mol-CSPy Logo

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
mol-CSPy
  • Search

© Copyright 2024-2026, The Day Group.

Built with Sphinx using a theme provided by Read the Docs.