General Science

Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical applicability to small subsets of chemical space or require exhaustive datasets for training. Here, we introduce the Bravais-Inspired Gradient-Domain Machine Learning...

Molecular dynamics (MD) simulations are a cornerstone in science, enabling the investigation of a system’s thermodynamics all the way to analyzing intricate molecular interactions. In general, creating extended molecular trajectories can be a computationally expensive process, for example, when running ab-initio simulations. Hence, repeating such calculations to either obtain more accurate...

Open source software projects usually acknowledge contributions with text files, websites, and other idiosyncratic methods. These data sources are hard to mine, which is why contributorship is most frequently measured through changes to repositories, such as commits, pushes, or patches. Recently, some open source projects have taken to recording contributor actions with standardized systems;...

Collaborative and creative communities are more equitable when all contributions to a project are acknowledged. Equitable communities are, in turn, more transparent, more accessible to newcomers, and more encouraging of innovation—hence we should foster these communities, starting with proper attribution of credit. However, to date, no standard and comprehensive contribution acknowledgement...