Welcome to mol-CSPy’s documentation!

This is the documentation page for mol-CSPy, the Day group crystal structure prediction software library and programs.

Quickstart

• Installation
• CSD Python API
• Advanced Configuration

mol-CSPy Commands

• cspy-clg command
• cspy-conf command
• cspy-csp command
• cspy-flex command
• cspy-db command
• cspy-dma command
• cspy-gplus command
• cspy-moldis command
• cspy-opt command
• cspy-qrbh command
• cspy-reoptimize command
• cspy-sauce command
• cspy-setup command
• cspy-templating command
• cspy-threshold command
• cspy-threshold-utils command

Worked Examples

• Crystal structure prediction of Acetic acid
• Crystal structure prediction of a Co-crystal
• Threshold simulation for Benzene
• Quasi-random basin hopping (QRBH) simulation of benzamide

Misc

• ASE Interface
• Efficient Geometry Optimisations
• Common Errors
• SQLite database schema
• Useful Literature
• Useful Scripts
• License