CD vs AC Method Comparison Report
Generated on 2025-09-23 22:23:14 | QuasiX GW/BSE Implementation
Summary Statistics
Overall Status
FAILED
Overall MAD
0.381 eV
Pass Rate
0.0%
Avg Speedup
0.60×
Statistical Summary
| Metric | Value | Unit |
|---|---|---|
| Number of Molecules | 3 | |
| Overall MAD | 0.3807 | eV |
| Overall RMSD | 0.4929 | eV |
| MAD Threshold | 0.050 | eV |
| Max MAD | 0.4264 | eV |
| Min MAD | 0.3463 | eV |
| MAD Std Dev | 0.0337 | eV |
Detailed Results
| Molecule | Basis | MAD (eV) | RMSD (eV) | R² | CD Time (s) | AC Time (s) | Speedup | Status |
|---|---|---|---|---|---|---|---|---|
| H2O | cc-pVDZ | 0.346 | 0.447 | 1.0000 | 0.00 | 0.00 | 0.50× | ✗ |
| NH3 | cc-pVDZ | 0.426 | 0.565 | 1.0000 | 0.00 | 0.00 | 0.64× | ✗ |
| CO | cc-pVDZ | 0.369 | 0.458 | 1.0000 | 0.00 | 0.00 | 0.66× | ✗ |
Visualization
Correlation
Error Distribution
Timing
Individual Molecule Analysis
✗ H2O / cc-pVDZ
Significant deviation detected: MAD = 0.346 eV
MAD
0.346 eV
RMSD
0.447 eV
Max Dev
1.239 eV
R²
1.0000
CD Time
0.00 s
AC Time
0.00 s
CD Convergence
Status: ✓ Converged
Iterations: 14
Memory: 0.0 MB
Status: ✓ Converged
Iterations: 14
Memory: 0.0 MB
AC Convergence
Status: ✓ Converged
Iterations: 7
Memory: 0.0 MB
Condition: 0.0
Status: ✓ Converged
Iterations: 7
Memory: 0.0 MB
Condition: 0.0
95% Confidence Interval: MAD = 0.346 [0.243, 0.470] eV
Z-Factor Statistics
| Method | Mean Z | Min Z | Max Z | Std Dev |
|---|---|---|---|---|
| CD | 0.806 | 0.706 | 0.893 | 0.058 |
| AC | 0.762 | 0.667 | 0.870 | 0.062 |
✗ NH3 / cc-pVDZ
Significant deviation detected: MAD = 0.426 eV
MAD
0.426 eV
RMSD
0.565 eV
Max Dev
1.729 eV
R²
1.0000
CD Time
0.00 s
AC Time
0.00 s
CD Convergence
Status: ✓ Converged
Iterations: 12
Memory: 0.0 MB
Status: ✓ Converged
Iterations: 12
Memory: 0.0 MB
AC Convergence
Status: ✓ Converged
Iterations: 5
Memory: 0.0 MB
Condition: 0.0
Status: ✓ Converged
Iterations: 5
Memory: 0.0 MB
Condition: 0.0
95% Confidence Interval: MAD = 0.426 [0.309, 0.574] eV
Z-Factor Statistics
| Method | Mean Z | Min Z | Max Z | Std Dev |
|---|---|---|---|---|
| CD | 0.806 | 0.724 | 0.890 | 0.045 |
| AC | 0.793 | 0.659 | 0.891 | 0.075 |
✗ CO / cc-pVDZ
Significant deviation detected: MAD = 0.369 eV
MAD
0.369 eV
RMSD
0.458 eV
Max Dev
1.037 eV
R²
1.0000
CD Time
0.00 s
AC Time
0.00 s
CD Convergence
Status: ✓ Converged
Iterations: 13
Memory: 0.0 MB
Status: ✓ Converged
Iterations: 13
Memory: 0.0 MB
AC Convergence
Status: ✓ Converged
Iterations: 11
Memory: 0.0 MB
Condition: 0.0
Status: ✓ Converged
Iterations: 11
Memory: 0.0 MB
Condition: 0.0
95% Confidence Interval: MAD = 0.369 [0.272, 0.478] eV
Z-Factor Statistics
| Method | Mean Z | Min Z | Max Z | Std Dev |
|---|---|---|---|---|
| CD | 0.786 | 0.711 | 0.883 | 0.047 |
| AC | 0.764 | 0.656 | 0.900 | 0.076 |