Metadata-Version: 2.5
Name: hea-bench
Version: 2.5.4
Summary: An open, interpretable calculator of high-entropy-alloy and high-entropy-oxide thermodynamic and geometric descriptors plus the canonical empirical phase-prediction rules.
Project-URL: Homepage, https://dfieser.github.io/hea-bench/
Project-URL: Repository, https://github.com/dfieser/hea-bench
Project-URL: Issues, https://github.com/dfieser/hea-bench/issues
Project-URL: Paper, https://doi.org/10.3390/ma19143075
Project-URL: Archive, https://doi.org/10.5281/zenodo.20346287
Author-email: David Fieser <dfieser9@gmail.com>
License-Expression: MIT
License-File: LICENSE
Keywords: Miedema model,alloy design,high-entropy alloys,high-entropy oxides,materials informatics,phase-prediction rules,thermodynamic descriptors
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Provides-Extra: benchmark
Requires-Dist: scikit-learn~=1.7.2; extra == 'benchmark'
Provides-Extra: dev
Requires-Dist: pytest-cov>=4.0; extra == 'dev'
Requires-Dist: pytest>=7.0; extra == 'dev'
Requires-Dist: ruff~=0.15.0; extra == 'dev'
Provides-Extra: interop
Requires-Dist: heacalculator~=2.0; extra == 'interop'
Provides-Extra: mcp
Requires-Dist: mcp<2,>=1.9.4; extra == 'mcp'
Provides-Extra: properties
Requires-Dist: scikit-learn~=1.7.2; extra == 'properties'
Description-Content-Type: text/markdown

<picture>
  <source media="(prefers-color-scheme: dark)" srcset="https://raw.githubusercontent.com/dfieser/hea-bench/main/docs/assets/banner-dark.png">
  <img src="https://raw.githubusercontent.com/dfieser/hea-bench/main/docs/assets/banner-light.png" alt="HEA-Bench: the standard descriptors for high-entropy alloys and oxides, with the work shown.">
</picture>

# hea-bench

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

[![Paper](https://img.shields.io/badge/Materials-10.3390%2Fma19143075-2f7d3b)](https://doi.org/10.3390/ma19143075)
[![DOI](https://zenodo.org/badge/1246292321.svg)](https://doi.org/10.5281/zenodo.20346287)
[![PyPI](https://img.shields.io/pypi/v/hea-bench?color=8b3a2f)](https://pypi.org/project/hea-bench/)
[![Python](https://img.shields.io/pypi/pyversions/hea-bench)](https://pypi.org/project/hea-bench/)
[![CI](https://github.com/dfieser/hea-bench/actions/workflows/ci.yml/badge.svg)](https://github.com/dfieser/hea-bench/actions/workflows/ci.yml)
[![License: MIT](https://img.shields.io/badge/License-MIT-blue.svg)](./LICENSE)

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:** <https://dfieser.github.io/hea-bench/>. No install, it runs
entirely in your browser.

<picture>
  <source media="(prefers-color-scheme: dark)" srcset="https://raw.githubusercontent.com/dfieser/hea-bench/main/docs/assets/screenshot-calculator-dark.png">
  <img src="https://raw.githubusercontent.com/dfieser/hea-bench/main/docs/assets/screenshot-calculator-light.png" alt="The HEA-Bench browser calculator showing the equimolar Cantor alloy CoCrFeMnNi, with the composition on the left and the computed descriptors on the right.">
</picture>

<sup>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.</sup>

> **Using an AI coding agent to integrate this?** See
> [AGENTS.md](./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:

- **Core descriptors:** mixing entropy ΔS<sub>mix</sub>, atomic-size
  mismatch δ, mean melting temperature T<sub>m</sub>, Miedema mixing
  enthalpy ΔH<sub>mix</sub>, valence-electron concentration VEC,
  Yang–Zhang Ω, Pauling electronegativity mismatch Δχ, Mansoori excess
  entropy S<sub>E</sub>, ΔG<sub>ss</sub>, ΔG<sub>max</sub>, King Φ, Ye φ.
- **Phase-prediction rules:** Yeh entropy, Zhang δ, Guo–Liu VEC,
  Yang–Zhang Ω, King Φ, Ye φ.
- **Miedema formation enthalpies** (browser/desktop apps): compound /
  solid-solution / amorphous, decomposed into chemical, elastic,
  structural, and topological terms.
- **High-entropy oxides** (`hea_bench.oxides` + the apps' Oxides mode):
  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.

