Search Results for "dynamics"

...Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU.

...It lets researchers define architectures from familiar building blocks—convolutions, pooling, residual connections, and nonlinearities—and obtain not only the finite network but also the corresponding Gaussian Process (GP) kernel of its infinite-width limit. With a single specification, you can compute NNGP and NTK kernels, perform exact GP inference, and study training dynamics analytically for infinitely wide networks. The library closely mirrors JAX’s stax API while extending it to return a kernel_fn alongside init_fn and apply_fn, enabling drop-in workflows for kernel computation. Kernel evaluation is highly optimized for speed and memory, and computations can be automatically distributed across accelerators with near-linear scaling.