Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software

Molecular simulation in Julia

Graph-based molecule modeling toolkit for cheminformatics

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

Fermi quantum chemistry program

Periodic Table for Julians! :fire:

Collection of fundamental physical constants with uncertainties. It supports arbitrary-precision constants

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

A collection of tools for chemometrics and machine learning written in Julia.

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

Julia package towards classical molecular modeling of nanoporous materials

High-performance simulations of the Porous Electrode Theory for Li-ion batteries

A workbench for Quantum Chemistry and Quantum Physics in Julia

Efficient calculation of Clifford circuits in Julia.

Differentiable Reacting Flow Modeling Software

Tools to generate and study moment equations for any chemical reaction network using various moment closure approximations

Interface package for featurizing atomic structures

A Lattice Library for Julia

Julia bindings to chemfiles

Nucleic and amino acid primitive types

Julia package

OpenSMILES parser in Julia

Coherence/phase-locking statistics in Julia

Unitary and Lindbladian evolution in Julia

Simulation of Brownian-Based Stochastic Processes

Efficient lattice simulation algorithms - a Julia library

Simulation, Bayesian inference and Bayesian model selection for chemical kinetics in Julia

Generic lab tools in Julia

Julia tools for reading Crystallographic Information Framework (CIF) files and dictionaries

Implement Dynamic Time Warping for sequence alignment in Julia.

Functions from EDX course "AA432x Composite Materials Overview for Engineers"

Artificial Hydrocarbon Networks (AHNs) in Julia.

Thermodynamic properties of moist air in Julia

A Julia package for sampling the dimer model on a grid

Tools for WGBS Methylation analysis