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Author

François-Xavier Coudert

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Oct 2026

Influence of Exchange–Correlation Functional on Machine-Learned Interatomic Potentials’ Accuracy: A Systematic Study of Borosilicate Glasses

Machine-learned interatomic potentials (MLIPs) have emerged as a strategy to accelerate molecular simulations, offering the promise of quantum chemical accuracy at a cost close to that of classical force fields. They are commonly trained on reference data obtained at the DFT level, which is itself a sufficiently affo...

Feng-Ming Shi, Luca Brugnoli, François-Xavier Coudert · 0 citations
Review Open access Sep 2026

Synthesizability: The Open Question in Digital MOF Discovery

The growing number of hypothetical metal–organic frameworks (MOFs) has created a need for reliable methods to identify candidates that can be synthesized experimentally. This Viewpoint examines current computational approaches to the evaluation of MOF synthesizability, grouping them into thermodynamic, strain- and me...

François-Xavier Coudert · 0 citations

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