| # CGWGAN | [Paper](https://www.oaepublish.com/articles/jmi.2024.24?utm_campaign=website&utm_medium=email&utm_source=sendgrid.com) | |
| **Content** | |
| + Site Template: open.db.gz | |
| + M3GNet-Calculated Phonon: merge.db | |
| + VASP Relaxation Structure Comparison with PyXtal: random_vs.db | |
| ## Crystal Generative Framework Based on Wyckoff Generative Adversarial Network | |
| In this study, we present the Crystal Generative Framework based on the Wyckoff Generative Adversarial Network (CGWGAN). | |
| All templates with 3-4 asymmetric units generated in our work are available as open-source resources in the CGWGAN datasets. | |
| ## Python Implementation | |
| ```python | |
| from ase.db import connect | |
| database = connect('open.db') | |
| entry_id = 1 # The crystal index | |
| atoms = database.get_atoms(id=entry_id) | |
| # Chemical symbols | |
| symbols = atoms.get_chemical_symbols() | |
| # Volume | |
| latt_vol = atoms.get_volume() | |
| # Fractional positions | |
| positions = atoms.get_scaled_positions() | |
| # etc... | |
| ``` | |
| ## Operating and Displaying the DB File | |
| ```bash | |
| # Install CryDBkit | |
| pip install CryDBkit | |
| from CryDBkit import website | |
| website.show('open.db') | |
| ``` | |
| If you utilize the data or code from this repository, please reference [our paper](https://www.oaepublish.com/articles/jmi.2024.24?utm_campaign=website&utm_medium=email&utm_source=sendgrid.com). | |
| ``` | |
| @article{su2024cgwgan, | |
| title={CGWGAN: crystal generative framework based on Wyckoff generative adversarial network}, | |
| author={Su, Tianhao and Cao, Bin and Hu, Shunbo and Li, Musen and Zhang, Tong-Yi}, | |
| journal={Journal of Materials Informatics}, | |
| volume={4}, | |
| number={4}, | |
| pages={N--A}, | |
| year={2024}, | |
| publisher={OAE Publishing Inc.} | |
| } | |
| ``` | |