Claude Fable 5.2 autonomously speeds up Quantum Espresso DFT simulations by 36x

simonbatzner · x · 2026-11-10

In early testing, discoveredMat used Claude Fable 5.2 to speed up Quantum Espresso's DFT and DFPT codepaths by 36x and 9x respectively — with the model running largely in an autonomous loop, checking its own work against verification sets.

Quantum Espresso is the most widely used open-source DFT codebase (600,000 lines of Fortran), making an autonomous agent finding and validating optimizations in it a notable scientific-computing result.

Related event: AI Agent Rewrites Quantum Code for 36x Speedup(2 posts)→

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