Welcome to CALYPSO User’s Guide¶
Note
This documentation is for CALYPSO-Fortran version >= 7.0
Note
The CALYPSO-Python version is under developing
The CALYPSO user’s guide describes how to run and use various features of the structural prediction program CALYPSO. This guide shows the capabilities of the program, how to use these capabilities, the necessary input files and formats, and how to run the program both on uniprocessor machines and in parallel.
November 29, 2018
website: http://www.calypso.cn
Copyright © 2010-2018 CALYPSO Developers Group. All Rights Reserved.
Contents:
- 1. Introduction
- 2. About CALYPSO Program
- 3. Getting CALYPSO
- 4. Installation
- 5. Quick Start
- 6. CALYPSO Manual
- 7. Examples
- 7.1. Crystal Structure Prediction
- 7.2. Two-Dimensional Structure Prediction
- 7.3. Cluster Structure Prediction
- 7.4. Molecular Structure Prediction
- 7.5. Variable Stoichiometry Structure Prediction
- 7.6. Surface Structure Prediction
- 7.7. Design of Superhard Materials
- 7.8. Structure prediction of atom or molecule adsorption of 2D layer material
- 7.9. Design of Optical Materials with Desirable Electronic Band Gap
- 7.10. Crystal Structure Prediction with Fixed Cell Parameters or Atomic Positions
- 7.11. Structural Prediction via X-ray Diffraction Data
- 7.12. Prediction of Transition States in Solids
- 7.13. Accelerating Structure Prediction by Machine Learning Potentials (MLP)
- 8. Special Topics
- 9. Selected Publications
- 10. Acknowledgements
- 11. CALYPSO Licence
- 12. Contact Information
- 13. Frequently Asked Questions (FAQs)