Fig. 4: Prediction of Wyckoff-letter assignments.
From: Shotgun crystal structure prediction using machine-learned formation energies
a Machine-learning workflow. b Histogram and empirical cumulative distribution function (ECDF) of KL divergence between the relative occurrence frequencies and predicted probability distributions of Wyckoff letters for the test set. c Histograms of distributions of relative occurrence frequencies and predicted probabilities of Wyckoff letters for six randomly selected compounds, with their space-group information in parentheses.
