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cond-mat.mtrl-sci2020
Probing the force field sensitivity of entropy and enthalpy differences in organic polymorphs using classical potentials
Nathan S. Abraham, Marcus T. Hock, Michael R. Shirts
We evaluate the effectiveness of different classical potentials to predict the thermodynamics of a number of organic solid form polymorphs relative to experimentally reported value…
cond-mat.mtrl-sci2020
Statistical mechanical approximations to more efficiently determine polymorph free energy differences for small organic molecules
Nathan S. Abraham, Michael R. Shirts
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include…