Fig. 11

Correlation, in terms of the Pearson correlation coefficients (r) and one-tail p values (p), between all N corresponding pairs of lattice energy (LE) descriptor values and melting point (MP) values, from different sources, for different datasets: a Klimenko_CS_True dataset, melting point descriptor values (N = 129, r = − 0.29, p = 0.00); b Avdeef_ExDPs_CS_True dataset, melting point descriptor values (N = 169, r = − 0.15, p = 0.02); c Avdeef_ExDPs_Cal_CS_True dataset, melting point descriptor values (N = 30, r = − 0.24, p = 0.10); d Klimenko_CS_True subset with CSD melting point data, melting point descriptor values (N = 17, r = − 0.39, p = 0.06); e Avdeef_ExDPs_CS_True subset with CSD melting point data, melting point descriptor values (N = 22, r = − 0.61, p = 0.00); f Avdeef_ExDPs_Cal_CS_True subset with CSD melting point data, melting point descriptor values (N = 5, r = − 0.48, p = 0.21); g Klimenko_CS_True subset with CSD melting point data, CSD melting point data (N = 17, r = − 0.37, p = 0.07); h Avdeef_ExDPs_CS_True subset with CSD melting point data, CSD melting point data (N = 22, r = − 0.60, p = 0.00); i Avdeef_ExDPs_Cal_CS_True subset with CSD melting point data, CSD melting point data (N = 5, r = − 0.52, p = 0.19). N.B. (1) These one tail p values denote the probability of getting as negative a correlation coefficient as observed, by chance, given the null-hypothesis of zero correlation. (2) In order to make the plot legible, one outlier (CSD refcode TEPHTH13, calculated lattice energy − 2735.71 kcal/mol) was excluded from plot (b). (3) Where a range of melting points was retrieved for the specific crystal structure from the CSD, the mean value was used