eXtreme Gradient Boosting trees (XGBoost) is applied on basic tabular data that describes the crystal lattice of each compound: lattice parameter lengths and angles, space group number, and unit cell volume. Fixed XGBoost hyperparameters were used. This serves as part of a baseline to answer the question: how much predictive performance is present in the basic details of a crystal lattice (i.e. no composition, no site information)?
Designed for use on the matbench_mp_e_form task as an alternative perspective in a more established domain (i.e. model accuracy) to that of generative model benchmarking. This is specifically part of a series of baselines and tests related to the xtal2png (https://xtal2png.readthedocs.io/en/latest/) representation.