XRD analysis, from scan session to structure
Atlas covers the full XRD workflow: importing a multi-scan session with its geometry intact, phase identification, crystallite size and strain, texture, rocking-curve mosaic, φ-scan rotated domains, and pattern simulation for planning a measurement. Each result comes with its failure modes spelled out.
What Atlas does with XRD data
Every analysis runs as a documented Block with recorded parameters, so the same result can be reproduced, reviewed, and compared across samples.
Scan geometry stays attached
Multi-scan Bruker archives are split into typed datasets that keep their driven and fixed axes, anode, and wavelengths. Counts are stored exactly as measured.
Phase identification you can inspect
Every cataloged candidate is ranked with per-reflection detail, texture-redistributed intensities do not reject the right phase, and peaks no candidate explains are flagged instead of disappearing into a residual.
Size and strain with their caveats
Crystallite size, microstrain, and lattice strain from multiple reflections, reported with the instrument-broadening assumptions that decide whether they are quantitative.
Texture is not epitaxy
Lotgering F, Harris coefficients, and March–Dollase r measure out-of-plane orientation. Rocking curves and φ scans measure mosaic and in-plane registry, and Atlas never treats them as interchangeable.
Rocking curves and rotated domains
Two-component rocking-curve fits separate a coherent core from diffuse mosaic, and φ scans report the fraction of 60°-rotated domains without splitting peaks at the 0°/360° seam.
Simulate before you measure
Simulate a reference pattern with crystallite broadening and texture to choose a scan window, or check that two expected phases have separable lines before booking instrument time.
Atlas compared with legacy XRD software
Most labs already own capable XRD software. This is where Atlas adds to it, and where your existing tools are still the better choice.
| Capability | Matter42 AtlasCloud or private deployment | Instrument vendor softwaree.g. HighScore, DIFFRAC.EVA, SmartLab Studio | Desktop analysis toolse.g. JADE, GSAS-II, Match! |
|---|---|---|---|
| Phase search–match | Partly supported. Ranked matching against 11 cataloged film, substrate, and precursor phases. | Supported. Search–match against large reference databases. | Supported. Search–match against large reference databases. |
| Rietveld refinement | Not supported. Not offered. | Supported. Available, often as an add-on. | Supported. Core feature of dedicated codes. |
| Texture metrics (Lotgering, Harris, March–Dollase) | Supported. All three, computed and labeled by what they measure. | Partly supported. In some packages, or through refinement. | Partly supported. Through refinement or scripts. |
| Rocking-curve decomposition | Supported. Two-component fit with model selection; dislocation estimate labeled as screening. | Partly supported. In dedicated high-resolution modules. | Partly supported. Generic peak fitting. |
| φ scans and rotated-domain fraction | Supported. Periodic peak detection and twin fraction. | Partly supported. In dedicated epitaxy modules. | Not supported. Manual. |
| Checks for scan-geometry mistakes | Supported. Warns when, say, a φ scan is sent to a rocking-curve analysis. | Partly supported. Analyst’s responsibility. | Partly supported. Analyst’s responsibility. |
| File formats | Partly supported. Bruker .brml natively; XY and CSV exports. | Supported. Own formats plus common exchange formats. | Supported. Most common formats. |
| Results tied to samples and process history | Supported. Lattice, texture, rocking widths, and twin fractions are stored as structured outputs linked to the file, parameters, sample, and process run. | Partly supported. Project files on the workstation; sample context kept separately. | Partly supported. Saved project files; sample context kept by hand. |
| Instrument control and acquisition | Not supported. Not an acquisition tool. Keep your instrument software for this. | Supported. Core purpose. | Not supported. Not offered. |
- Supported
- Partly supported
- Not supported
Reflects typical, publicly documented workflows in each category as of September 2026. Capabilities vary by product, version, and add-on module. Product names are trademarks of their respective owners.
Where Atlas stops
A result is only useful if you know its limits. These are the current boundaries, stated in the product the same way.
- Atlas does not run Rietveld refinement, and phase identification covers a focused 11-phase catalog rather than an exhaustive database. Keep your current software for full structure refinement and unknown-phase searches.
- A Scherrer size is not treated as quantitative without an instrument standard.
- Epitaxy is never declared from a θ–2θ scan, and a c-axis expansion is reported without guessing the chemistry behind it.
- A Dunn–Koch dislocation density is labeled as a screening number, not a dislocation count.
Files Atlas reads
- Bruker DIFFRAC .brml, including multi-scan archives
- Two-column XY and CSV exports
Questions
- Does Atlas replace HighScore, DIFFRAC, or TOPAS?
- Not for structure refinement: Atlas does not run Rietveld refinement. It is built for the thin-film questions around it, such as texture, mosaic spread, in-plane registry, and run-to-run drift, and it keeps those results linked to each deposition run.
- Can I use files from a Rigaku or Malvern Panalytical diffractometer?
- Bruker .brml archives are parsed natively with their scan geometry. Data from other diffractometers can be loaded as two-column XY or CSV exports, with the scan geometry set explicitly.
- Which phase database does Atlas use?
- A focused catalog of 11 phases: the 2H TMDs (MoS₂, WS₂, WSe₂, MoSe₂), graphite, h-BN, common substrates (Si, quartz, sapphire), and the CVD precursor oxides MoO₃ and WO₃. Peaks no candidate explains are flagged as possible impurities. For unknown materials outside that set, use a full reference database.
Bring your XRD data
Send us a file from your own instrument. We’ll run it through Atlas and walk you through every number and caveat it reports.