A browser-based analysis tool for USPEX crystal structure prediction outputs. Supports 3D bulk, 2D structure search, and variable/fixed-composition calculations. Now compatible with both USPEX 10.5/10.6 and USPEX 25 — the tool auto-detects your data format and adapts file requirements accordingly. 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/
This tool is listed on the official USPEX Tools & Utilities page.
- Data Table — Sortable, searchable table with all structure properties merged from multiple files
- Convex Hull — Interactive 2D convex hull (tie-line projection) and 3D ternary phase diagram (full convex hull with mesh3d surface, wireframe, and rotation), plus fitness slider with numerical input for precision filtering
- 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
Upload & Load
Data Table
Convex Hull
Hull Workshop
Pareto Front
Explorer
Filter
HV Tracker
The tool auto-detects whether your data comes from USPEX 10.5 (legacy format) or USPEX 25 and adapts file requirements accordingly.
| File | Description |
|---|---|
Individuals |
All predicted structures, including generation, composition, enthalpy/fitness, and fingerprint information |
origin |
Parent-child genealogy and variation history of structures |
Parameters.txt |
Element information and run metadata |
gatheredPOSCARS |
Relaxed crystal structures in POSCAR format |
| File | Description |
|---|---|
Individuals |
All predicted structures with USPEX25 column schema (generation number num_atoms_all energy ...) |
gatheredPOSCARS |
Relaxed crystal structures in POSCAR format (number=ID markers) |
| 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.