameters for inorganic solids.

4 tools Official Updated Oct 1, 2026 Official Vinkius Partner
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This MCP server provides specialized tools for inorganic crystallography. It allows AI agents to predict the most likely coordination geometry using predict_coordination_geometry, identify specific crystal templates with identify_structure_type, and estimate physical dimensions via calculate_unit_cell_dimensions. Additionally, it can evaluate chemical stability using analyze_composition_stability based on ionic radii and radius ratio rules. It acts as a bridge between chemical composition data and structural prediction models.

crystallographyinorganicchemistryphysicsmaterials

4 tools expose this connector's capabilities to your AI agent.

analyze_composition_stability

Evaluates if a specific chemical composition is likely to form a stable solid based on the ionic radii provided

calculate_unit_cell_dimensions

Estimates the physical size of the unit cell based on the ions and the identified structure

identify_structure_type

Matches a predicted coordination environment to a known crystal structure template

predict_coordination_geometry

Determines the most likely coordination number and geometric arrangement based on the radius ratio

See how to talk to your AI agent using Solid-State Structure Predictor.

What is the coordination geometry for a cation with radius 0.50 and an anion with radius 1.50?

The radius ratio is 0.33, which results in a Tetrahedral coordination geometry.

Is NaCl likely to be stable with a cation radius of 1.02 and anion radius of 1.83?

Yes, the composition is likely stable with a high stability score based on the calculated radius ratio.

What are the unit cell dimensions for a Rock Salt structure with cation radius 0.5 and anion radius 1.5?

The unit cell has an edge length of 3.0 and a cell volume of 27.0.

You need to provide the cation radius and the anion radius to determine the coordination geometry and structure type.

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