## 4 Conclusions  
In this work, we analysed the IPT of SA using multiple diverse computational approaches, comparing the obtained theoretical results with the corresponding experimental ones. Despite the high accuracy of the calculations of unit cell dimensions of Phase I at 1 atm, the optimisation of SA at 20.1 GPa did not result in the anticipated IPT. At this pressure, Phase II was characterised by a higher lattice energy than Phase I. However, the simulation of Raman spectra indicated the greater compliance between the theoretical spectrum of Phase II with the experimental results than that of Phase I. The thermodynamic calculations revealed that Phase II is characterised by a lower G and H, and higher S than Phase I, which indicates the higher thermodynamic stability of Phase II at an elevated pressure. No major changes were observed during the MD simulations at 1 atm; however, at 20.1 GPa, significant changes in both unit cell dimensions, as well as in the H-bond lattice were observed, indicating the instability of Phase I and pointing to the anticipated IPT. Thermodynamic analysis explains the experimentally observed IPT and highlights the important role of phonon DOS calculations required for the thermodynamic analysis, as the analysis of solely lattice energies can be misleading and does not reflect the true order of stability of polymorphs. However, it should also be noticed that the kinetic factors play a significant role in the stability and rate of polymorphic phase transition, determining i.e., the order and constant of this transformation. To our knowledge, kinetic effects have yet to be examined in crystal structure prediction simulations conducted at a fully first-principles level. However, this is only attributable to the deficiency of requisite processing power to do these calculations. Future studies should, therefore, include the prediction of the transition state between Phase I and Phase II, which would allow for calculating the free energy barrier and, subsequently, the kinetic constant (k). While calculation of the kinetic aspects of this transition is computationally expensive, it would allow for observing the energy barriers and reaction pathways, contributing to a more complete understanding of this phenomenon. In conclusion, the answer to the question stated in the title of this work is positive; however, the prediction of IPT is not a straightforward task and requires careful analysis. This work points on several aspects, such as thermodynamic calculations and MD simulations that, despite their high computational costs, should be taken into account when analysing phenomena such as polymorphic phase transitions. Additionally, it should be noted that while in [18] a detailed crystallographic and Raman analysis of the studied IPT were conducted, additional SCXRD or ssNMR experiments could provide more information on this phenomenon. The following supporting information can be downloaded at: [[https://www.mdpi.com/article/10.3390/app15084185/sl](https://www.mdpi.com/article/10.3390/app15084185/sl)]([https://www.mdpi.com/article/10.3390/app15084185/sl](https://www.mdpi.com/article/10.3390/app15084185/sl)), Table S1. Comparison of the results of calculations of \"full + cell\" geometry optimisation at 20.1 GPa obtained using the initial structures of Phase I ICSD_802 and Phase II, created using the experimental structure of Phase I and changing the values of the unit cell dimensions to those presented in [18], as described in Section 3.1. Conceptualisation, L.S., M.F.-R. and A.M.M. ; methodology, L.S. ; software, L.S. ; validation, L.S. ; formal analysis, L.S. and A.M.M. ; investigation, L.S. and A.M.M. ; resources, L.S. ; data curation, L.S. and A.M.M. ; writing--original draft preparation, L.S. and A.M.M. ; writing--review and editing, L.S., M.F.-R. and A.M.M.M. ; visualisation, L.S. and A.M.M. ; supervision, L.S. and M.F.-R.; project administration, L.S. ; funding acquisition, L.S. All authors have read and agreed to the published version of the manuscript.