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.

## How a number gets made

No fitted model sits anywhere in this chain. Each descriptor is a
closed-form expression over curated tables, and the report carries the
literature source of every input alongside the value.

```mermaid
flowchart LR
    A["Composition<br/>CoCrFeMnNi"] --> B["Curated element tables<br/>55 elements, 1484 Miedema pairs"]
    B --> C["Closed-form descriptors<br/>ΔS, δ, VEC, ΔH, Ω, Φ, φ, Λ, γ, κ"]
    C --> D["Empirical phase rules<br/>Yeh, Zhang, Guo-Liu, Yang-Zhang, King, Ye"]
    C --> E["Report<br/>per-value provenance, content-hashed result ID"]
    D --> E
```

## Four ways to run it

| Surface | Where | Status |
|---|---|---|
| **Python library + CLI** | `pip install hea-bench` | done, tested |
| **Zero-install browser app** | <https://dfieser.github.io/hea-bench/> · `web/index.html` | done, Python-parity-tested |
| **Native desktop app** | a single portable `.exe`, [download (no install)](https://github.com/dfieser/hea-bench/releases/latest/download/HEA-Bench.exe) (Tauri wrapper of the same page) | done, built from the same parity-tested core |
| **MCP server for AI agents** | `pip install "hea-bench[mcp]"`, then `hea-bench-mcp` | done, seven tools over the same core |

The three surfaces share **one calculation core**. The browser/desktop
core (`web/hea-calculator-core.js`) is a pure-JS port of the Python
library, and `tests/test_web_parity.py` guarantees the two match on all
1484 binary pairs and the canonical multi-element fixtures, while
`tests/test_web_oxides_parity.py` does the same for the oxide module,
down to identical warning messages.

## Quick start (Python)

```bash
pip install hea-bench
```

```python
import hea_bench as hb

cantor = {"Co": 0.2, "Cr": 0.2, "Fe": 0.2, "Mn": 0.2, "Ni": 0.2}

hb.smix(cantor)               # 13.381 J/(mol·K)  = R · ln 5
hb.delta(cantor)              # 3.164 % atomic-size mismatch
hb.vec(cantor)                # 8.0 valence electrons
hb.mixing_enthalpy(cantor)    # -4.16 kJ/mol  (Miedema)
hb.omega(cantor)              # 5.79  (Yang–Zhang)
hb.delta_chi(cantor)          # 0.138 Pauling electronegativity mismatch
hb.s_excess(cantor)           # 0.318 J/(mol·K)  (Mansoori excess entropy)
hb.delta_g_max(cantor)        # -8.00 kJ/mol  (most-negative Miedema pair)
hb.phi_king(cantor)           # 3.533 (King 2016 proxy)
hb.phi_ye(cantor)             # 34.82 (Ye 2015 proxy)

# Apply the canonical rules
from hea_bench.rules import guo_vec, king_phi, yang_omega, ye_phi, zhang_delta
zhang_delta.predict(cantor)          # 'single-phase'
yang_omega.predict(cantor)           # 'single-phase'
guo_vec.predict(cantor)              # 'FCC'
king_phi.predict(cantor)             # 'solid_solution'
ye_phi.predict(cantor)               # 'solid_solution'
```

These Cantor-alloy values are pinned in the test suite as the canonical
sanity check. The rules are simple empirical surrogates, fast screens
rather than predictions, so treat their output accordingly.

