Package: crystract 1.0.2

Introduction | Setup: Loading the Package | 1. The Core crystract Workflow | 1.1 The Full Pipeline for Batch Processing | 1.2 A Step-by-Step Walkthrough | 1.2.1 Loading CIF Data | 1.2.2 Extracting Metadata and Unit Cell Parameters | 1.2.3 Extracting Atomic and Symmetry Data | 1.2.4 Generating the Full Crystal Structure | 1.2.5 Calculating Interatomic Distances | 1.2.6 Identifying Bonds and Neighbors | 1.2.7 Calculating Bond Angles | 1.2.8 Error Propagation | Uncertainty in Interatomic Distance ($\sigma_d$) | Uncertainty in Bond Angle ($\sigma_\theta$) | 2. Tools for Post-Processing and Analysis | 2.1 Filtering by Chemical Identity | 2.2 Filtering by Wyckoff Position | 2.3 Filtering Ghost Distances Using Atomic Radii | 2.4 Filtering by Element Exclusion | 2.5 Calculating Weighted Average Network Bond Distance | Formula: Weighted Average Network Distance | Best Practices for Accurate Calculation | 3. End-to-End Example: High-Throughput Batch Processing & CSV Extraction | Conclusion