Ab Initio Versions _best_ May 2026

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.

And if you’re building something new — start with the ab initio version. Even if it only runs on 10 atoms. 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,

Real insight emerges when you know exactly what you’re approximating. Would you like this adapted for LinkedIn, Twitter, or a blog format? no empirical parameters