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Model: CrystalReasoner/Qwen2.5-3B-CrysReas-NoEnergyTerm
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---
base_model: Qwen/Qwen2.5-3B
library_name: transformers
pipeline_tag: text-generation
tags:
- crystal-generation
- materials-science
- qwen2.5
- crystalreasoner
---
# CrystalReasoner: Reasoning and RL for Property-Conditioned Crystal Structure Generation
CrystalReasoner (CrysReas) is an end-to-end LLM framework for generating crystal structures from natural language instructions. It uses supervised fine-tuning (SFT) to teach crystal-structure generation, thinking traces to introduce crystallographic and physical priors before coordinates, and reinforcement learning (RL) with verifiable rewards to improve validity, stability, and property conditioning.
# Qwen2.5-3B-CrysReas-NoEnergyTerm
## Quick Start
You can use this model directly with the `transformers` library:
```python
from transformers import AutoModelForCausalLM, AutoConfig, AutoTokenizer
import torch
model_id = "CrystalReasoner/Qwen2.5-3B-CrysReas-NoEnergyTerm"
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 re
from pymatgen.core import Lattice, Structure
cif_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 structure
structure = get_structure(generated_text)
print(structure)
```

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{%- if tools %}
{{- '<|im_start|>system\n' }}
{%- if messages[0]['role'] == 'system' %}
{{- messages[0]['content'] }}
{%- else %}
{{- 'You are a helpful assistant.' }}
{%- endif %}
{{- "\n\n# Tools\n\nYou may call one or more functions to assist with the user query.\n\nYou are provided with function signatures within <tools></tools> XML tags:\n<tools>" }}
{%- for tool in tools %}
{{- "\n" }}
{{- tool | tojson }}
{%- endfor %}
{{- "\n</tools>\n\nFor each function call, return a json object with function name and arguments within <tool_call></tool_call> XML tags:\n<tool_call>\n{\"name\": <function-name>, \"arguments\": <args-json-object>}\n</tool_call><|im_end|>\n" }}
{%- else %}
{%- if messages[0]['role'] == 'system' %}
{{- '<|im_start|>system\n' + messages[0]['content'] + '<|im_end|>\n' }}
{%- else %}
{{- '<|im_start|>system\nYou are a helpful assistant.<|im_end|>\n' }}
{%- endif %}
{%- endif %}
{%- for message in messages %}
{%- if (message.role == "user") or (message.role == "system" and not loop.first) or (message.role == "assistant" and not message.tool_calls) %}
{{- '<|im_start|>' + message.role + '\n' + message.content + '<|im_end|>' + '\n' }}
{%- elif message.role == "assistant" %}
{{- '<|im_start|>' + message.role }}
{%- if message.content %}
{{- '\n' + message.content }}
{%- endif %}
{%- for tool_call in message.tool_calls %}
{%- if tool_call.function is defined %}
{%- set tool_call = tool_call.function %}
{%- endif %}
{{- '\n<tool_call>\n{"name": "' }}
{{- tool_call.name }}
{{- '", "arguments": ' }}
{{- tool_call.arguments | tojson }}
{{- '}\n</tool_call>' }}
{%- endfor %}
{{- '<|im_end|>\n' }}
{%- elif message.role == "tool" %}
{%- if (loop.index0 == 0) or (messages[loop.index0 - 1].role != "tool") %}
{{- '<|im_start|>user' }}
{%- endif %}
{{- '\n<tool_response>\n' }}
{{- message.content }}
{{- '\n</tool_response>' }}
{%- if loop.last or (messages[loop.index0 + 1].role != "tool") %}
{{- '<|im_end|>\n' }}
{%- endif %}
{%- endif %}
{%- endfor %}
{%- if add_generation_prompt %}
{{- '<|im_start|>assistant\n' }}
{%- endif %}

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"use_mrope": false,
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"vocab_size": 151936
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