Magnetic structure of a material. The colored spheres represent atoms and the arrows stand for their magnetic moments. The curved surface illustrates how the atoms assume the most energetically ...

Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...

Harvard researchers bring the accuracy, sample efficiency, and robustness of deep equivariant neural networks to the simulate 44 million atoms. This is achieved through a combination of innovative ...

In this workflow, nanoreactor simulations automatically sample reactive chemical space without relying on human intuition. The nanoreactor is a special class of atomistic simulations in which chemical ...

The global market for 2D materials — already estimated at several billion dollars annually — is growing at a 4 percent rate. This is explained by the importance of these newly synthesized materials, ...

(Nanowerk News) What exactly happens at the tiny scale at which individual atoms exist and interact? SMU chemist Elfi Kraka and her colleagues have been working on developing a computational tool ...