Coordination-resolved surrogate models for spinel oxides, sulfides and selenides — code and result bundle

Abstract

Code and result bundle for the manuscript "Coordination-Resolved Surrogate Models for Thermodynamic Stability, Band Gaps, and Magnetic Moments of Spinel Oxides, Sulfides, and Selenides" (K. Khallouq, A. El Maazouzi, R. Masrour) Tree-ensemble surrogates for the formation energy, energy above the convex hull, band gap, total magnetization and metallicity of 320 cubic (Fd-3m) spinel nitrides, oxides, sulfides and selenides from the Materials Project. Cations are assigned to tetrahedral-like and octahedral-like sublattices from CrystalNN coordination numbers rather than element identity, and the whole evaluation is group-aware: splits are grouped by reduced chemical formula, every transform is fit on training folds only, and champions are selected on cross-validated scores before the holdout is consulted.