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.
HKUST-CrystDB
HKUST-CrystDB is a comprehensive crystal structure database containing 718,725 entries, designed to facilitate the development of generative models for crystal structure prediction. 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:
@article{gravzulis2012crystallography,
title={Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration},
author={Gra{\v{z}}ulis, Saulius and Da{\v{s}}kevi{\v{c}}, Adriana and Merkys, Andrius and Chateigner, Daniel and Lutterotti, Luca and Quiros, Miguel and Serebryanaya, Nadezhda R and Moeck, Peter and Downs, Robert T and Le Bail, Armel},
journal={Nucleic acids research},
volume={40},
number={D1},
pages={D420--D427},
year={2012},
publisher={Oxford University Press}
}
@article{choudhary2020joint,
title={The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design},
author={Choudhary, Kamal and Garrity, Kevin F and Reid, Andrew CE and DeCost, Brian and Biacchi, Adam J and Hight Walker, Angela R and Trautt, Zachary and Hattrick-Simpers, Jason and Kusne, A Gilad and Centrone, Andrea and others},
journal={npj computational materials},
volume={6},
number={1},
pages={173},
year={2020},
publisher={Nature Publishing Group UK London}
}
@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{caobin2025hkustcrystdb,
author = {Bin Cao and Tong-Yi Zhang},
title = {HKUST-CrystDB (Revision eaf5862)},
year = {2025},
publisher = {Hugging Face},
howpublished = {\url{https://huggingface.co/datasets/caobin/HKUST-CrystDB}},
doi = {10.57967/hf/5173}
}
🧪 How to Use
1. Visualize the database using CryDBkit
pip install CryDBkit
from CryDBkit import website
website.show('HKUST_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
from ase.db import connect
from ase.spacegroup import get_spacegroup
DB = connect('HKUST_CrystDB.db')
entry_id = 30 # ID ranges from 1 to 718725
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
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