Cleavage energy benchmark #403
Description
Summary
Benchmark the accuracy of predicting cleavage energies of crystalline surfaces. The test evaluates single-point energy predictions on pre-constructed slab and bulk structures against DFT references, comparing cleavage energy values.
Reference data comes from the Schindler et al. high-throughput DFT database of 36,718 slab structures spanning elemental, binary, and ternary metallic compounds (doi:10.5281/zenodo.16970767, arXiv:2508.21663).
Interactive features
MAE, RMSE and scatter plots
Category
Surfaces
Data availability
DFT reference data (PBE) for 36,718 slab structures
Computational cost
Low-medium: only single point energy calculations, but a large number of them
Additional context
No response