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

Table 3. Summary of Regression Fit.

metric cpack density
MAE 1.74% 1.74%
MAE σ 0.0191 0.0191
regression R 0.853 0.992
regression slope 0.727 0.986