### Descriptor backends (optional interop)

Descriptors can also be computed through a pluggable backend. The
default (`native`) is this package's own stdlib implementation; with
`pip install "hea-bench[interop]"` the same interface drives an
installed [HEACalculator](https://github.com/dogusariturk/HEACalculator)
(GPLv3, installed at the user's choice), so a workflow standardized on
its numbers can keep them while using everything downstream here:

```python
from hea_bench.descriptors.backend import get_backend
get_backend("heacalculator").compute(cantor)   # same names, their reference data
```

```bash
hea-bench describe Al0.3CoCrFeNi --backend native
```

The two backends vendor different reference data (radius conventions
differ most), so same-named values legitimately differ; the measured,
per-descriptor comparison lives in
[docs/backend-agreement.md](docs/backend-agreement.md). Quantities
whose implementations differ structurally are deliberately not mapped
onto each other, and the benchmark's published baselines use the
native backend unchanged.

## Quick start (oxides)

```python
from hea_bench import oxides

# Rost 2015 "J14" entropy-stabilized rock salt
j14 = oxides.describe_rock_salt({"Mg": 1, "Co": 1, "Ni": 1, "Cu": 1, "Zn": 1})
j14["descriptors"]["s_config"]       # 13.382 J/(mol·K) = R·ln 5
j14["oxidation_states"]              # all 2+ by charge balance

# Jiang 2018 single-phase high-entropy perovskite
pvk = oxides.describe_perovskite({"Sr": 1}, {"Zr": 1, "Sn": 1, "Ti": 1, "Hf": 1, "Mn": 1})
pvk["descriptors"]["goldschmidt_t"]  # 0.979, inside the 0.92–1.04 window
pvk["verdicts"]["bartel"]            # 'perovskite' (τ = 3.72 < 4.18)
```

Each `describe_*` report carries the solved oxidation states, the
Shannon radii actually used, every descriptor, the formability
verdicts with their windows, and any warnings. See
[`examples/02_oxides_walkthrough.py`](./examples/02_oxides_walkthrough.py)
for the full tour, including the fluorite and pyrochlore screens and
oxidation-state overrides.

## Quick start (ceramics, experimental)

`hea_bench.ceramics` extends the calculator to rock-salt carbides and
nitrides and AlB2-type diborides, composition-only and honest about
what that buys:

```python
from hea_bench import ceramics

hec = ceramics.describe_rock_salt_carbide({"Ti": 1, "Zr": 1, "Hf": 1, "Nb": 1, "Ta": 1})
hec["vec_per_formula_unit"]        # 8.4, with annotated literature reference points
hec["entropy"]                     # all normalization conventions, labelled
```

Reports carry the metal-sublattice entropy in every published
normalization convention (papers switch between them without warning),
VEC with annotated reference points rather than a verdict (the
literature marks points, not one window), and explicit notes on what
is deferred: the size-mismatch descriptor (the field computes it from
DFT binary-cell bond lengths, and adopting a cited table is real
curation work), and entropy-forming-ability or DEED, which are
DFT-ensemble quantities this package cannot and does not claim to
reproduce. Background, citations, and a license audit of candidate
ceramics datasets: [docs/ceramics.md](docs/ceramics.md).

## Quick start (AI agents, MCP)

LLM agents hallucinate descriptor values; this server grounds them.
`hea_bench.mcp_server` exposes the whole workflow over the
[Model Context Protocol](https://modelcontextprotocol.io/) as thirteen
deterministic tools: the original calculator seven
(`parse_composition`, batch `alloy_descriptors` and `alloy_rules`,
`omega_sensitivity`, `oxide_report`, `element_coverage`, `about`) plus
the capability layers (`corpus_query` and `corpus_describe` over the
provenance-tracked experimental corpus, `predict_properties` with
intervals and domain flags at the top level of every payload,
`check_applicability` for the novelty components, `design_search` with
hard caps on palette, step, and candidate count, and
`campaign_suggest` operating on a campaign file the user supplies).
Every response carries units or uncertainty fields, citation keys
where a parametrization is involved, and the library version, so an
agent's reasoning trace contains auditable receipts rather than bare
floats; `about()` reports which capabilities are available in the
running environment, and missing optional extras come back as a clear
message naming the exact install.

```bash
pip install "hea-bench[mcp]"
```

