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API Reference

The MinimalSym API provides tools for molecular symmetry detection, symmetrization, and symmetry exploration based on point group theory.

Overview

The API is organized into two layers:

Public API

High-level, stable functions for everyday use:

  • Symmetrize molecular geometries
  • Detect point groups
  • Check planarity
  • Identify symmetry-inequivalent atoms
  • Generate alternative symmetry-consistent structures

See: Public API

Internal API

Lower-level implementation used by the symmetry engine.

These functions:

  • Implement symmetry detection algorithms
  • Construct symmetry elements and point groups
  • Manipulate molecular geometry
  • Generate and rank symmetry candidates

Warning

Internal APIs are not stable and may change between versions.

See: Internal Documentation

How the API Works

At a high level, MinimalSym follows this pipeline:

Atoms
  ↓
Validation & tolerance setup
  ↓
Point group detection (pg_detect)
  ↓
Symmetry element generation (symel_gen)
  ↓
Symmetry representation (Symtext)
  ↓
Symmetrization / candidate generation
  ↓
Atoms

Key idea:

  • Detection determines what symmetry exists
  • Representation encodes how symmetry acts
  • Geometry applies how symmetry modifies coordinates

This pipeline combines:

  • Geometric analysis (moments of inertia, distances)
  • Group theory (point groups, symmetry elements)
  • Numerical validation (tolerances, invariance checks)

For a detailed breakdown, see: Data Flow

Choosing the Right Entry Point

  • Use the Public API if you want:

    • Reliable, high-level functionality
    • Stable interfaces

  • Explore the Internal API if you want:

    • Algorithmic details
    • Custom extensions
    • Performance tuning

Notes

  • Public functions are defined in api.py
  • Internal modules live under minimalsym/core
  • Functions prefixed with _ are internal by convention

Next Steps

  • See Public API
  • Explore internal modules by concept (detection, geometry, decomposition)
  • Review the Data Flow for a system-level view