A Julia wrapper for TensorFlow

Repository of best practices for deep learning in Julia, inspired by fastai

Density-functional toolkit

Molecular simulation in Julia

Geometric Deep Learning for Flux

DeepONets, (Fourier) Neural Operators, Physics-Informed Neural Operators, and more in Julia

Utility package for accessing common Machine Learning datasets in Julia

Fermi quantum chemistry program

Julia Library for Interatomic Potentials

A Julian abstract interface for atomic structures.

Atomic graph models for molecules and crystals in Julia

Julia package towards classical molecular modeling of nanoporous materials

Interface package for featurizing atomic structures

A julia package for the manipulation of crystal net representations and topology

Julia bindings to chemfiles

Julia Bindings for Atomic Simulation Environment

Quantum dynamics simulation environment

Package to handle integrals over Gaussian-type atomic orbitals.

Contains methods and types for a variety interatomic potentials.

A playground for Wannier functions

An easy to use Flux implementation of the Kolmogorov Arnold Network. This is a Julia version of TorchKAN.

Working with crystal structures

Julia library to visualize molecules and other chemical structures

Standard input/output package for AtomsBase-compatible structures

A find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crystal for a query fragment, then align and install a replacement fragment in its place.

Package that provides a integrated Julia workflow for molecular dyanmics simulations.

Package to perform minimum-distance distribution analyses of complex solute-solvent interactions

Reduced basis methods for parametrised eigenproblems

Extended XYZ read/write support for Julia

Library that handles atom structures as XYZ files and properties derived from it.

A Julian abstract interface for atomistic calculators.

Graph-building for AtomicGraphNets

An interface for generating simple crystal structures for molecular dynamics simulations.

Simple structure and functions to read and write PDB files

Neighbour list for particle simulations based on matscipy

Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

A set of tools for analyzing molecular dynamics simulations

Core algorithms and data for X-ray microanalysis calculations

Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).

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