README.md

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**Please provide your real name and institutional email for verification.**  
If you experience any issues, contact Mr. Cao at: 📧 **[email protected]**  
Fake names or unverifiable information will result in your request being denied.


# CrystDB

**CrystDB** is a comprehensive crystal structure database, contains all Materials Project (https://next-gen.materialsproject.org/materials-database) stability structures up until January 2024 (MP-2024.1). It is designed to facilitate the development of **XRD based crystal structure identification**. This database is **freely accessible** and maintained by **Mr. Bin CAO**. For any questions or issues, please feel free to contact: 📧 **[email protected]**


## 📝 Access Request Form

> Please fill in the form truthfully. We will review your request within **2–3 business days**.




## 📥 Access & Usage

- All required information must be filled out truthfully.
- Personal verification typically takes **2 working days**.
- Once approved, you'll be granted download access to the full database.

---

## 📚 Citation & License

**Commercial use is strictly prohibited.**  
All access will be logged.  
If you use this dataset in your research, please cite **all** the following works:

```bibtex

@article{jain2020materials,
  title={The materials project: Accelerating materials design through theory-driven data and tools},
  author={Jain, Anubhav and Montoya, Joseph and Dwaraknath, Shyam and Zimmermann, Nils ER and Dagdelen, John and Horton, Matthew and Huck, Patrick and Winston, Donny and Cholia, Shreyas and Ong, Shyue Ping and others},
  journal={Handbook of Materials Modeling: Methods: Theory and Modeling},
  pages={1751--1784},
  year={2020},
  publisher={Springer}
}

@inproceedings{binsimxrd,
  title={SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystal Symmetry Classification Benchmark},
  author={Bin, CAO and Liu, Yang and Zheng, Zinan and Tan, Ruifeng and Li, Jia and Zhang, Tong-yi},
  booktitle={The Thirteenth International Conference on Learning Representations}
}

@misc{caobin2025simxrddb,
  author       = {Bin Cao and Tong-Yi Zhang},
  title        = {CrystDB (Revision 6ce6368)},
  year         = {2025},
  publisher    = {Hugging Face},
  howpublished = {\url{https://huggingface.co/datasets/caobin/CrystDB}},
  doi          = {10.57967/hf/5200}
}
```

---

## 🧪 How to Use

### 1. Visualize the database using `CryDBkit`

```bash
pip install CryDBkit
```

```python
from CryDBkit import website

website.show('CrystDB.db')
```

> ⚠️ Note: The database is very large. It might not open on regular laptops. Please try on a Linux server or high-memory system.

---

### 2. Query data with ASE

```python
from ase.db import connect
from ase.spacegroup import get_spacegroup

DB = connect('CrystDB.db')
entry_id = 30  # data ID 
atoms = DB.get_atoms(id=entry_id)

# Basic info
N_symbols = atoms.get_chemical_symbols()         # List of chemical elements
G_spacegroup = get_spacegroup(atoms).no          # Space group number
sites = atoms.get_scaled_positions()             # Fractional coordinates
cell = atoms.get_cell()                          # Unit cell parameters
atom_coor = atoms.get_positions()                # Cartesian coordinates
```