Graph theory and graph neural network assisted high-throughput crystal structure prediction and screening for energy conversion and storage
Joshua Ojih, Mohammed Al‐Fahdi, Yagang Yao, Jianjun Hu, Ming Hu
Abstract
Prediction of crystal structures with desirable material properties is a grand challenge in materials research. We deployed graph theory assisted structure searcher and combined with universal machine learning potentials to accelerate the process.
Topics & Concepts
Crystal structure predictionComputer scienceGraphGraph theoryThroughputArtificial neural networkTheoretical computer scienceArtificial intelligenceMachine learningCrystal structureMathematicsChemistryCombinatoricsCrystallographyWirelessTelecommunicationsMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyComputational Drug Discovery Methods