Functional Material Design with the Combination of Artificial Intelligence and Crystal Structure Prediction

Yindi Jin*

XtalPi

ABSTRACT: Xtalpi has developed and used efficient global optimization algorithms, quantum chemical calculations, molecular dynamics other simulation methods, combined with machine learning algorithms and huge cloud computing resources, to accurately predict the potential polymorphs of small molecule drugs and their relative stability with temperature. And Xtalpi design cocrystals and solvates through the combination of CSP and traditional algorithms. Furthermore, Xtalpi combines CSP and artificial intelligence algorithms to explore the prediction of organic molecular crystal properties, and realize the rapid prediction of crystal solubility, crystal habit, mechanical properties, sublimation enthalpy, formation enthalpy, electron mobility etc. Provide powerful methodology support for the screening, design and customization of related material properties.

Keywords: CSP; crystal properties; AI.