Elegant and Performant Deep Learning

Uniform Manifold Approximation and Projection

The Julia Programming Language

quantum dynamics simulation environment

LLM inference in C/C++

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion

🎈 Simple reactive notebooks for Julia

Parallel Computing and Scientific Machine Learning (SciML): Methods and Applications (MIT 18.337J/6.338J)

Density-functional toolkit

HDF5-compatible file format in pure Julia

A simulation package of phonon-phonon interaction related properties

Molecular simulation in Julia

Julia package for tensor contractions and related operations

Relax! Flux is the ML library that doesn't make you tensor

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Bayesian inference with probabilistic programming.

Nanosystem Simulation Library (NSL) implements statistical simulations for systems on the nanoscale

A unified framework for machine learning collective variables for enhanced sampling simulations

Main Package for IO, loading all different kind of files

A High-Level Abstraction Framework for Quantum Algorithms

Optimization functions for Julia

Phonon code

DFTB+ general package for performing fast atomistic simulations

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performanc…

Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

Semiempirical Extended Tight-Binding Program Package

Multi-language suite for high-performance solvers of differential equations and scientific machine learning (SciML) components. Ordinary differential equations (ODEs), stochastic differential equat…