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We evaluate the effectiveness of different classical potentials to predictthe thermodynamics of a number of organic solid form polymorphs relative toexperimentally reported values using the quasi-harmonic approximation. Usingthe polarizable potential AMOEBA we are able to predict the correct sign of theenthalpy difference for 71+/-12 % of the polymorphs. Alternatively, all pointcharge potentials perform on par with random chance of correcting the correctsign (50%) for enthalpy. We find that the entropy is less sensitive to theaccuracy of the potential with all force fields, excluding CGenFF, reportingthe correct sign of the entropy for 64+/-13 - 75+/-11 % of the systems.Predicting the correct sign of the enthalpy and entropy differences can helpindicate the low and high temperature stability of the polymorphs,unfortunately the error relative to experiment in these predicted values can beas large as 1 - 2.5 kcal/mol at the transition temperature.

Probing the force field sensitivity of entropy and enthalpy differences in organic polymorphs using classical potentials