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. Expensive quantum or molecular-dynamics calculations are represented by compact, checksummed accepted data; a documentation build never silently recomputes them.
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
Equilibrium ion structure
These reports compare \(g_{ab}(r)\) or \(S_{ab}(k)\) at \(T_e=T_i\) with published or attributed reference data.
Equilibrium aluminium structure factors: Schörner et al. (2022)
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.
Cross-observable literature library
Validation and data governance
The validation policy defines acceptance metrics, reference-data provenance, and public-release rules.