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Soft porous crystals present a challenge to molecular dynamics simulationswith flexible size and shape of the simulation cell (i.e., in the NPTensemble), since their framework responds very sensitively to small externalstimuli. Hence, all interactions have to be described very accurately in orderto obtain correct equilibrium structures. Here, we report a methodologicalstudy on the nanoporous metal-organic framework MIL-53(Ga), which undergoes alarge-amplitude transition between a narrow- and a large-pore phase upon achange in temperature. Since this system has not been investigated by densityfunctional theory (DFT)-based NPT simulations so far, we carefully check theconvergence of the stress tensor with respect to computational parameters.Furthermore, we demonstrate the importance of dispersion interactions and testtwo different ways of incorporating them into the DFT framework. As a result,we propose two computational schemes which describe accurately the narrow- andthe large-pore phase of the material, respectively. These schemes can be usedin future work on the delicate interplay between adsorption in the nanoporesand structural flexibility of the host material.

Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)