Point defects in crystals act as molecules with distinct local structures & excitations. Following “Imperfections are not 0 K" doi.org/10.1039/D3CS..., Irea has trained ML force fields to explore the impact of temperature on defect thermodynamics #CompChem preprint at: arxiv.org/abs/2412.16741

Inspiring talk by @lonepair.bsky.social at #F24MRS including fascinating assessments of the traditional roles of modelling and experiment compared to the role of the data-driven approach „Captain“ 🧑‍✈️

What can be more digital alchemy than transforming from noise into a realistic material? #Chemeleon is our first #GenerativeAI model for crystals, and its architect is @hspark1212.bsky.social 🦎 #ChemSky #CompChemSky Preprint: chemrxiv.org/engage/chemr... Code: github.com/hspark1212/c...