CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview outlines its methods and scope. The CP2K package contains apps and algorithms ...

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Researchers from Radical AI have published a paper describing TorchSim, a next-generation open-source atomistic simulation engine built entirely in PyTorch. By rewriting the core primitives of ...

Continuous downscaling of the critical dimensions in semiconductor devices is the cornerstone of technological revolution. As the technology nodes keep shrinking, innovations in fabrication ...

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 ...

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, ...

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 ...

Many biological processes require activated transitions and thus occur on time scales that are long compared to those accessible with atomistic simulations. A number of techniques, such as transition ...

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