python library for ElectroLens

lookahead optimizer for keras

ElectroLens is a visualization tool that provides a lens into the black-box of machine-learning models for electronic structure. The tool provides a real-time connection between Cartesian space and…

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

This is a reactive molecular dynamics code based on PB-NN potentials

Nearest Neighbour Based Subsampling Algorithm for Uniform Subsampling