Run search_patterns by element, then similarity_search on two_theta_values and intensities — cosine above 0.85 is a strong match, 0.70-0.85 is related.

OpXRD quickstart

This guide walks through two common workflows: searching for reference patterns by element composition, and identifying phases in experimental data using similarity search.

Workflow 1: Search by element composition

Open OpXRD

Navigate to Tools > OpXRD in .bloom*, or ask Ivy:

Search OpXRD for iron oxide diffraction patterns

Configure the search

Select search_patterns as the operation and set your filters:

Parameter	Value
Operation	`search_patterns`
Elements	`Fe`, `O`
Elements mode	`contains`
Max results	`20`

Review results

The results table shows matching patterns:

ID	Formula	Space Group	Institution	Peaks
opxrd-00421	Fe2O3	R-3c	KIT	45
opxrd-00422	Fe3O4	Fd-3m	DESY	38
opxrd-01187	FeOOH	Pnma	ETH Zurich	52

Download a pattern

Click any pattern ID to view the full 2-theta/intensity data, or click Download to get the raw data file.

Workflow 2: Phase identification via similarity search

Prepare your experimental data

Format your XRD data as 2-theta/intensity pairs. Accepted formats:

JSON array: [[10.0, 100], [20.5, 350], ...]
CSV: Two columns (two_theta, intensity)
File upload: CSV or JSON file

Run similarity search

Select similarity_search and provide your pattern as two parallel arrays:

Parameter	Value
Operation	`similarity_search`
`two_theta_values`	Your 2-theta values
`intensities`	Your intensity values (same order)
Similarity threshold	`0.75`

Or ask Ivy:

Identify the phases in my XRD pattern: [[10.2, 150], [20.4, 800], [25.1, 350], [30.0, 600], [35.2, 250]]

Interpret matches

Results are ranked by cosine similarity:

Rank	Formula	Similarity	Space Group
1	TiO2 (rutile)	0.94	P42/mnm
2	TiO2 (anatase)	0.82	I41/amd
3	Ti2O3	0.71	R-3c

A similarity score above 0.85 indicates a strong phase match. Scores between 0.70-0.85 suggest related structures that warrant closer examination.

Refine with PyWPEM

For identified phases, use PyWPEM to run Rietveld refinement and obtain quantitative phase fractions.

Workflow 3: Database exploration

Ask Ivy to explore the database:

Show OpXRD database statistics

This returns aggregate counts by element, space group, and institution, useful for understanding database coverage before running targeted searches.

Next steps

See inputs for all filter parameters and data formats
See outputs for field definitions and similarity score interpretation
Use PyWPEM for refinement of identified phases

OpXRD quickstart