Materials & Crystals overview
Predict crystal polymorphs, search the opXRD database, and refine or simulate powder XRD patterns to tell solid forms apart.
Solid-form and materials work: predict crystal polymorphs and simulate the diffraction patterns that identify them. Polymorph and formulation risk can sink an otherwise good molecule, so this is late-stage developability, not discovery.
Availability
These tools are metered by credits and gated by your plan — plans set your monthly credits, available model families, and which modal-app tools you can run. See Plans & tiers.
What you can achieve here
- Predict crystal polymorphs
- Simulate powder XRD patterns
- Identify and compare solid forms
For which tool fits each, see What you can achieve.
Tools in this section
| Tool | What it does |
|---|---|
| OpXRD | Search and analyze X-ray powder diffraction patterns from the opXRD database. |
| XTalNet | Predict candidate crystal structures from SMILES or a PXRD pattern, then screen polymorphs and co-crystals — a GPU job returning CIFs plus energies. |
| PyWPEM | GPU-powered X-ray diffraction refinement, simulation, and spectroscopy analysis. |
Read next
What you can achieve
The outcomes these tools deliver — and which to pick when several do the same thing.
Which tool?
Match a scientific goal to a tool across every domain.
Concept clusters
How tools, jobs, and results fit together.
Workflows
Guided pipelines and copy-and-adapt prompt recipes for common goals.
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