ethanol-water density curves

[arnon-1]

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Summary

Benchmark of the density of water-ethanol mixtures using NPT MD, compare to experiment.

Linked issue

Resolves #352

Progress

• Calculations (may need cleanup)
• Analysis
• Application
• Documentation

Testing

Tested on mace-mp-0b3 using lower cost simulation settings.
(reduced dispersion cutoff, shorter time, etc.)

New decorators/callbacks

None (yet)

[arnon-1]

The code is slightly longer than strictly necessary, as I had to test it with limited computational resources and therefore implemented checkpointing etc. I am happy to remove these parts if preferred.

I could also add the input files to the repository. They are around 300 KB in total, so it might be worth considering whether they should instead be hosted externally.

Currently, I only generate a parity plot of the density. If it would be of interest, I could also include additional plots, such as density or excess volume as a function of ethanol concentration. I would need to check how.