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Showing 621 open source projects for "chemistry"

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  • 1
    Avogadro 2

    Avogadro 2

    Avogadro libraries provide 3D rendering, visualization, and analysis

    AvogadroLibs is the core C++ library behind Avogadro 2, an open-source molecular editor and visualization platform used in chemistry, materials science, and education. It provides the essential tools for constructing, analyzing, and visualizing molecular structures in 2D and 3D. Designed for extensibility, AvogadroLibs supports plugins for quantum chemistry computations, molecular mechanics, and surface rendering. It interfaces with multiple chemistry formats and data sources, making it a versatile backbone for scientific applications and custom visualization tools.
    Downloads: 197 This Week
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  • 2
    TikZ

    TikZ

    TikZ figures for concepts in physics/chemistry/ML

    Collection of 111 standalone TikZ figures for illustrating concepts in physics, chemistry, and machine learning. Check out janosh.github.io to search, sort, open in Overleaf, and download figures (PDF/SVG/PNG) from this collection.
    Downloads: 8 This Week
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  • 3
    ChemCrow

    ChemCrow

    Chemcrow

    ...It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development.
    Downloads: 24 This Week
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  • 4
    Fermi.jl

    Fermi.jl

    Fermi quantum chemistry program

    Fermi.jl is a quantum chemistry framework written in pure Julia. This code is developed at the Center for Computational Quantum Chemistry at the University of Georgia under the supervision of Dr. Justin M. Turney and Prof. Henry F. Schaefer. This work is supported by the U.S. National Science Foundation under grant number CHE-1661604. Fermi focuses on post Hartree--Fock methods.
    Downloads: 6 This Week
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  • 5
    The Chemistry Development Kit
    The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io
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    Downloads: 57 This Week
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  • 6
    Tequila

    Tequila

    A High-Level Abstraction Framework for Quantum Algorithms

    Tequila is an abstraction framework for (variational) quantum algorithms. It operates on abstract data structures allowing the formulation, combination, automatic differentiation and optimization of generalized objectives. Tequila can execute the underlying quantum expectation values on state-of-the-art simulators as well as on real quantum devices.
    Downloads: 1 This Week
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  • 7
    FairChem

    FairChem

    FAIR Chemistry's library of machine learning methods for chemistry

    FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. ...
    Downloads: 1 This Week
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  • 8
    DeepChem

    DeepChem

    Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc

    DeepChem aims to provide a high-quality open-source toolchain that democratizes the use of deep learning in drug discovery, materials science, quantum chemistry, and biology. DeepChem currently supports Python 3.7 through 3.9 and requires these packages on any condition. DeepChem has a number of "soft" requirements. If you face some errors like ImportError: This class requires XXXX, you may need to install some packages. Deepchem provides support for TensorFlow, PyTorch, JAX and each requires an individual pip Installation. ...
    Downloads: 1 This Week
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  • 9
    OpenFermion

    OpenFermion

    The electronic structure package for quantum computers

    OpenFermion is an open source library for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data structures and tools for obtaining and manipulating representations of fermionic and qubit Hamiltonians. For more information, see our release paper. Currently, OpenFermion is tested on Mac, Windows, and Linux. We recommend using Mac or Linux because the electronic structure plugins are only compatible on these platforms. ...
    Downloads: 4 This Week
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  • 10
    HomotopyContinuation.jl

    HomotopyContinuation.jl

    A Julia package for solving systems of polynomials

    HomotopyContinuation.jl is a Julia package for solving systems of polynomial equations by numerical homotopy continuation. Many models in the sciences and engineering are expressed as sets of real solutions to systems of polynomial equations. We can optimize any objective whose gradient is an algebraic function using homotopy methods by computing all critical points of the objective function. An important special case is when the objective function is the euclidean distance to a given point....
    Downloads: 2 This Week
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  • 11
    tm5

    tm5

    4DVAR data assimilation system using TM5

    Model for the simulation of atmospheric tracer transport & chemistry. Allows Zooming. 4D-variational data-assimilation is possible based on the adjoint of the transport code (including zoom).
    Downloads: 19 This Week
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  • 12
    PyMca
    Stand-alone application and Python tools for interactive and/or batch processing analysis of X-Ray Fluorescence Spectra. Graphical user interface (GUI) and batch processing capabilities provided.
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    Downloads: 147 This Week
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  • 13
    Molsketch

