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:

1. Similarity of user-drawn system with benchmarked system

2. Mean percentage deviation of benchmarked system against references

3. Complexity of method (combination of basis set, functionals, and system)