3. High Throughput Analysis

• 3.1. High-throughput Calculations
  • 3.1.1. Lattice grid
  • 3.1.2. Random sampling
• 3.2. Exploring calculate and equilibrium xarray Datasets
  • 3.2.1. xarray Datasets
  • 3.2.2. Dataset structure
  • 3.2.3. calculate() results
  • 3.2.4. equilibrium() results
• 3.3. Screening for Phase Stability
  • 3.3.1. Binary phase diagram
  • 3.3.2. Screening