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. 2023 Apr 13;19(14):4743–4756. doi: 10.1021/acs.jctc.3c00031

Figure 3.

Figure 3

Prediction traces and error distributions from the test data set (37k samples) of the packing coefficient (unitless, left) and density (g/cm3, right). Black diagonal lines correspond to a perfect fit, R = 1, slope = 1, predictions = targets.