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| import os | |
| import requests | |
| import gradio as gr | |
| import matplotlib.pyplot as plt | |
| from ase.build import bulk | |
| from ase.visualize.plot import plot_atoms | |
| from io import BytesIO | |
| # Retrieve the API key from the environment variable | |
| groq_api_key = os.getenv("GROQ_API_KEY") | |
| if not groq_api_key: | |
| raise ValueError("GROQ_API_KEY is missing! Set it in the Hugging Face Spaces 'Secrets'.") | |
| # Define the API endpoint and headers | |
| url = "https://api.groq.com/openai/v1/chat/completions" | |
| headers = {"Authorization": f"Bearer {groq_api_key}"} | |
| # Helper function to generate structure visualization | |
| def visualize_structure(material: str): | |
| """ | |
| Generate an atomic structure visualization for a given material. | |
| Parameters: | |
| - material (str): Chemical symbol of the material (e.g., 'Fe' for iron). | |
| Returns: | |
| - BytesIO object containing the image data if successful, None otherwise. | |
| """ | |
| try: | |
| # Create a bulk structure; adjust 'crystalstructure' as needed | |
| atoms = bulk(material, crystalstructure='fcc') # Default to face-centered cubic | |
| except Exception as e: | |
| print(f"Error creating structure for {material}: {e}") | |
| return None | |
| # Plot the atomic structure | |
| fig, ax = plt.subplots(figsize=(4, 4)) | |
| plot_atoms(atoms, ax, radii=0.3, rotation=('45x,45y,0z'), show_unit_cell=2) | |
| buf = BytesIO() | |
| plt.tight_layout() | |
| plt.savefig(buf, format="png") | |
| buf.seek(0) | |
| return buf | |
| # Function to interact with Groq API and return 3 best materials with visuals | |
| def recommend_materials(user_input): | |
| """ | |
| Recommend three materials for a given application and provide their visualizations. | |
| Parameters: | |
| - user_input (str): Description of the application. | |
| Returns: | |
| - Tuple containing: | |
| - Recommendations and properties as a string. | |
| - List of BytesIO objects containing images of the atomic structures. | |
| """ | |
| prompt = f"You are a materials science expert. Recommend the 3 best materials for the following application: '{user_input}'. " \ | |
| f"For each material, list key properties (e.g., mechanical, thermal, chemical)." | |
| body = { | |
| "model": "llama-3.1-8b-instant", | |
| "messages": [{"role": "user", "content": prompt}] | |
| } | |
| response = requests.post(url, headers=headers, json=body) | |
| if response.status_code != 200: | |
| return f"Error: {response.json()}", [None, None, None] | |
| reply = response.json()['choices'][0]['message']['content'] | |
| # Extract material names from the response | |
| lines = reply.splitlines() | |
| materials = [] | |
| for line in lines: | |
| if line.strip().startswith(("1.", "2.", "3.")): | |
| words = line.split() | |
| if len(words) > 1: | |
| material = words[1].strip(",.") | |
| materials.append(material) | |
| if len(materials) == 3: | |
| break | |
| # Generate visualizations for each material | |
| images = [visualize_structure(mat) for mat in materials] | |
| return reply, images | |
| # Gradio Interface | |
| interface = gr.Interface( | |
| fn=recommend_materials, | |
| inputs=gr.Textbox(lines=2, placeholder="e.g., High strength lightweight material for aerospace"), | |
| outputs=[ | |
| gr.Textbox(label="Recommended Materials & Properties"), | |
| gr.Image(label="Atomic Structure of Material 1"), | |
| gr.Image(label="Atomic Structure of Material 2"), | |
| gr.Image(label="Atomic Structure of Material 3") | |
| ], | |
| title="Materials Science Expert", | |
| description="Ask for the best materials for your application. Get 3 top recommendations with key properties and atomic structure visualizations." | |
| ) | |
| # Launch Gradio app | |
| if __name__ == "__main__": | |
| interface.launch() | |