A browser-based analysis tool for USPEX crystal structure prediction outputs. Supports 3D bulk, 2D structure search, and variable/fixed-composition calculations. Upload your USPEX output files and interactively explore, visualize, filter, and export your results — all without installing anything.
Live Demo: https://chen121760.github.io/USPEX-Analyzer/
- Data Table — Sortable, searchable table with all structure properties merged from multiple files
- Convex Hull — Interactive 2D/3D convex hull visualization with hover details
- Hull Workshop — Merge multi-group data into a unified convex hull; add fixed-composition calculations to refine the hull or compute hull energies for all structures against a combined reference. Supports importing from current project, saved projects (multi-select), and JSON files. Manually add a structure (composition + enthalpy) to instantly test whether it expands (lowers) the convex hull — if it does, the chart shows the new hull as a solid line and the previous hull as a dashed line; all internal structures' fitness values are recalculated against the expanded hull. Ideal for exploring "what-if" candidate phases or incorporating known compounds from literature
- Pareto Front — Multi-objective Pareto front visualization (auto-detected)
- Explorer — Universal scatter plot with color mapping, dual-range slider filter, autoplay, and GIF export
- HV Tracker — On-the-fly Pareto front computation on any two axes with hypervolume-vs-generation convergence tracking
- Genealogy — View the parent and offspring relationships of any structure
- Tags — Label structures as Candidate / To Verify / Excluded / custom tags
- Filter & Export — Query builder with AND/OR conditions, export as .zip / seeds / .csv
- Export Data — Every chart has a one-click Export Data button that downloads the currently visible data as an Origin-compatible CSV, respecting all active filters
- Project Save/Load — Save all data + annotations as .json, reload anytime
- Times New Roman typography for all Latin text and numbers across the UI and charts
- Page Guide — Right-side guide drawer with feature overview and background knowledge for key pages; guide state is project-wide and remembered across pages
For best results, please upload the core USPEX output files for every calculation:
| File | Description | Requirement |
|---|---|---|
Individuals |
All predicted structures, including generation, composition, enthalpy/fitness, and fingerprint information | Required for all calculations |
origin |
Parent-child genealogy and variation history of structures | Required for all calculations |
Parameters.txt |
Element information and run metadata | Required for all calculations |
gatheredPOSCARS |
Relaxed crystal structures in POSCAR format | Required for all calculations |
Additional files are useful for specific USPEX workflows:
| File | Description | When to upload |
|---|---|---|
extended_convex_hull |
Convex hull data for variable-composition calculations | Upload for variable-composition searches |
Pareto_ranking |
Ranking results for multi-objective optimization | Upload for multi-objective runs |
MLProperties |
ML-predicted properties from elastic-modulus machine-learning models | Upload for optType 1201–1207 |
- If the run is a variable-composition calculation, also upload
extended_convex_hull. - If the run is a multi-objective optimization, also upload
Pareto_ranking. - If the run uses the elastic-modulus machine-learning model (
optType 1201–1207), you may also uploadMLProperties.