Pauling Rules
What This Tool Does
Run Pauling-style formula checks and tolerant CIF structure-risk screening for candidate inorganic materials.
Typical Inputs
- Formula list in the text box.
- Optional CSV/TXT file using formulas in the first column or line-delimited formulas.
- Optional CIF files, ZIP archives, TAR archives, TAR.GZ, or TGZ archives.
- Screening mode: Auto, Formula only, Structure tolerant, Structure strict, or Diagnostic report.
Method
Formula mode applies the existing MToolbox charge/electronegativity plausibility screen.
CIF modes parse structures with pymatgen, extract formulas, infer oxidation states with pymatgen, identify local coordination using CrystalNN, and report coordination-polyhedra diagnostics inspired by Pauling rules:
- coordination-aware radius-ratio plausibility warnings
- electrostatic valence balance at anion sites
- high-valence polyhedra sharing warnings
- coordination consistency for like cations
Structure tolerant is the default for uploaded CIFs. Formula/electronegativity failures and radius-ratio mismatches become warnings, while severe structure-analysis failures remain high-risk. Structure strict requires formula and structure checks with no warnings. Diagnostic report keeps parsed CIFs in the output ZIP and reports risk labels.
Output
- Downloadable
pauling-rules-results.csv. - Download screening results ZIP containing CIFs that pass the selected mode.
- Risk labels:
pass,warning,high_risk, orunresolved. - Formula pass/fail, polyhedra pass/fail, overall pass/fail.
- Coordination summary, inferred oxidation states, warnings, and violations for CIF inputs.
Limitations
This is a screening and diagnostic tool, not full crystallographic validation. CrystalNN neighbor assignments, inferred oxidation states, disorder, partial occupancies, molecular crystals, metallic bonding, covalent compounds, and unusual coordination chemistry can affect results. Tolerant mode is designed to reduce false negatives for real CIFs. Strict mode may reject unusual but real compounds.