HEA-Bench MCP server

hea-bench

<!-- mcp-name: io.github.dfieser/hea-bench -->

Open, interpretable tools for computing the standard high-entropy-alloy (HEA) and high-entropy-oxide (HEO) thermodynamic and geometric descriptors and the classic empirical phase-prediction rules, from any composition, with no fitted model and no black box. Every number is a transparent closed-form expression over a curated element-property table, validated against the primary literature.

Try it now: . No install, it runs entirely in your browser.

The equimolar Cantor alloy CoCrFeMnNi, as the browser app reports it. The Python library, the desktop app and this page print the same digits, and a parity suite keeps it that way.

Using an AI coding agent to integrate this? See

AGENTS.md for a machine-oriented guide to the API,

exact return types and units, the fastest path to each task, and the

mistakes to avoid.

What it computes

For any composition it reports:

mismatch δ, mean melting temperature Tm, Miedema mixing enthalpy ΔHmix, valence-electron concentration VEC, Yang–Zhang Ω, Pauling electronegativity mismatch Δχ, Mansoori excess entropy SE, ΔGss, ΔGmax, King Φ, Ye φ.

• Core descriptors: mixing entropy ΔSmix, atomic-size

Yang–Zhang Ω, King Φ, Ye φ.

• Phase-prediction rules: Yeh entropy, Zhang δ, Guo–Liu VEC,

solid-solution / amorphous, decomposed into chemical, elastic, structural, and topological terms.

• Miedema formation enthalpies (browser/desktop apps): compound /

rock-salt, perovskite, fluorite, and pyrochlore formability descriptors over Shannon ionic radii with automatic charge-balance oxidation-state assignment: per-sublattice configurational entropy, cation size disorder, Goldschmidt t / octahedral μ / Bartel τ, the fluorite radius-dispersion rule, and the pyrochlore radius-ratio window.

• High-entropy oxides (hea_bench.oxides + the apps' Oxides mode):

Element coverage: 55 elements for alloys (Ag Al Au Be Bi Ca Ce Co Cr Cu Dy Er Fe Ga Gd Ge Hf Ho In Ir La Li Lu Mg Mn Mo Nb Nd Ni Os Pb Pd Pr Pt Re Rh Ru Sb Sc Si Sm Sn Sr Ta Tb Th Ti Tm U V W Y Yb Zn Zr, covering the full experimentally active rare-earth HEA palette plus the nuclear, solder, and HE-BMG corners); the Miedema pair table covers 75 (1484 of our 1485 pairs; the lone Th-U gap is reported, never zeroed); the oxide module's Shannon table covers 94.

Shortened. The full README is on GitHub.