Amorphous carbon, A.3.1 Appendix MP-0

docs/source/user_guide/benchmarks/amorphous_materials.rst

@@ -0,0 +1,45 @@
+===================
+Amorphous materials
+===================
+
+Amorphous carbon melt-quench
+============================
+
+Summary
+-------
+
+Assess the ability of models to reproduce amorphous carbon structure by running
+melt-quench simulations at fixed density and measuring the sp3 fraction. Results are
+compared against DFT and experimental reference curves from the literature. [#dft]_ [#expt]_
+The DFT reference uses spin-paired DFT within the local density approximation (LDA). [#dft]_
+
+Metrics
+-------
+
+1. MAE vs DFT
+
+Mean absolute error in sp3 fraction relative to the DFT reference curve.
+
+2. MAE vs Expt
+
+Mean absolute error in sp3 fraction relative to the experimental reference curve.
+
+Computational cost
+------------------
+
+High: melt-quench MD runs for each model and density grid point.
+
+Data availability
+-----------------
+
+Reference DFT and experimental datasets are stored with the benchmark analysis files
+and taken from published curves. [#dft]_ [#expt]_
+
+References
+----------
+
+.. [#dft] Jana *et al.* (2019), Modelling Simul. Mater. Sci. Eng. 27 085009.
+   DOI: 10.1088/1361-651X/ab45da
+
+.. [#expt] Deringer & Csányi (2017), Phys. Rev. B 95, 094203.
+   DOI: 10.1103/PhysRevB.95.094203

docs/source/user_guide/benchmarks/index.rst

@@ -12,3 +12,4 @@ Benchmarks
     molecular_crystal
     molecular
     bulk_crystal
+    amorphous_materials