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CrystalReasoner
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Model Details
Model Provider
CrystalReasoner
Model Tree
Qwen/Qwen2.5-3B
Input Modalities
Output Modalities
Supported Functionality
You can use this model directly with the transformers library:
python
from transformers import AutoModelForCausalLM, AutoConfig, AutoTokenizerimport torchmodel_id = "CrystalReasoner/Qwen2.5-3B-CrysReas-CrystalTextLLM"tokenizer = AutoTokenizer.from_pretrained(model_id)config = AutoConfig.from_pretrained(model_id, trust_remote_code=True)model = AutoModelForCausalLM.from_pretrained(model_id,config=config,torch_dtype=torch.bfloat16,trust_remote_code=True)messages = [{"role": "user", "content": "Below is a description of a bulk material. The chemical formula is NaCl. The bulk_modulus is about 100 GPa. Generate a description of the lengths and angles of the lattice vectors and then the element type and coordinates for each atom within the lattice:"},]text = tokenizer.apply_chat_template(messages, tokenize=False, add_generation_prompt=True)model_inputs = tokenizer(text, return_tensors="pt").to(model.device)generated_ids = model.generate(model_inputs.input_ids,max_new_tokens=2048,pad_token_id=tokenizer.pad_token_id,eos_token_id=tokenizer.eos_token_id,use_cache=True,)generated_text = tokenizer.batch_decode(generated_ids, skip_special_tokens=False)[0]print(generated_text)
If you want the generated structure in pymatgen Structure format, please use this script after the previous generation:
python
def get_structure(generated_text: str):import refrom pymatgen.core import Lattice, Structurecif_match = re.search(r'<CIF>(.*?)</CIF>', generated_text, re.DOTALL)if cif_match:generated_text = cif_match.group(1)lines = [line.strip() for line in generated_text.strip().split('\n') if line.strip()]if lines and not re.match(r'^[-+0-9.eE\s]+$', lines[0]):lines = lines[1:]lengths = list(map(float, lines[0].split()))angles = list(map(float, lines[1].split()))lattice = Lattice.from_parameters(*lengths, *angles)species = []coords = []for line in lines[2:]:parts = line.split()species.append(parts[0])coords.append([float(parts[2]), float(parts[3]), float(parts[4])])structure = Structure(lattice, species, coords)return structurestructure = get_structure(generated_text)print(structure)