Copy this file for each independent comparison. Store small, openly licensed inputs in the repository; archive larger inputs and outputs in a stable data repository and record checksums here.
- Case title:
- Validation date:
- DiffractScout version and commit:
- Validator(s) and affiliation, with consent:
- Independent reviewer:
- Related public issue or pull request:
State the exact numerical or workflow claim under test. Include the expected applicability and the conditions under which the result would not be valid.
| Item | Source and license | Version or identifier | SHA-256 | Notes |
|---|---|---|---|---|
| CIF or structure | ||||
| Elastic tensor | ||||
| Reference result |
Do not include restricted, proprietary, or unpublished data without permission.
- radiation definition, wavelength or energy:
- angular interval and units:
- CIF cell setting and space group:
- structure-factor and occupancy convention:
- Lorentz–polarization handling:
- elastic Voigt order and engineering-shear convention:
- tensor coordinate frame and any rotation matrix:
- reference software, version, and command:
Define absolute and relative tolerances before running the comparison. State the rationale for each tolerance and distinguish exact selection rules from floating-point comparisons.
| Quantity | DiffractScout | Independent reference | Difference | Tolerance | Pass/Fail |
|---|---|---|---|---|---|
Attach machine-readable results and logs. Record every discrepancy, including those within tolerance.
Classify differences as implementation defect, convention difference, model scope, input mismatch, reference uncertainty, or unresolved. Provide evidence for the classification.
- code or documentation change:
- regression test added:
- release containing the resolution:
- precise manuscript claim supported:
- remaining limitation: