# Solid-State Structure Predictor AI Agent Connect

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

## Overview
- **Category:** science
- **Price:** Free
- **Endpoint:** https://edge.vinkius.com/vk_preview_JhFgkvpfi2tGd9JtoP9eYO8VsefTbdOJh7exo0nQ/ai-agent-connect
- **Tags:** crystallography, inorganic, chemistry, physics, materials

## Description

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.

## Tools

### 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

## Prompt Examples

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

**Response:** 
```
The radius ratio is 0.33, which results in a Tetrahedral coordination geometry.
```

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

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

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

**Response:** 
```
The unit cell has an edge length of 3.0 and a cell volume of 27.0.
```

## Frequently Asked Questions

**What inputs are required for prediction?**
You need to provide the cation radius and the anion radius to determine the coordination geometry and structure type.

**Can I predict the unit cell size?**
Yes, by using `calculate_unit_cell_dimensions` after identifying the structure type, you can estimate the edge length and volume.

**How is stability determined?**
Stability is assessed by comparing the radius ratio of the ions against known geometric thresholds for stable inorganic structures.