Register it with any MCP client (Claude Desktop, Cursor, ...), for
example in `claude_desktop_config.json`:

```json
{ "mcpServers": { "hea-bench": { "command": "hea-bench-mcp" } } }
```

The `omega_sensitivity` tool is worth singling out: it reports the
per-pair Miedema contributions and how far Ω moves when the dominant
element's pair enthalpies are shifted within the spread of published
compilations, so an agent can ask not just for a number but for how
much to trust it.

## Quick start (browser, no install)

A self-contained HTML calculator computes every descriptor, applies all
six rules, runs the Miedema decompositions, and covers the oxide mode,
entirely client-side. Two equivalent paths:

- Open the hosted site: **<https://dfieser.github.io/hea-bench/>**. The
  page is the calculator.
- Or clone the repo and open `web/index.html`. No install, no
  terminal, no server.

The calculator ships its own documentation: a **Theory** view deriving
every alloy and oxide formula with citations, a grouped, filterable
**Equations** reference, and a grouped **References** bibliography.
Deep links open a view directly (`index.html#theory`,
`#equations`, `#refs`). The parity-critical math lives in
`web/hea-calculator-core.js` and is regression-checked against Python
by the two parity test suites.

## Paired evaluation: the phase-prediction benchmark (experimental)

Published HEA phase-prediction accuracies are mostly measured with
random train/test splits over corpora full of stoichiometric series, so
models are tested on close variants of alloys they trained on. That
largely measures interpolation within known systems.
`hea_bench.benchmark` ships frozen, family-grouped and random paired
splits over a consolidated experimental corpus (~7,700 alloys) and an
evaluator that reports both **side by side**:

```python
from hea_bench.benchmark import evaluate, load_benchmark
print(evaluate(my_model, load_benchmark(task="phase4")).table())
```

A stock random forest over this package's own descriptors scores 0.941
balanced accuracy under the random split and 0.734 under the grouped
one. Neither number is wrong; they answer different questions (new
stoichiometries of known systems versus unseen element systems), and
the gap between them quantifies how much of the random-split score
comes from testing on close relatives of training alloys. For this
interpolation-versus-extrapolation reading of grouped evaluation, see
Li et al., *Commun. Mater.* **6**:9 (2025),
[doi:10.1038/s43246-024-00731-w](https://doi.org/10.1038/s43246-024-00731-w).
Baselines, split digests, and full provenance:
[`docs/benchmark-baselines.md`](./docs/benchmark-baselines.md).

This surface currently works from a repository checkout only: the
corpus's largest source dataset declares no license, so the corpus is
rebuilt locally from a fetch script and pinned hashes rather than
redistributed (see [`data/raw/README.md`](./data/raw/README.md)).

## The corpus as a standalone product

The consolidated experimental corpus behind the benchmark is also
addressable directly, with no task or split machinery involved:

```python
from hea_bench.corpus import load_corpus

corpus = load_corpus()                # v0.1.0, every row, full provenance
corpus.describe()                     # counts, families, agreement rate
al_bcc = corpus.query(contains=["Al"], phase="BCC", descriptor_ready=True)
al_bcc.rows[0].raw_labels             # each source's verbatim reported phase
al_bcc.to_csv("al-bcc.csv")
```

Every row carries per-source canonical and verbatim labels, Borg's
processing route and primary-literature DOI where available, and
upstream record identifiers, so a label can be audited without leaving
the package. Provenance chains, per-source license status,
harmonization rules, and known limitations are documented in the
[corpus card](docs/corpus-card.md). The corpus data is still built
locally from the recipe above, for the same licensing reason.

