Ab Initio Versions Info

We talk a lot about machine learning potentials, DFT surrogates, and foundation models for materials. But here’s a quiet truth: every new, truly predictive method still starts with an ab initio version.

ML potentials are getting shockingly good. But they depend on training data — and that data comes from the expensive, “ab initio version” codes. When the ab initio version changes (e.g., higher accuracy functional, core-valence correlation), the ML model’s ceiling moves too. ab initio versions

The first implementation of a theory — no experimental fitting, no empirical parameters, just fundamental constants and equations. We talk a lot about machine learning potentials,