Scientific benchmarks

This page is the complete benchmark catalogue. Each card opens a runnable benchmark report containing its physical state, model choices, provenance, quantitative diagnostics, and downloadable Python source. Running that source calculates from physical inputs, including MD where shown; no bundled Otter NPZ is required. Documentation builds use recorded figures and terminal output and do not launch expensive calculations.

For the 0.4.1 recalculation and its numerical limits, see Otter 0.4.1 numerical validation.

The categories below are only a reading aid. Every benchmark appears exactly once, and the left navigation links directly to the individual reports rather than passing through separate detailed and gallery index levels.

Electronic structure and ionization

Bethkenhagen et al. carbon-ionization benchmark

Bethkenhagen et al. carbon-ionization comparison

Bethkenhagen 2020 carbon ionization
Starrett and Saumon electronic levels and ionization benchmark

Starrett–Saumon electronic levels and ionization

Starrett--Saumon electronic levels and ionization
Döppner et al. beryllium ionization benchmark

Beryllium ionization: Döppner et al. (2023)

Döppner 2023 Be ionization

Equilibrium ion structure

These reports compare \(g_{ab}(r)\) or \(S_{ab}(k)\) at \(T_e=T_i\) with published or attributed reference data.

Starrett et al. CH1.36 mixture benchmark

Starrett et al. CH1.36 mixture pair distributions

Starrett 2014 CH1.36 mixtures
Starrett and Saumon single-species ion-structure benchmark

Single-species Starrett–Saumon ion-structure benchmarks

Starrett--Saumon single species
Otter carbon structure factors and Argha Roy DFT-MD data

Carbon structure factors: Otter PA-HNC and DFT-MD

Carbon PA-HNC and DFT-MD
Schörner et al. aluminium HNC VMHNC and MD benchmark

Equilibrium aluminium structure factors: Schörner et al. (2022)

Schörner 2022 aluminium structure factors

Two-temperature and method validation

These reports test explicitly labelled \(T_e\ne T_i\) states or compare different ionic-structure treatments while holding the electronic pair potential fixed.

Johnson et al. two-temperature aluminium benchmark

Two-temperature aluminium: Johnson et al. (2025)

Johnson 2025 two-temperature aluminium
PP CH2 HNC and same-potential MD benchmark

CH₂: HNC and molecular dynamics

PP (CH2): HNC versus same-potential MD

Cross-observable literature library

Cross-observable ion-structure literature library

Ion-structure literature library

Ion-structure literature library

Validation and data governance

The free-channel completion controls compare the optional continuum correction with an analytic free spectrum and fresh full/external electronic states.

The validation policy defines acceptance metrics, reference-data provenance, and public-release rules.