## Uncertainty and domain of applicability

`hea_bench.uncertainty` is the trust layer for anything fitted on the
corpus. Split conformal prediction wraps any sklearn-style model with
sets or intervals carrying a distribution-free finite-sample coverage
guarantee, and a domain-of-applicability model says whether that
guarantee's exchangeability assumption plausibly holds for your query:

```python
from hea_bench.corpus import load_corpus
from hea_bench.uncertainty import ConformalClassifier, fit_domain

domain = fit_domain(load_corpus())
domain.novelty({"Hf": 0.2, "Nb": 0.2, "Ta": 0.2, "Ti": 0.2, "Zr": 0.2})
# {'element_set_seen': True, 'family_count': ..., 'nearest_family_distance': 0.0,
#  'descriptor_distance': ..., 'element_coverage': True, 'in_domain': True, ...}
```

The novelty output is several deliberately orthogonal signals plus one
conservative `in_domain` flag, because the signals fail differently and
a single scalar invites misreading. Empirical coverage of the conformal
sets on the frozen grouped folds, in and out of domain, is measured in
[docs/uncertainty-coverage.md](docs/uncertainty-coverage.md). The
measured pattern is worth internalizing: in this corpus the flagged
out-of-domain queries are almost entirely far-from-HEA binaries the
model handles confidently, while the residual risk concentrates in
unseen families that look descriptor-close to the training data, so
read the flag together with the set size rather than either alone.
These tools describe this package's confidence about your composition
on this corpus, nothing else.

## Property predictions, in explicit tiers

`hea_bench.properties` predicts what experimentalists ask about first,
with the data quality stated in the API rather than implied:

```python
from hea_bench.properties import predict_property

predict_property({"Al": 0.2, "Co": 0.2, "Cr": 0.2, "Fe": 0.2, "Ni": 0.2}, "hardness")
# PropertyPrediction(prop='hardness', value=..., unit='HV',
#                    interval=(low, high), alpha=0.1, tier='B',
#                    in_domain=True, n_training=..., ...)
```

Tier A (`density`, `melting_temperature`, and an explicitly indicative
`cost_per_kg` over a date-stamped, per-element-sourced price table) is
closed-form arithmetic over cited tables, validated where experiment
exists ([docs/property-tier-a.md](docs/property-tier-a.md)).
Tier B (`hardness`, behind `pip install "hea-bench[properties]"`) is a
seeded random forest over this package's descriptors wrapped in a
family-grouped conformal interval and a domain flag; its held-out
error, interval calibration, and the decisions that error does and
does not support are stated in
[docs/property-hardness.md](docs/property-hardness.md). Intervals are
wide because the public data is small and heterogeneous; that is the
honest outcome, shown rather than hidden. Properties whose public data
cannot support a defensible held-out error (yield strength across
uncontrolled test temperatures, ductility, corrosion) are deliberately
not shipped, and the model card says why.

## Constrained composition search

`hea_bench.design.search` answers "what should I make" as a screening
aid: a deterministic composition lattice over your palette, filtered by
rule, property, composition, and domain constraints, returning a Pareto
front where every candidate carries its full receipt:

```python
from hea_bench.design import Maximize, Minimize, PropertyConstraint, search

result = search(
    elements=["Al", "Co", "Cr", "Fe", "Ni"],
    n_elements=(4, 5),
    constraints=(PropertyConstraint("density", max=8.0),),
    objectives=(Maximize("hardness"), Minimize("cost_per_kg")),
    step=0.05,
)
result.candidates[0].properties["hardness"].interval   # every number has one
```

The domain constraint is on by default (optimizers exploit model error
hardest where data runs out; opting out is explicit), and
`optimize_bound="lower"` ranks fitted objectives by the conservative
end of their intervals. The search is exhaustive within a hard budget
and refuses loudly rather than sampling silently, so a result is
reproducible by construction. Where measured alloys land relative to a
recovered front is studied honestly in
[docs/design-recovery.md](docs/design-recovery.md); the front is a
prioritization aid, not a set of answers.

