Chemical System

The ChemicalSystem class serves as a versatile representation of a chemical system. It is designed to handle various types of chemical structures, such as molecules, surfaces, or crystals.

Tip

For copy-pasteable ChemicalSystem workflows, start with Python Examples.

• Overview
• Read, write, file formats
• Atoms, Bonds, Elements, Electrostatic Embedding
  • Atoms
  • Bonds
  • Elements
  • Electrostatic Embedding
• Lattice, Periodic Boundary Conditions
• Charge, mass, formula
• Combine and split
• Geometry Manipulation
• Comparison of systems
• Regions
• Select atoms
• ASE, RDKit and PLAMS
• GUI and notebook integration
• ChemicalSystem Complete API