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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
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[Mixture] Update Hvap Denominator #57

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR updates the enthalpy of vaporization denominator such that it contributes roughly equally to the objective function.

avg_contribution

The average contribution of enthalpy of vaporization properties was ~20X higher than other property types and so the denominator was scaled by sqrt(20).

See also #39 and #44 .

Status