Resolve the overlap
Soft, responsibility-weighted decomposition separates contributions across severe peak overlap and mixed phases.
Physics-native XRD intelligence
Make every
diffraction pattern actionable.
PyWPEM is the whole-pattern refinement platform that turns overlapping X-ray diffraction signals into clear, physically admissible insight—ready for the next decision.
Bragg-consistent by design AI-ready workflow Open scientific software
Whole-patternnot peak-by-peak
Physics + AIone refinement loop
WPEM Whole-pattern expectation maximization•XRD simulation•Quantitative analysis•Structure refinement•Amorphous phases
A new refinement paradigm
Complex patterns.
Decisive answers.
Conventional fitting struggles when peaks overlap, phases mix, and intensities become non-identifiable. PyWPEM replaces fragile profile matching with a physics-constrained probabilistic view of the entire pattern.
The result is a stable, continuous, component-resolved intensity representation that preserves crystallographic rigor while meeting the speed and scale of AI-enabled materials research.
One platform. Clearer materials intelligence.
Built for the conditions where analysis matters most.
A modular scientific toolkit for moving from raw diffraction data to trustworthy structural decisions.
Stay physically grounded
Bragg-law consistency is embedded in the optimization itself—not added after the fact.
Move with confidence
Deliver refinement-ready outputs for phase fractions, lattice evolution, structure screening, and more.
From signal to structure
A connected workflow for modern diffraction science.
Bring your pattern
Start with experimental XRD data, candidate phases, and the context of your material system.
Map the physics
Build a whole-pattern probabilistic mixture under Bragg-consistent constraints.
Separate with WPEM
Use batch expectation-maximization to resolve overlapping component intensities.
Refine and learn
Export stable inputs for quantitative refinement, AI hypothesis testing, and reporting.
Validated in the real world
One method. Many difficult materials problems.
Operando XRD
See change while it happens.
Track lattice evolution through electrochemical cycling with a stable time-series refinement workflow.
Disordered solids
Screen the structure space.
Evaluate candidate occupations and extract signal from complex material systems with less ambiguity.
Across the full spectrum
From reference standards to archaeological samples.
PyWPEM has been validated across multiphase mixtures, semicrystalline polymers, operando experiments, disordered oxides, and heavily overlapped synchrotron data.
6+scientific application regimes
Opencode, cases & workflows
AIready by architecture
Explore the ecosystem
Everything you need to go further.
PyWPEM is open for exploration
Refine what matters.
Discover what’s next.
Explore the documentation, reproduce the research, and bring a more rigorous refinement workflow into your materials program.