AI-Powered Materials Science

Generate Crystal Structures
from Natural Language

Enter a chemical formula and space group number. CrysText uses a fine-tuned large language model to generate complete CIF crystal structure files in seconds — no DFT simulation required.

Generate a Structure
27,136
Training Samples
68%
Match Rate
230
Space Groups
7B
Params
Cubic Octahedral Tetrahedral
Crystal Structure Generation Enter a formula and space group to generate a CIF file
Input Parameters
Enter the material composition
Integer from 1 to 230 (e.g. 225 = Fm-3m)
Quick Examples
NaCl · 225 GaAs · 216 BaTiO3 · 99 TiO2 · 136 Fe2O3 · 167 MgO · 225
Formatting prompt
Running model inference
Validating with pymatgen
Building 3D structure

No structure generated yet

Enter a chemical formula and space group, then click Generate.

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3D Structure
Properties
CIF File
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Drag to rotate · Scroll to zoom
Cell Parameters
Validation Results

          

        

      

    

  








  

    

      
    

    How CrysText Works
  

  

    

      
01

      
Text Input

      
Enter a chemical formula and space group number. CrysText formats this as an Alpaca instruction prompt — the same format used during training.

    

    

      
02

      
LLM Generation

      
Fine-tuned Mistral-7B generates CIF text token by token using greedy decoding. Trained on 27,136 crystal structures from the MP-20 benchmark using QLoRA.

    

    

      
03

      
Validation & Visualization

      
Pymatgen validates the CIF, converts it to a conventional cell, and detects the actual space group. The 3D viewer renders the ball-and-stick model interactively.

    

  







  
CrysText — Text-Conditioned Crystal Structure Generation

  
Fine-tuned on the Materials Project MP-20 benchmark dataset. Based on the research by Mohanty et al. (2025).

  

    GitHub ↗
    HuggingFace ↗
    Paper ↗
  















  

    

      

        
      

      

        
Materials Assistant

        
Specialized in crystal structures

      

    

    
  


  

    
Hi! I'm your materials science assistant. Ask me anything about crystal structures, space groups, CIF files, or materials in general!

  


  

    What is NaCl?
    What is a space group?
    What is a CIF file?
    What is QLoRA?