Interpreting OpXRD outputs
Matched patterns, fingerprints, statistics, and downloadable artifacts.
opxrdoutputs
Each operation returns matched patterns, similarity scores, or fingerprints as structured JSON. These let you identify the crystalline phases in your sample, rank candidate matches, or download reference patterns for further analysis.
Interpreting OpXRD outputs
Each operation returns a structured JSON result. The output fields depend on the operation type.
search_patterns output
| Field | Type | Description |
|---|---|---|
patterns | array | List of matching patterns |
patterns[].id | string | Unique pattern identifier |
patterns[].formula | string | Chemical formula |
patterns[].space_group | string | Hermann-Mauguin space group symbol |
patterns[].elements | string[] | Element symbols present |
patterns[].institution | string | Contributing institution |
patterns[].wavelength | number | Measurement wavelength (angstroms) |
patterns[].num_peaks | integer | Number of peaks in the pattern |
patterns[].download_url | string | URL to download full pattern data |
total_matches | integer | Total patterns matching the query |
returned | integer | Number returned (capped by max_results) |
similarity_search output
| Field | Type | Description |
|---|---|---|
matches | array | Similar patterns ranked by similarity |
matches[].id | string | Pattern identifier |
matches[].similarity | number | Similarity score under the chosen similarity_metric |
matches[].formula | string | Chemical formula |
matches[].space_group | string | Space group |
matches[].elements | string[] | Elements present |
query_fingerprint | number[] | CrystalNN fingerprint of the query (only when include_fingerprint is true) |
Interpreting similarity scores
| Score Range | Interpretation |
|---|---|
| 0.95 - 1.00 | Near-identical pattern (same phase, similar conditions) |
| 0.85 - 0.95 | Strong match (likely same phase, different measurement) |
| 0.70 - 0.85 | Moderate match (related structure, possible polymorph) |
| 0.50 - 0.70 | Weak match (shared structural motifs) |
| < 0.50 | Low similarity (different phases) |
compute_fingerprint output
| Field | Type | Description |
|---|---|---|
fingerprint | number[] | CrystalNN crystal fingerprint, computed from the input structure |
fingerprint_size | integer | Length of the returned fingerprint vector |
get_pattern output
| Field | Type | Description |
|---|---|---|
id | string | Pattern identifier |
formula | string | Chemical formula |
space_group | string | Space group |
elements | string[] | Elements |
institution | string | Source institution |
wavelength | number | Measurement wavelength |
data | array | Full [two_theta, intensity] pairs |
metadata | object | Additional metadata (temperature, pressure, etc.) |
compute_statistics output
| Field | Type | Description |
|---|---|---|
total_patterns | integer | Total patterns in the database |
element_distribution | object | Count per element |
space_group_distribution | object | Count per space group |
institution_distribution | object | Count per institution |
Downloading artifacts
- CSV/JSON exports: Available from the job result panel in .bloom*
- Pattern data files: Download links are included in search results
- S3 artifacts: Linked in result metadata for programmatic access
Read next
Was this page helpful?