The Decider
A web app that uses game theory to select the optimal density functional and basis set combination.
The Decider receives input from user-drawn molecules, and user-chosen parameters, and then calculates Nash Equilibria (NE). The results are then shown to the user, so they can make a more informed choice.
According to wikipedia, Nash Equilibrium is “a solution concept of a non-cooperative game involving two or more players, in which…no player can benefit by changing strategies while the other players keep theirs unchanged”
The NE for the decider is based on:
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Similarity of user-drawn system with benchmarked system
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Mean percentage deviation of benchmarked system against references
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Complexity of method (combination of basis set, functionals, and system)
Documentation
Slides
