Setup solid-state electrolytes benchmark

docs/source/user_guide/benchmarks/electrolytes.rst

@@ -0,0 +1,65 @@
+============
+Electrolytes
+============
+
+SSE-MD
+======
+
+Summary
+-------
+
+Performance in predicting the structural dynamics of 49 solid-state electrolyte (SSE)
+systems via long-timescale molecular dynamics. Systems include Li, Cs, Cu, and
+Na-containing ionic conductors spanning a temperature range of 300–1300 K. Radial
+distribution functions (RDFs) computed from model trajectories are compared against
+*ab initio* molecular dynamics (AIMD) reference data.
+
+
+Metrics
+-------
+
+1. RDF Score
+
+Minimum RDF similarity score across all systems and element pairs.
+
+For each system, a 1 ns NVT molecular dynamics trajectory is generated using
+a Nosé-Hoover chain thermostat at the target temperature. After discarding an
+equilibration period of 5 ps, pairwise radial distribution functions (RDFs) are
+computed for all unique element pair combinations. Each RDF is compared to the
+corresponding AIMD reference using the normalised mean absolute error metric
+described in Schran et al. (2021):
+
+.. math::
+
+   \epsilon = \frac{\sum |g_\mathrm{model}(r) - g_\mathrm{ref}(r)|}{\sum g_\mathrm{model}(r) + \sum g_\mathrm{ref}(r)}
+
+The per-pair score is defined as :math:`1 - \epsilon`, and the per-system score
+is the minimum score across all element pairs. The reported RDF Score is the
+minimum across all systems. A score of 1.0 indicates perfect agreement with the
+reference data.
+
+* C. Schran, F. L. Thiemann, P. Rowe, E. A. Müller, O. Marsalek, A. Michaelides,
+  "Machine learning potentials for complex aqueous systems made simple",
+  Proceedings of the National Academy of Sciences 118, e2110077118 (2021).
+
+Computational cost
+------------------
+
+High: tests are likely to take hours to days to run on GPU.
+
+
+Data availability
+-----------------
+
+Input structures:
+
+* 49 solid-state electrolyte structures comprising Li, Cs, Cu, and Na-containing
+  ionic conductors at temperatures between 300 K and 1300 K.
+
+Reference data:
+
+* AIMD reference RDFs computed with VASP using the PBE functional from
+
+* López, C., Rurali, R. & Cazorla, C. How Concerted Are Ionic Hops in 
+Inorganic Solid-State Electrolytes? J. Am. Chem. Soc. 146, 8269–8279 (2024).
+

docs/source/user_guide/benchmarks/index.rst

@@ -14,3 +14,4 @@ Benchmarks
     bulk_crystal
     lanthanides
     non_covalent_interactions
+    electrolytes