stk

stk constructs molecular and supramolecular structures as a Python framework to generate realistic structural models for property prediction, candidate screening, and materials discovery.

Key Features:

• Python framework: Implemented in Python and released under an open-source license.
• Extendable and modular design: Modular, extendable architecture that permits customization and extension across material classes.
• Bottom-up construction: Employs a bottom-up construction methodology for assembling complex molecular and supramolecular architectures.
• Support for metal-containing structures and rotaxanes: Includes explicit support for metal-containing structures and rotaxanes to model these systems.
• Evolutionary algorithm integration: Integrates evolutionary algorithms to explore chemical space and optimize structural candidates.
• Database generation and visualization tools: Provides functionality to generate databases of structures and visualize structural models.

Scientific Applications:

• Materials design and discovery: Aids discovery and design of new molecular and supramolecular materials.
• Property prediction: Produces realistic structural models for computational prediction of material properties.
• Candidate screening: Enables in silico candidate screening across chemical space using automated assembly and optimization.
• Modeling complex assemblies: Supports modeling and exploration of metal-containing complexes, rotaxanes, and novel supramolecular configurations.

Methodology:

stk assembles structures via a bottom-up construction approach and employs evolutionary algorithms to navigate and optimize chemical space, using a modular architecture to allow extension.