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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
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[Sage Discussion]: Mixture Properties #15

Open ocmadin opened 4 years ago

ocmadin commented 4 years ago

Mixture Properties: Which mixture properties do we intend to use in fitting for Sage? For Parsley, we used enthalpy of mixing and excess molar volume for benchmarking; should we use these for training for Sage?

davidlmobley commented 4 years ago

I commented on this somewhat in #12 I think.

I like enthalpy of mixing and excess molar volume, especially if they aren't the origin of the "failure to improve" we saw with Parsley. My guess would be it was the use of Hvap there, not the use of these properties, but I think that remains to be shown. @SimonBoothroyd is this something you've checked/can we check easily?

What other mixture properties are promising alternatives?