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 were generated by the precursor implementation and are retained with the exact configuration, revision, diagnostics, and file checksums in the manifest. They have not all been recomputed with the current Otter revision. Set the script switch described below to perform that recomputation.

The 27 pair/state comparisons have a median RMSE of 0.00729. The largest RMSE is 0.02176 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

The standalone gallery source is Starrett et al. CH1.36 mixture pair distributions. Its input block contains

USE_PRECOMPUTED_DATA = True

True verifies the checksums and plots the bundled arrays. False constructs and solves all nine Otter workflows, saves the new results under benchmarks/outputs/starrett_et_al_2014_mixtures_fig3/gallery_recomputed, and plots them. The full orbital-mixture calculation is opt-in because it is substantially more expensive than loading the archived arrays.

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.