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Abins calc and plot from MLIP #2

Merged
merged 2 commits into from
Mar 27, 2024
Merged

Abins calc and plot from MLIP #2

merged 2 commits into from
Mar 27, 2024

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ajjackson
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Implemented Abins calc/plotting in its own abins_plot.py script

Included results plot of MLIP hexane vs experiment; agreement is superb when using MACE-OFF23!

@ajjackson ajjackson merged commit cafd639 into main Mar 27, 2024
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