Tutorials

The tutorials cover small validation runs and larger SQD and solvation workflows. Run the H2 examples before glycine, H3O+, or profiling scripts that require large amounts of memory.

For fragment interactions, start with Fragment Interaction Energy to calculate the water-dimer interaction energy. Continue with Read A Fragment Interaction Report to compare the methods and interpret the resource estimates.

• H2 QPE Validation
• H2 Resource Estimation
• Full-One-Electron Fixed-MO Embedding
• Fragment Interaction Energy
• Read A Fragment Interaction Report
• H2 MC Solvation
• Three-Mode Solvation Comparison
• SQD: H₂, glycine, and embedding

Optional Diagnostic Scripts

Run these diagnostics after the first-run tutorials:

• examples/qmmm/h3o_mc_solvation.py: H3O+ ionic solvation, 16 GB+ RAM recommended.

• examples/qpe/h3o_8bit_qpe_benchmark.py: high-precision H3O+ benchmark with fallback options, 30 GB+ RAM recommended.

• examples/performance/h3o_dynamic_trotter_oom_scan.py: memory-guarded dynamic Trotter scaling scan.

• examples/performance/qpe_memory_profile.py: compilation memory profiler.