Welcome to the CRYSTALClear Documentation!

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Welcome to the CRYSTALClear Documentation!#

CRYSTALClear is a Python framework developed to help make the analysis of solid-state simulations with the CRYSTAL quantum-chemistry code more accessible and efficient. Whether you’re working in materials science, computational chemistry, or condensed matter physics, CRYSTALClear aims to support your research by making it easier to extract and visualize data from CRYSTAL output files.

This project started as a fork of “CRYSTALpytools”. , building on the excellent work already done there. We’ve expanded its functionality, improved the interface, and added more detailed documentation with the goal of making life a little easier for the CRYSTAL users.

CRYSTALClear focuses on simplifying the post-processing of your simulations. We’ve put effort into making it both powerful and user-friendly, whether you’re analyzing electronic structure or exploring mechanical and vibrational properties. Here are some of the main features:

  1. User-Friendly Interface: We’ve tried to keep things simple and intuitive. The interface is designed to minimize the learning curve, with easy-to-use commands and thorough documentation to guide you along the way.

  2. Data Extraction Made Simple: CRYSTALClear helps you extract and manipulate data directly from CRYSTAL output files, reducing the need for manual parsing.

  3. Electronic Properties: : You can generate plots for band structures and density of states (DOSS) to better understand the electronic structure of your materials.

  4. Lattice Dynamics: Analyze phonon dispersion bands and density of states, harmonic and anharmonic IR and Raman spectra with advanced plotting tools.

  5. Elastic Properties: Calculate and visualize mechanical characteristics like Young’s modulus, shear modulus, and more.

  6. QTAIM (Quantum Theory of Atoms in Molecules): Extraction and visualization of TOPOND data has never been easier.

  7. Electron Transport: CRYSTALClear includes tools to investigate electron transport properties for studying semiconductors and other promising materials.

We hope CRYSTALClear integrates smoothly into your workflow and helps you get clear, publication-ready plots and data with less hassle. Whether you’re experienced with CRYSTAL or just getting started, we’re glad you’re here and we hope this tool proves helpful in your work.

Feel free to explore the documentation, and don’t hesitate to reach out or contribute if you have suggestions or ideas. CRYSTALClear is a growing project, and the community’s input is always welcome!