Attention

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Screening parameters from a trained model

Computing the screening parameters is the expensive part of a Koopmans calculation. When you have many similar systems to get through — snapshots along a molecular-dynamics trajectory, say — you can train a model on a few of them and predict the rest. This tutorial trains on a handful of water configurations, predicts the screening parameters for the others, and checks how far the prediction can be trusted.

Note

This tutorial has not been written yet. It is tracked by issue #67.