Starrett et al. 2014 mixture Figure 3

This benchmark compares the C–C, C–H, and H–H pair distributions of \(\mathrm{CH}_{1.36}\) with the solid IS-QM curves in Figure 3 of Starrett et al. [2014]. It covers \(\rho=2.94,5,15\ {\rm g\,cm^{-3}}\) and \(T=20,50,100\ {\rm kK}\).

The open markers are independent digitizations of the published curves. The bundled continuous curves are the September 2026 Otter recalculation of all nine states, with configuration, producing-source provenance, diagnostics, and file checksums recorded in the manifest.

The 27 pair/state comparisons have a median RMSE of 0.00722. The largest RMSE is 0.02181 for H–H at \(2.94\ {\rm g\,cm^{-3}}\) and 50 kK. The plotting script recomputes these metrics from the archived arrays.

Method

The stored calculation uses the ion-sphere average-atom/pseudoatom method of Starrett and Saumon [2014], the multicomponent QOZ/HNC equations of Starrett et al. [2014], finite-temperature Lindhard response, and the finite-temperature jellium LFC of Chabrier [1990]. The manifest is authoritative for all numerical and model settings.

Reproduce the comparison

Run the downloadable source from Starrett et al. CH1.36 mixture pair distributions:

poetry run python benchmarks/examples/plot_starrett_et_al_2014_mixtures_fig3.py

The default calculates the electronic and ionic states, writes local results under benchmarks/outputs, and exports PNG and PDF figures. No precomputed Otter NPZ is needed. Literature reference data remain separate inputs.

Data provenance

Digitized publication curves are stored under benchmarks/reference_data/starrett_et_al_2014_mixtures_fig3. Numerical calculation results and diagnostics are stored separately under benchmarks/baselines/starrett_et_al_2014_mixtures_fig3. The digitizations are derived from the cited article and are not covered by Otter’s BSD software license; the manifest records attribution, checksums, and license status NOASSERTION.