Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

An integrated framework combining first-principles calculations and machine learning was developed to predict gas-sensing performance. Key descriptors such as adsorption energy, adsorption distance, ...

From DFT calculation to ML prediction, the potential catalysts with highly active and selective performance are efficiently screened by four ML models, i.e. decision tree, random forest, support ...