## Active-learning campaigns (bring your own measurements)

`hea_bench.design.campaign.Campaign` runs the loop that creates repeat
usage: observe your own measurements, get a ranked next batch, keep
everything in a plain JSON file on your disk (no accounts, no server,
no telemetry):

```python
from hea_bench.design.campaign import Campaign

campaign = Campaign("hardness", ["Al", "Co", "Cr", "Fe", "Ni"])
campaign.observe({"Al": 0.1, "Co": 0.25, "Cr": 0.2, "Fe": 0.25, "Ni": 0.2}, 430.0)
campaign.suggest(n=5)     # each Suggestion prints its interval and domain flag
campaign.save("my-campaign.json")
```

The surrogate is a seeded random-forest ensemble whose uncertainty is
tree disagreement (a model-disagreement band, deliberately not sold as
a coverage guarantee), acquisition is expected improvement or UCB with
batched picks via the believer heuristic, and hardness campaigns warm
start from the Borg records inside your palette so the loop is useful
before your tenth sample. Below 10 informative rows it refuses rather
than pretending. A year-ordered replay of the loop on the
Al-Co-Cr-Fe-Ni hardness record is reported honestly in
[docs/campaign-replay.md](docs/campaign-replay.md).

## A note on Ω near ΔH<sub>mix</sub> ≈ 0

`Ω = Tm·ΔSmix / |ΔHmix|` diverges as ΔH<sub>mix</sub> → 0, so for
near-ideal alloys (|ΔH<sub>mix</sub>| ≲ 1–2 kJ/mol) the Ω *magnitude* is
extremely sensitive to the choice of Miedema pair table (sources
disagree most on Mn). The phase verdict (Ω ≫ 1.1) stays robust even when
the number does not, so read Ω qualitatively in that regime.

## Project layout

```
hea-bench/
├── src/hea_bench/
│   ├── descriptors/     ΔS_mix, δ, VEC, T_m, ΔH_mix, Ω, S_E, φ + data tables
│   ├── rules/           the six empirical phase-prediction rules
│   ├── oxides/          HEO module: families, oxidation-state solver,
│   │                    Shannon radii (94 elements, vendored from pymatgen)
│   ├── benchmark/       frozen family-grouped + random paired splits and evaluation
│   │                    (repo-only; corpus is built locally, see data/raw/)
│   ├── composition.py   formula parser, normalizer
│   ├── constants.py     R = 8.314
│   └── cli.py           command-line entry point
├── tests/               unit tests + BOTH Python↔JS parity suites
├── web/                 landing page + self-contained calculator (+ MathJax)
├── src-tauri/           native desktop wrapper (Rust/Tauri)
├── examples/            Cantor-alloy and oxides walkthroughs (.py + .ipynb)
└── pyproject.toml
```

## Development

```bash
git clone https://github.com/dfieser/hea-bench
cd hea-bench
pip install -e ".[dev]"
python -m pytest tests/ -q          # includes the Python↔JS parity test (needs Node)
```

The HTML calculator (`web/index.html` over
`web/hea-calculator-core.js`) is an independent JavaScript
implementation of the same descriptors and rules. When you modify the
Python descriptor code, update the JS core to match and re-run
`tests/test_web_parity.py` and `tests/test_web_oxides_parity.py` so the
surfaces don't drift. The element data tables inside the JS core are
generated from the Python library by `tests/data/_sync_js_tables.py`
and `tests/data/_sync_js_oxide_tables.py`. Regenerate them, never
hand-edit them.

## License

[MIT](./LICENSE). The vendored
[matminer Miedema data files](./src/hea_bench/descriptors/data/) remain
under their upstream BSD-3-Clause license, preserved at
[`descriptors/data/LICENSE.matminer.txt`](./src/hea_bench/descriptors/data/LICENSE.matminer.txt).

