+We now have our first assessment of the agreement of MD simulations with diffuse data collected on the diffUSE project. This is our baseline for improving the MD models. We also identified specific regions of the diffuse map -- close to the Bragg peaks -- where the MD might be currently lacking. Maybe we can use a larger supercell to improve the model, or maybe, eventually, it will be good to complement the MD with a vibrational model that's specifically designed for this part of the signal, such as GOODVIBES.
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