Welcome to AESP’s documentation!

AESP (Adaptive Evolutionary Structure Predictor) is a robust, open-source Python library for Crystal Structure Prediction. AESP is dedicated to quick and easy operations, so that people can get the results they want without taking too much time.

Note

The AESP is under active development.

Latest version

AESP v2025.10.1

Contributors

C.L. Qin (clqin@foxmail.com)

Basic Guide

• 1. introduction
  • 1.1. Overview
  • 1.2. Features
  • 1.3. Version history
• 2. Installation
  • 2.1. Requirements
  • 2.2. Installation
• 3. Quick start
  • 3.1. Task
  • 3.2. Background
  • 3.3. Practice
    • 3.3.1. Preparing the input file

Advanced Guide

• 1. Theoretical Background
• 2. Guide on aesp commands
  • 2.1. Submit a workflow
  • 2.2. Check the status of a workflow
    • 2.2.1. show the progress of workflow
    • 2.2.2. Show the keys of steps
  • 2.3. Resubmit a workflow
• 3. Command line interface
  • 3.1. Named Arguments
  • 3.2. Valid subcommands
  • 3.3. Sub-commands
    • 3.3.1. submit
    • 3.3.2. gui
    • 3.3.3. resubmit
    • 3.3.4. download
    • 3.3.5. analysis
    • 3.3.6. status
    • 3.3.7. watch
    • 3.3.8. terminate
    • 3.3.9. stop
    • 3.3.10. suspend
    • 3.3.11. delete
    • 3.3.12. retry
    • 3.3.13. resume
• 4. Input script
  • 4.1. Standard mode
  • 4.2. active learning
• 5. Arguments of the input script
• 6. outputs
• 7. Gui

Examples

• 1. EMT-Al-3D-local

Citations & Publications

• 1. Citations
• 2. Publications