Mlatticeabc: Generic Lattice Constant Prediction of Crystal Materials Using Machine Learning
Yuxin Li, Wenhui Yang, Rongzhi Dong, Jianjun Hu
Abstract
prediction performance of the model, which could be used by just inputting the molecular formula of the crystal material to get the lattice constants. Our results also show significant performance improvement for lattice angle predictions. Source code and trained models can be freely accessed at https://github.com/usccolumbia/MLatticeABC.
Topics & Concepts
Lattice constantLattice (music)Crystal structureLattice planeHomogeneity (statistics)Crystal (programming language)Artificial intelligenceCrystal structure predictionMaterials scienceMachine learningComputer scienceAlgorithmStatistical physicsMathematicsReciprocal latticeCrystallographyPhysicsOpticsDiffractionChemistryAcousticsProgramming languageMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyElectronic and Structural Properties of Oxides