## Contributing and support

Contributions and bug reports are welcome. See
[CONTRIBUTING.md](./CONTRIBUTING.md) for development setup and the
testing convention.

Report a bug or request a feature in the
[issue tracker](https://github.com/dfieser/hea-bench/issues). Ask a
question or float an idea in
[Discussions](https://github.com/dfieser/hea-bench/discussions), where
the Q&A category is the right place for how a descriptor is defined,
which rule applies to a composition, or why two sources disagree.
Answers there stay findable for the next person with the same question.
For direct contact, email the maintainer at `davjfies@gmail.com`.
Participation is governed by the [Code of Conduct](./CODE_OF_CONDUCT.md).

## Acknowledgements

**Yen-Ming Horng** ([@infinitus01](https://github.com/infinitus01)),
Independent Researcher, Taiwan. External reproducibility and
documentation review. Reported the `delta_g_max` documentation contract
mismatch corrected in v2.1.4.

External reviews of this kind cover reproducibility and
documentation-to-implementation consistency. They are not a validation
or endorsement of the underlying scientific conclusions.

## Citation

If you use hea-bench in your work, please cite the paper that
describes it:

> Fieser, D.; Dewanjee, U.; Hu, A. HEA-Bench: An AI-Agent-Optimized
> Calculator of High-Entropy Alloy and Oxide Descriptors and
> Phase-Prediction Rules. *Materials* **2026**, *19*, 3075.
> <https://doi.org/10.3390/ma19143075>

```bibtex
@article{ma19143075,
  author         = {Fieser, David and Dewanjee, Unmanaa and Hu, Anming},
  title          = {{HEA-Bench}: An {AI}-Agent-Optimized Calculator of High-Entropy Alloy and Oxide Descriptors and Phase-Prediction Rules},
  journal        = {Materials},
  volume         = {19},
  year           = {2026},
  number         = {14},
  article-number = {3075},
  issn           = {1996-1944},
  doi            = {10.3390/ma19143075},
  url            = {https://www.mdpi.com/1996-1944/19/14/3075},
}
```

Machine-readable metadata, including this preferred citation, is in
[`CITATION.cff`](./CITATION.cff) (GitHub's "Cite this repository"
button uses it). To reference the exact software version you used,
additionally cite the Zenodo archive: the concept DOI
[10.5281/zenodo.20346287](https://doi.org/10.5281/zenodo.20346287)
always resolves to the latest version.

When citing hea-bench, please also cite the primary sources for the
parametrizations it implements: de Boer et al. 1988 for the Miedema
model, the rule papers (Yeh 2004, Zhang 2008, Guo–Liu 2011, Yang–Zhang
2012, King 2016, Ye 2015), the oxide primaries (Shannon 1976,
Goldschmidt 1926, Bartel 2019, Spiridigliozzi 2021, Subramanian 1983),
matminer for the vendored pair table, and pymatgen for the
Shannon-radius digitization. The full grouped bibliography is in the
calculator's References view.

## Disclaimer

Descriptor values and rule predictions reported by hea-bench are
**empirical estimates** for research and informational purposes only.
The rules and descriptors are semi-empirical surrogates with known
limitations. No warranty is made as to accuracy, completeness, fitness
for any particular purpose, or suitability for material qualification.
Do not use these outputs as the sole basis for engineering design or
material qualification without independent verification by validated
thermodynamic methods (e.g. CALPHAD or DFT).

Software is provided **"as is"** under the [MIT License](LICENSE).
Vendored Miedema elemental parameters from
[matminer](https://github.com/hackingmaterials/matminer) remain under
their upstream BSD-3-Clause license; see
[`src/hea_bench/descriptors/data/LICENSE.matminer.txt`](./src/hea_bench/descriptors/data/LICENSE.matminer.txt).
