Data format

All pickle data are stored in the ./data/pkl_data/ directory. A Jupyter notebook for analyzing the pkl data (pkl_data.ipynb) is also provided.

Table of contents

• Common data
  • Initial and optimized structure data
  • Result data
• Random Search (RS)
• Evolutionary algorithm (EA)
• Bayesian Optimization (BO)
• LAQA
• Optional data
  • Energy step data
  • Structure step data
  • Force step data
  • Stress step data