Article

Explainable GNN-Derived Structure-Property Relationships in Interstitial-Alloy Materials

2024-05-15

Abstract excerpt

<title>Abstract</title> <p>The properties of periodic solid-state materials are frequently modified by the inclusion of interstitial atoms deposited pseudo-randomly throughout the crystal lattice. Accurately calculating overall lattice properties currently requires time-intensive, high-level quantum (typically DFT) calculations, often on 1000s of stochastic lattices. 'Interatomic potential models' (IPM) can mitig...

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Literature Corpus work: 820236c2-4032-5238-b659-0eeb8615d0f2
DOI: 10.21203/rs.3.rs-4295272/v1

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