Artificial intelligence (AI) is transforming the way scientists discover and design new materials. In a specially invited review published in Angewandte Chemie International Edition, Tohoku University ...

Interatomic Coulombic Decay (ICD) is a non-local electronic relaxation process that occurs in weakly bound systems, in which an electronically excited atom or molecule transfers its excess energy to a ...

Northwestern Engineering researchers have developed a new framework using machine learning that improves the accuracy of interatomic potentials — the guiding rules describing how atoms interact — in ...

An international team of researchers has developed a new method for parameterizing machine-learning interatomic potentials (MLIP) to simulate magnetic materials, making the prediction of their ...

illustrating the comprehensive zero-shot benchmark of 19 universal machine learning interatomic potentials and the dominant impact of training data composition for surface energy prediction. A ...