All training and validation "labels" produced by the AL4GAP workflows(Figure ) are combined and single point DFT calculations are performed. Here we describe the generic calculation setting used in this study. Single point DFT calculations are performed on the configurations by using the SCAN exchange correlation (XC) functional , which shows superior performance compared to generalized gradient approximation (GGA) XC functionals . DFT single point calculations are performed using the Vienna ab initio simulation package (VASP) . The SCAN exchange-correlation functional and projector-augmented wave method are employed . A large plane wave cutoff of 700 eV with an electronic convergence criterion of 10 -7 eV is used. A Γ-centered 1 × 1 × 1 k-mesh is used for reciprocal sampling. Spin polarization is applied to all the chemical mixtures involving heavy elements. The driver script can already handle many ensemble computational tasks and the DFT can very well be bundled along within that script. Here we do not choose to do so because we want to make the tutorial modular, and the users might have a different preferred choice for their reference electronic structure calculation code. An added benefit of this decoupling is that the sampling performed with the empirical forcefield is extremely cheap relative to expensive the DFT-MD runs and sanity checks can be done once the sampling is completed before proceeding with expensive single point DFT-SCAN calculations.