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

Julia Library for Interatomic Potentials

A Julian abstract interface for atomic structures.

Solid state detector field and charge drift simulation in Julia

Atomic graph models for molecules and crystals in Julia

Julia package towards classical molecular modeling of nanoporous materials

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

Interface package for featurizing atomic structures

Julia bindings to chemfiles

Julia Bindings for Atomic Simulation Environment

Julia package for particle physics

Quantum dynamics simulation environment

Contains methods and types for a variety interatomic potentials.

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

A Julia package for accessing chemical elements data.

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.

Standard input/output package for AtomsBase-compatible structures

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

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

Reduced basis methods for parametrised eigenproblems

Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

A Julian abstract interface for atomistic calculators.

The Biochemical Algorithms Library in Julia

Extended XYZ read/write support for Julia

Graph-building for AtomicGraphNets

DFT control

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

Neighbour list for particle simulations based on matscipy

Simple structure and functions to read and write PDB files

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

A set of tools for analyzing molecular dynamics simulations

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