Even more edits to MD post

Author: mewall

_posts/2025-10-20-3-2-1-contact.md

@@ -51,7 +51,7 @@ This initial processing yielded a correlation with the MD simulation of 0.88 for
 
 ## Refinement and Improvements
 
-The MD simulations were performed using 2x2x2 supercell, which is too small to include contributions from long-range correlations. We therefore wondered whether the agreement of the MD with the diffuse data might be diminished in the immediate neighborhood of the Bragg peak, which is associated with lattice vibrations. We also noticed certain outlier intensity values in the data (specifically, negative values), and wished to avoid using those in comparisons.
+The MD simulations were performed using 2x2x2 supercell, which is too small to include contributions from long-range correlations. We therefore wondered whether the agreement of the MD with the diffuse data might be diminished in the immediate neighborhood of the Bragg peak, which is associated with lattice vibrations ([GOODVIBES](https://doi.org/10.1038/s41467-023-36734-3) is specifically designed to accurately model this part of the signal). We also noticed certain outlier intensity values in the data (specifically, negative values), and wished to avoid using those in comparisons.
 
 Another round of data processing was performed considering these ideas. First, Steve re-processed the diffraction images, sampling more finely onto a **4x4x4** grid. The intensities at integer *hkl*, correspinding to the immediate neighborhood of the Bragg peaks, were then masked out prior to downsampling to 2x2x2. Negative intensities were additionally masked out.
 
@@ -64,7 +64,7 @@ The revised processing improved the agreement with the MD substantially:
 
 ## Outlook
 
-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.
+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. These regions of the model might be improved by using a larger supercell for the MD. 
 
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