How Accurate Are Machine Learning Potentials, Really?
Five top models differ by 11% on energy error and by 83% on thermal conductivity error. Which means the question has no single answer — here is what to ask…
Category: Machine Learning
What Is a Machine-Learned Interatomic Potential?
An MLIP gives you near-DFT accuracy at close to classical-MD speed. Here is how these potentials work, where the speed comes from, and how they fail.