Scripts/Inference_safetensors.py

import torch
from transformers import AutoModelForCausalLM, AutoTokenizer

# INSTRUCTIONS: Replace the JSON below with your material's properties
# Common data sources: materialsproject.org, DFT calculations, experimental databases

JSON_INPUT = """
{
  "material_id": "mp-8062",
  "formula": "SiC",
  "elements": [
    "Si",
    "C"
  ],
  "spacegroup": "P63mc",
  "band_gap": 3.26,
  "formation_energy_per_atom": -0.73,
  "density": 3.21,
  "volume": 41.2,
  "nsites": 8,
  "is_stable": true,
  "elastic_modulus": 448,
  "bulk_modulus": 220,
  "thermal_expansion": 4.2e-06,
  "electron_affinity": 4.0,
  "ionization_energy": 6.7,
  "crystal_system": "Hexagonal",
  "magnetic_property": "Non-magnetic",
  "thermal_conductivity": 490,
  "specific_heat": 0.69,
  "is_superconductor": false,
  "band_gap_type": "Indirect"
}
"""

def load_model(model_path):
    model = AutoModelForCausalLM.from_pretrained(
        model_path,
        torch_dtype=torch.float16,
        device_map="auto",
        trust_remote_code=True
    )
    
    tokenizer = AutoTokenizer.from_pretrained(
        model_path,
        trust_remote_code=True
    )
    
    return model, tokenizer

def generate_response(model, tokenizer, topic):
    topic = topic.strip()
    
    prompt = f"USER: {topic}\nASSISTANT:"
    
    inputs = tokenizer(prompt, return_tensors="pt").to(model.device)
    
    outputs = model.generate(
        **inputs,
        max_new_tokens=3000,
        temperature=0.7,
        top_p=0.9,
        repetition_penalty=1.1,
        do_sample=True
    )
    
    response = tokenizer.decode(outputs[0], skip_special_tokens=True)
    
    return response.split("ASSISTANT:")[-1].strip()

def run():
    model_path = "./" # Path to the directory containing your model weight files
    
    model, tokenizer = load_model(model_path)
    
    result = generate_response(model, tokenizer, JSON_INPUT)
    
    print(result)

if __name__ == "__main__":
    run()