18 Introduction to ML Interatomic Potentials

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18.1 Why ML Potentials?

Classical force fields (Eq. 4.1, Chapter 3) are fast but inaccurate for complex chemistry. DFT (Eq. 11.1, Chapter 5) is accurate but too slow for large systems or long timescales. MLIPs aim to combine the accuracy of DFT with the speed of classical potentials.

The key idea: learn a mapping \(\{\mathbf{r}\} \to U\) from a database of DFT calculations.

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title: "Introduction to ML Interatomic Potentials"
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*Content coming soon.*

## Why ML Potentials? {#sec-why-mlip}

Classical force fields (@eq-ff-total, Chapter 3) are fast but inaccurate for
complex chemistry. DFT (@eq-13-ks, Chapter 5) is accurate but too slow for large
systems or long timescales. MLIPs aim to combine the accuracy of DFT with the
speed of classical potentials.

The key idea: learn a mapping $\{\mathbf{r}\} \to U$ from a database of DFT
calculations.