Approximate Nearest Neighbors in C++/Python optimized for memory usage and loading/saving to disk

Xournal++ is a handwriting notetaking software with PDF annotation support. Written in C++ with GTK3, supporting Linux (e.g. Ubuntu, Debian, Arch, SUSE), macOS and Windows 10. Supports pen input fr…

A Python platform to perform parallel computations of optimisation tasks (global and local) via the asynchronous generalized island model.

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Powerful, efficient particle trajectory analysis in scientific Python.

n2p2 - A Neural Network Potential Package

Library for reading and writing chemistry files

A scalable and versatile library to generate representations for atomic-scale learning

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch