Efficient crystal structure prediction based on the symmetry principle
Yu Han, Chi Ding, Junjie Wang, Hao Gao, Jiuyang Shi, Shaobo Yu, Qiuhan Jia, Shuning Pan, Jian Sun
Topics & Concepts
Crystal structure predictionComputer scienceBenchmarkingSymmetry (geometry)GraphTheoretical computer scienceMetastabilityCrystal structureAlgorithmArtificial intelligenceMathematicsCrystallographyPhysicsGeometryChemistryQuantum mechanicsMarketingBusinessMachine Learning in Materials ScienceEnzyme Structure and FunctionProtein Structure and Dynamics