    Molsketch

    2D molecule editor

    Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.
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    Downloads: 35 This Week
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  • 14
    CVSim

    CVSim

    Cyclic Voltammetry Simulation Program for Research and Education

    This a cyclic voltammetry (CV) program created for teaching CV undergraduate chemistry students. For research, download the version from https://sourceforge.net/projects/cvsimplus/ . CVSim uses the implicit method to simulate diffusion. Development of new methods for more accurate simulation of the diffusion is under way. For more details and discussion contact me at akeramid@ucy.ac.cy.
    Downloads: 2 This Week
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  • 15
    Kekule

    Kekule

    Kekule is a molecular visualization app for the 64-bit Windows

    Kekule is a fork of Roger Sayle's old 16-bit Windows 3.1 RasMol 2.6 app, last updated and released in 1995. Kekule is meant to aid high school and college chemistry students in their organic and inorganic chemistry studies by allowing you to visualize molecules in 3 dimensions on your laptops. This will greatly increase a chemistry student's understanding of molecules and their structures.
    Downloads: 0 This Week
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  • 16
    DWSIM - Open Source Process Simulator

    DWSIM - Open Source Process Simulator

    Simulate chemical processes using advanced thermodynamic models

    DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS systems. Written in VB.NET and C#, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface. DWSIM Pro is a commercial sibling of DWSIM built on top of open-source software. It offers extended features, comes with private support, and is accessible in the...
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    Downloads: 2,345 This Week
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  • 17
    nmrshiftdb2
    nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well). Those datasets are peer reviewed by a...
    Downloads: 80 This Week
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  • 18
    GenX

    GenX

    X-Ray and Neutron Reflectivity Modeling

    GenX is a scientific program to refine x-ray refelcetivity, neutron reflectivity and surface x-ray diffraction data using the differential evolution algorithm. GenX is very modular and highly extensible and can be used as a general fitting program.
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    Downloads: 109 This Week
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  • 19
    ShelXle

    ShelXle

    ShelXle is a Qt GUI for SHELXL

    ShelXle combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (Fo) and difference density (Fo-Fc) maps. See J. Appl. Cryst. (2011). 44, 1281–1284. for details.
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    Downloads: 29 This Week
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  • 20
    CHROMuLAN - Open Chromatography Station
    SW for controlling of chromatographic devices and subsequent evaluation of the acquired data. Integrated instrument control uses uLAN protocol. There are AD converters (i.e. ULAD32 analog to uLan and USB converter) and SW plugins for others.
    Downloads: 3 This Week
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  • 21
    MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data, fit model parameters and represent rate coefficients in...
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    Downloads: 22 This Week
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  • 22

    rssfiz

    Java science library.

    Java science library. Project contains modules for physics units, particle and quantum physics, molecule, chemistry and universe definitions, also additional math classes.
    Downloads: 2 This Week
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  • 23

    GAMIso

    Nonlinear least squares fitting of sorption isotherms

    Downloads: 0 This Week
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  • 24
    SpectraViever

    SpectraViever

    GUI app to view Veritas, MAX IV data

    Data visualization, generate metadata log files, save spectra in .txt format for further advanced analysis.
    Downloads: 0 This Week
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  • 25
    OpenFOAM

    OpenFOAM

    The Open Source CFD Toolbox

    OpenFOAM - The Open Source CFD Toolbox. OpenFOAM is a generic, programmable software tool for Computational Fluid Dynamics (CFD). For more information, see: - Main Website: https://openfoam.org - C++ Source Documentation: https://cpp.openfoam.org - Issue (Bug) Tracking: https://bugs.openfoam.org - User Guide: https://cfd.direct/openfoam/user-guide
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    Downloads: 2,470 This Week
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