Synthesizability Prediction

What This Tool Does

Rank formula or CIF candidates by composition-based or structure-aware synthesizability scoring.

Algorithms

• Auto: formula text and CSV/TXT uploads use the composition model; CIF files and ZIP archives use the structure-aware ranker.
• Composition CGNF: runs the Synthesizability-stoi-CGNF positive-unlabeled learning model for formulas.
• Structure CIF ranker: parses uploaded CIFs with pymatgen and scores chemistry, charge balance, bond feasibility, coordination preference, polyhedron connectivity, and distortion.

The Bagged models selector applies only to the Composition CGNF model. It is hidden in Structure CIF mode because structure ranking does not use the CGNF ensemble size.

Structure Mode Inputs

Upload one or more .cif files, or a .zip archive containing CIF files.

Structure mode accepts up to 1000 CIF files per run. Uploaded CIF payloads are cleared from the saved job record after a successful run; the generated CSV and HTML report remain downloadable.

Use Minimum structure score to turn the structure ranker into a screening tool. The threshold is applied to score_total on the 0-100 structure ranking scale. The default is 0, which includes every ranked CIF in the screening ZIP.

Structure Mode Outputs

• Ranked CIF table.
• Total score and high/medium/low classification.
• Formula, space group, anion, cation set, atom count, and volume per atom.
• Score breakdown: anion chemistry, cation chemistry, charge balance, bond feasibility, coordination preference, connectivity, and distortion.
• Flags for toxic or radioactive elements.
• Downloadable structure-synthesizability-ranking.csv.
• Downloadable/inline structure-synthesizability-report.html.
• Downloadable structure-synthesizability-passing-cifs.zip containing CIFs with score_total greater than or equal to the selected minimum score.

Limitations

The structure-aware ranker is heuristic. It is useful for triaging inorganic crystal candidates, but it does not prove phase stability, phase purity, kinetic accessibility, or a synthesis route. Validate promising candidates with phase diagrams, relaxation, literature, and experiment.