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CRYSTALClear

Introduction

Welcome to the official documentation for CRYSTALClear, a Python framework designed to streamline the analysis of solid-state simulations performed with the quantum-chemistry code CRYSTAL. CRYSTALClear serves as a powerful tool for researchers and scientists working in the fields of materials science, computational chemistry, and condensed matter physics, enabling the efficient extraction and visualization of data from CRYSTAL’s output files.

CRYSTALClear was born as a fork from “CRYSTALpytools”. , an existing GitHub repository, building on its foundation to deliver enhanced functionality and user experience. This project expands upon the original codebase, adding new features, improved usability, and more comprehensive documentation to better support the needs of the computational chemistry community.

CRYSTALClear simplifies the post-processing of complex simulation data, offering robust features to analyze and visualize a wide range of physical properties. Whether you are working on electronic structure calculations or exploring the mechanical properties of materials, CRYSTALClear provides intuitive and customizable solutions tailored to your needs. The framework supports:

  1. Ease of Use: CRYSTALClear is designed with usability in mind, offering an intuitive interface that minimizes the learning curve. With straightforward commands and comprehensive documentation, users can quickly set up and execute their analysis workflows without needing to write complex code from scratch.

  2. Extraction of Quantities from Output Files: Seamlessly retrieve and manipulate data from CRYSTAL output files, reducing the need for manual parsing and data handling.

  3. Band Structure and Density of States (DOSS): Generate detailed plots of band structures and density of states, providing insights into the electronic properties of materials.

  4. Elastic Properties: Calculate and visualize key mechanical properties such as Young’s modulus, shear modulus, linear compressibility, and Poisson ratio, aiding in the characterization of material strength and elasticity.

  5. Vibrational Spectroscopy (IR and Raman): Analyze both harmonic and anharmonic infrared (IR) and Raman spectra, enabling the study of vibrational modes in crystals.

  6. Quantum Theory of Atoms in Molecules (QTAIM) Analysis: Perform sophisticated analyses of electron density and related properties, crucial for understanding chemical bonding and reactivity in solids.

  7. Electron Transport Properties: Investigate the electron transport characteristics of materials, essential for the design of semiconductors and other electronic devices.

CRYSTALClear is designed to integrate seamlessly with your workflow, providing clear, publication-quality plots and data summaries. Whether you’re a seasoned computational chemist or new to solid-state simulations, CRYSTALClear offers the tools you need to derive meaningful insights from your CRYSTAL simulations.

Explore this documentation to get started with CRYSTALClear, and unlock the full potential of your solid-state simulations.