Applicability map of a linear orbital descriptor over twenty-nine properties of two-dimensional materials: aggregate results, cost anchor and code

Aggregate results and code supporting the manuscript Where a linear orbital descriptor works and what it costs: an applicability map over twenty-nine properties of two-dimensional materials. This deposit contains no data from the Computational 2D Materials Database (C2DB). The database was granted to the author for internal use without redistribution, and derived artefacts carrying its labels inherit that restriction. What is deposited is the aggregate outcome of fitting against those labels — error metrics, correlations, band classifications and gains over a composition-only baseline — together with the code that produces them. Reproducing the fits requires obtaining the C2DB from its maintainers and citing both source papers (Haastrup et al., 2D Mater. 5, 042002 (2018); Gjerding et al., 2D Mater. 8, 044002 (2021)). Includes the applicability map over 29 regression and 5 classification targets; the cost anchor measuring GPAW against the descriptor with the published parameters on identical hardware (33,786x per atom for one self-consistent cycle); the relaxation-cost measurements behind the effective multiplier of 9.61; and the three-dimensional elasticity results on JARVIS-3D that bound the two-dimensional mechanical result.