Chemistry Packages
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AtomsBase.jl81A Julian abstract interface for atomic structures.
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PETLION.jl65High-performance simulations of the Porous Electrode Theory for Li-ion batteries
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MomentClosure.jl44Tools to generate and study moment equations for any chemical reaction network using various moment closure approximations
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Arrhenius.jl56Differentiable Reacting Flow Modeling Software
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ChemistryFeaturization.jl41Interface package for featurizing atomic structures
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Fermi.jl135Fermi quantum chemistry program
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Clapeyron.jl194Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
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AtomicGraphNets.jl62Atomic graph models for molecules and crystals in Julia
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OpenSMILES.jl26OpenSMILES parser in Julia
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CrystalInfoFramework.jl11Julia tools for reading Crystallographic Information Framework (CIF) files and dictionaries
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ChemometricsTools.jl64A collection of tools for chemometrics and machine learning written in Julia.
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SolidStateDetectors.jl77Solid state detector field and charge drift simulation in Julia
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ReactionMechanismSimulator.jl72The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
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Elsa.jl18Efficient lattice simulation algorithms - a Julia library
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MolecularGraph.jl195Graph-based molecule modeling toolkit for cheminformatics
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Lattices.jl35A Lattice Library for Julia
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PhysicalConstants.jl102Collection of fundamental physical constants with uncertainties. It supports arbitrary-precision constants
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Molly.jl389Molecular simulation in Julia
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PeriodicTable.jl111Periodic Table for Julians! :fire:
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PorousMaterials.jl50Julia package towards classical molecular modeling of nanoporous materials
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Psychro.jl5Thermodynamic properties of moist air in Julia
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CoolProp.jl32A Julia wrapper for CoolProp, offering access to thermodynamic properties for fluids and mixtures.
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BioSymbols.jl30Nucleic and amino acid primitive types
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Catalyst.jl455Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
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JuLIP.jl83Julia Library for Interatomic Potentials
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QuantumLab.jl52A workbench for Quantum Chemistry and Quantum Physics in Julia
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Chemfiles.jl36Julia bindings to chemfiles
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Dimers.jl3A Julia package for sampling the dimer model on a grid
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HydrocarbonNets.jl4Artificial Hydrocarbon Networks (AHNs) in Julia.
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ClassicalLaminateTheory.jl3Functions from EDX course "AA432x Composite Materials Overview for Engineers"
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DynamicTimeWarp.jl6Implement Dynamic Time Warping for sequence alignment in Julia.
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MethylUtils.jl0Tools for WGBS Methylation analysis
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Cliffords.jl45Efficient calculation of Clifford circuits in Julia.
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Brownian.jl22Simulation of Brownian-Based Stochastic Processes
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QSimulator.jl27Unitary and Lindbladian evolution in Julia
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Synchrony.jl22Coherence/phase-locking statistics in Julia
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ChemicalKinetics.jl16Simulation, Bayesian inference and Bayesian model selection for chemical kinetics in Julia
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Qlab.jl12Generic lab tools in Julia
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