FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3204258314> ?p ?o ?g. }

• W3204258314 abstract "The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour of metals. Density functional theory (DFT) can enable the quantum-accurate prediction of some of these properties, however at high computational costs and thus limited to systems of ~1,000 atoms. In order to predict with quantum-accuracy the mechanical behaviour of nanoscale structures involving from thousands to several millions of atoms, machine learning interatomic potentials have been recently developed. Here, we explore the performance of a new class of interatomic potentials based on Graph Neural Networks (GNNs), a recent field of research in Deep Learning. Two state-of-the-art GNN models are considered, SchNet and DimeNet, and trained on an extensive DFT database of ferromagnetic bcc iron. We find that the DimeNet GNN Fe potential including three-body terms can reproduce with DFT accuracy the equation of state and the Bain path, as well as defected configurations (vacancy and surfaces). To the best of our knowledge, this is the first demonstration of the capability of GNN of reproducing the energetics of defects in bcc iron. We provide an open-source implementation of DimeNet that can be used to train other metallic systems for further exploration of the GNN capabilities." @default.
• W3204258314 created "2021-10-11" @default.
• W3204258314 creator A5023872191 @default.
• W3204258314 date "2021-09-28" @default.
• W3204258314 modified "2023-09-25" @default.
• W3204258314 title "Atomistic Graph Neural Networks for metals: Application to bcc iron" @default.
• W3204258314 cites W1992287274 @default.
• W3204258314 cites W2012602073 @default.
• W3204258314 cites W2019465613 @default.
• W3204258314 cites W2022419396 @default.
• W3204258314 cites W2025444507 @default.
• W3204258314 cites W2029413789 @default.
• W3204258314 cites W2033086537 @default.
• W3204258314 cites W2055526416 @default.
• W3204258314 cites W2067984832 @default.
• W3204258314 cites W2083415705 @default.
• W3204258314 cites W2120145199 @default.
• W3204258314 cites W2527189750 @default.
• W3204258314 cites W2606780347 @default.
• W3204258314 cites W2751808960 @default.
• W3204258314 cites W2766856748 @default.
• W3204258314 cites W2806060871 @default.
• W3204258314 cites W2902409733 @default.
• W3204258314 cites W2903545342 @default.
• W3204258314 cites W2908510526 @default.
• W3204258314 cites W2910857709 @default.
• W3204258314 cites W2923693308 @default.
• W3204258314 cites W2949095042 @default.
• W3204258314 cites W2949697408 @default.
• W3204258314 cites W2962946486 @default.
• W3204258314 cites W2963300178 @default.
• W3204258314 cites W2963486920 @default.
• W3204258314 cites W2963653811 @default.
• W3204258314 cites W2963711743 @default.
• W3204258314 cites W2963964898 @default.
• W3204258314 cites W2964015378 @default.
• W3204258314 cites W2964080601 @default.
• W3204258314 cites W2964121744 @default.
• W3204258314 cites W2970183009 @default.
• W3204258314 cites W2983208726 @default.
• W3204258314 cites W2996443485 @default.
• W3204258314 cites W3004981459 @default.
• W3204258314 cites W3042856524 @default.
• W3204258314 cites W3101073376 @default.
• W3204258314 cites W3152893301 @default.
• W3204258314 hasPublicationYear "2021" @default.
• W3204258314 type Work @default.
• W3204258314 sameAs 3204258314 @default.
• W3204258314 citedByCount "0" @default.
• W3204258314 crossrefType "posted-content" @default.
• W3204258314 hasAuthorship W3204258314A5023872191 @default.
• W3204258314 hasConcept C114221277 @default.
• W3204258314 hasConcept C121332964 @default.
• W3204258314 hasConcept C121864883 @default.
• W3204258314 hasConcept C147597530 @default.
• W3204258314 hasConcept C152365726 @default.
• W3204258314 hasConcept C154945302 @default.
• W3204258314 hasConcept C185592680 @default.
• W3204258314 hasConcept C192562407 @default.
• W3204258314 hasConcept C26873012 @default.
• W3204258314 hasConcept C2776372370 @default.
• W3204258314 hasConcept C2781442258 @default.
• W3204258314 hasConcept C41008148 @default.
• W3204258314 hasConcept C50644808 @default.
• W3204258314 hasConcept C59593255 @default.
• W3204258314 hasConcept C62520636 @default.
• W3204258314 hasConcept C84114770 @default.
• W3204258314 hasConceptScore W3204258314C114221277 @default.
• W3204258314 hasConceptScore W3204258314C121332964 @default.
• W3204258314 hasConceptScore W3204258314C121864883 @default.
• W3204258314 hasConceptScore W3204258314C147597530 @default.
• W3204258314 hasConceptScore W3204258314C152365726 @default.
• W3204258314 hasConceptScore W3204258314C154945302 @default.
• W3204258314 hasConceptScore W3204258314C185592680 @default.
• W3204258314 hasConceptScore W3204258314C192562407 @default.
• W3204258314 hasConceptScore W3204258314C26873012 @default.
• W3204258314 hasConceptScore W3204258314C2776372370 @default.
• W3204258314 hasConceptScore W3204258314C2781442258 @default.
• W3204258314 hasConceptScore W3204258314C41008148 @default.
• W3204258314 hasConceptScore W3204258314C50644808 @default.
• W3204258314 hasConceptScore W3204258314C59593255 @default.
• W3204258314 hasConceptScore W3204258314C62520636 @default.
• W3204258314 hasConceptScore W3204258314C84114770 @default.
• W3204258314 hasLocation W32042583141 @default.
• W3204258314 hasOpenAccess W3204258314 @default.
• W3204258314 hasPrimaryLocation W32042583141 @default.
• W3204258314 hasRelatedWork W2016612689 @default.
• W3204258314 hasRelatedWork W2138035433 @default.
• W3204258314 hasRelatedWork W2560709962 @default.
• W3204258314 hasRelatedWork W2771587622 @default.
• W3204258314 hasRelatedWork W2788484525 @default.
• W3204258314 hasRelatedWork W2893480388 @default.
• W3204258314 hasRelatedWork W2924091727 @default.
• W3204258314 hasRelatedWork W2935718355 @default.
• W3204258314 hasRelatedWork W2949146588 @default.
• W3204258314 hasRelatedWork W2951838184 @default.
• W3204258314 hasRelatedWork W2972913321 @default.
• W3204258314 hasRelatedWork W3095726499 @default.
• W3204258314 hasRelatedWork W3099236691 @default.
• W3204258314 hasRelatedWork W3099937095 @default.

• next