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