Scientific benchmark gallery

This gallery contains fixed-state validation studies and comparisons with published data. Each script verifies the provenance and checksums of its precomputed numerical inputs before plotting them. Expensive electronic and ionic calculations remain explicit, opt-in regeneration steps.

These pages are separate from the capability-oriented example gallery. They test documented scientific configurations; they are not templates for silently changing a benchmark state.

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

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

Bethkenhagen et al. carbon-ionization comparison

Bethkenhagen et al. carbon-ionization comparison

Polypropylene (PP/CH2): HNC versus same-potential MD

Polypropylene (PP/CH2): HNC versus same-potential MD

Ion-structure literature library

Ion-structure literature library

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

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

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

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

Starrett et al. CH1.36 mixture pair distributions

Starrett et al. CH1.36 mixture pair distributions

Starrett–Saumon electronic levels and ionization

Starrett--Saumon electronic levels and ionization

Single-species Starrett–Saumon ion-structure benchmarks

Single-species Starrett--Saumon ion-structure benchmarks