Graphene wetting benchmark

docs/source/user_guide/benchmarks/surfaces.rst

@@ -102,6 +102,7 @@ Reference data:
 * Same as input data
 * PBE-D3(BJ), MPRelaxSet settings
 
+
 Elemental Slab Oxygen Adsorption
 ================================
 
@@ -145,3 +146,49 @@ Reference data:
   * S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. Chevrier, K. A. Persson, G. Ceder, "Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis," Comput. Mater. Sci., 2013, 68, 314–319. https://doi.org/10.1016/j.commatsci.2012.10.028
 
 * Tran et al. relaxed the slabs using spin-polarized PBE calculations performed in VASP, with a cutoff energy of 400 eV.
+
+
+Graphene Wetting Under Strain
+=============================
+
+Summary
+-------
+
+Performance in predicting adsorption energies for a water molecule on graphene under varying strain conditions.
+
+Metrics
+-------
+
+MAE of adsorption energies
+
+For each combination of water molecule orientation, water-graphene distance, and strain
+condition, the adsorption energy is calculated by taking the difference between the
+energy of the combined water + graphene system and the sum of individual water and
+graphene energies. This is compared to the reference adsorption energy, calculated in the
+same way.
+
+MAE of binding energies & lengths
+
+The adsorption energies calculated above are fitted to Morse potentials, to obtain an
+effective binding energy and binding length (i.e. minimum of adsorption energy curve) for
+each strain condition. This is compared to the reference binding energy & length,
+calculated in the same way.
+
+Computational cost
+------------------
+
+Very low: tests are likely to take less than a minute to run on CPU.
+
+Data availability
+-----------------
+
+Input data:
+
+* Structures were taken from:
+
+  * D. W. Lim, X. R. Advincula, W. C. Witt, F. L. Thiemann, C. Schran, “Revealing Strain Effects on the Graphene-Water Contact Angle Using a Machine Learning Potential,” *awaiting publication* (arXiv:2601.20134)
+
+Reference data:
+
+* Same as input data
+* PBE (with D3 dispersion correction), FHI-aims "intermediate" settings