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AxisBenchTechniquesXRD phase identification

XRDPowder diffraction

XRD phase identification against the whole open library.

Process a powder pattern with recorded settings, then rank all 769,646 reference patterns from COD, Materials Project, JARVIS-DFT and RRUFF. Each candidate comes with its evidence and a link to its source entry.

Start free What it computes
XRD resultField names, not sample data
Peak position
°2θ
Peak intensity
counts
Candidate phase
name, source entry
Weighted peak overlap
score
Observed intensity explained
fraction
Mean Δ2θ
°
Crystallite size (Scherrer)
nm, optional

Each value is saved with the wavelength, processing settings and library version that produced it.

Reference patterns
769,646 open powder patterns
Sources
COD, Materials Project, JARVIS-DFT, RRUFF
Files
XY, DAT, CSV, TXT, Excel, powder CIF
Price
Free plan, no credit card

01 · What it computes

From raw counts to ranked phases.

Every transform is a named, parameterised step. Settings save as presets and run across a batch of patterns.

  • Axis and wavelength

    Sort, deduplicate and window the 2θ axis. The wavelength is read from the file or starts at Cu Kα1, and the project records which. Patterns on a d-spacing axis are converted with it.

  • Smoothing and baseline

    Savitzky–Golay or moving-average smoothing with windows in °2θ, so they keep their physical width at any step size. Rolling-minimum, linear or AsLS baseline.

  • Peak detection

    Peaks are found with adjustable thresholds and listed with position and intensity. The raw data check reports point count, axis range, missing points, spacing and edge drift first.

  • Phase candidates

    A weighted peak-overlap score with your tolerance, number of candidates, minimum score, intensity weight and major-peak fraction. Templates for general XRD and phase screening.

  • Crystallite size

    An optional Scherrer estimate per peak, with your shape factor K and instrumental FWHM. The wavelength and assumptions are stored with the result.

  • Literature and reports

    Relevant papers are retrieved from OpenAlex and attached to the result. Reports cite them, and the candidate records carry their source and license.

02 · Reference library

The whole library, searched on every match.

Every reference is hosted on our servers and ranked on every run, not a demo subset. The library is identical on Free, Pro, Lab and Enterprise.

Catalog published 28 September 2026 Free on every plan
XRD
769,646
reference powder patterns
COD, Materials Project, JARVIS-DFT, RRUFF

How a phase match is made

  1. Your processed pattern goes in.

    Peaks and baseline come from the processing you chose. The wavelength and where it came from are part of the record.

  2. Every reference is ranked.

    Candidates are ranked across every pattern with an exact score bound, so no prefilter can drop the true phase.

  3. A phase has to explain your pattern.

    Matching a reference's own few peaks is not enough. The score also weighs how much of your observed intensity the phase accounts for, and observed peaks it leaves unexplained are listed.

  4. The record comes with it.

    Each candidate links to its source entry, with the license and citation carried into your export.

Where the reference patterns come from

SourceRecords in the catalogWhat it providesTermsCost
CODCrystallography Open Database XRD 518,358 Crystal structures used to compute reference powder patterns CC0 Free
Materials Project XRD 154,377 Computed crystal structures for reference patterns Materials Project terms of use Free
JARVIS-DFTNIST XRD 93,902 DFT-computed crystal structures for reference patterns CC BY 4.0 Free
RRUFFUniversity of Arizona XRD 3,009 Measured mineral powder patterns from characterised, well-documented samples Free with citation, Lafuente et al. 2015 Free

Record counts are from the catalog published on 28 September 2026. Each source keeps its own license, and attribution travels with every matched record and exported report.

03 · Files and limits

What goes in, and what it does not claim.

Supported files

  • XY and DATTwo-column 2θ and intensity exports.
  • CSV, TXT, TSV and ExcelColumns are mapped to 2θ and intensity at import, and quality warnings show before anything is computed.
  • Powder CIFMeasured scans with a _pd_meas_2theta_scan loop and an intensity column. Structure-only CIF files are not measurements and are not imported.

Limits

  • Qualitative phase screeningCandidates are evidence for your interpretation, not a definitive identification.
  • No Rietveld refinementAxisBench does not refine structures or report quantitative phase fractions.
  • Scherrer is an estimateIt is off by default, and the size depends on the shape factor and instrumental FWHM you supply.
  • ExportsTables as CSV or XLSX, figures as PNG and reports as DOCX or PDF. The whole project downloads as a file you can reopen later.

Other techniques in the same project

DSC, TGA, DTA, FTIR, Raman and XRD data live side by side in one AxisBench project. Full multi-technique reports come with Pro.

Identify the phases in your next pattern.

The Free plan includes every technique and the full reference libraries, with 10 analyses a month (up to 3 a day). Pro removes the limits.

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