Machine learning interatomic potentials (MLIP) are a topic of very active research, promising to bring the high accuracy of electronic structure methods to large space and long time scales previously ...

Modern data mining methods have demonstrated effectiveness in comprehending and predicting materials properties. An essential component in the process of materials discovery is to know which ...

Building fast and highly performant data science applications requires an intimate knowledge of how data can be organized in a computer and how to efficiently perform operations such as sorting, ...