Chemical SystemΒΆ
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.
- Overview
- Read, write, file formats
- 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