User Guide

Practical guides for using bsym with pymatgen structures.

These guides show you how to solve common crystallographic problems using the bsym.interface.pymatgen module.

• Basic Substitutions
  • Overview
  • Simple Example: Single Substitution
  • More Complex Example: TiOF₂ in ReO₃ Structure
  • Key Points
  • Next Steps
• Fixed Composition Substitutions
  • Sequential Substitutions
  • Understanding Configuration Degeneracy
  • Single-Step Multi-Species Substitution
  • Key Points
  • Next Steps
• Varying Composition Substitutions
  • Overview
  • Basic Example: Binary Substitution
  • Understanding the Output Format
  • Example: Li-Na Binary System
  • Constraining Compositions with Bounds
  • Three-Species Example
  • Using Progress Bars
  • Exporting Structures
  • Key Points
  • When to Use This vs Fixed Composition
  • Next Steps
• Multi-Level Disorder
  • The Problem
  • The Hierarchical Approach
  • Example: Ti/Zr and O/F Disorder in TiOF₂
  • Understanding the Output
  • Implementation Pattern
  • Iterative Approach for Multiple Levels
  • Notes
  • Summary
• Random Sampling of Configurations
  • When to Use Random Sampling
  • Basic Usage
  • Sampling Modes
  • Reproducibility
  • Generating Structures in Batches
  • Performance Considerations
  • Example: Generating Training Data
  • API Reference