Search Results for "chemistry"
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Showing 840 open source projects for "chemistry"
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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. -
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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. -
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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. -
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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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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. -
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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. -
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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. ... -
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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. ... -
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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.... -
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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. ... -
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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). -
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smina
Scoring and Minimization with AutoDock Vina
A fork of AutoDock Vina that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project. -
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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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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. -
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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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MSCC Applications Support
Materials and Computational Chemistry applications on HPC platform
Five software i.e. AMDKIIT , ANN-CI, LITESOPH, MTASpec, and µ2mech are developed as an outcome of the Materials and Computational Chemistry (MSCC) project under the National Supercomputing Mission (NSM). These are the set of codes (software) developed by the investigators to perform the computations to study the properties of atoms, molecules, clusters, alloys, bio-molecules, and composite materials using high-performance computing (HPC). For more information on the softwares developed under MSCC please go to: https://sourceforge.net/p/mscc-applications-nsm/wiki/ To download the versions of the MSCC softwares installed on NSM HPC systems please go to: https://github.com/mscc07/mscc To download the test input dataset please go to: https://github.com/mscc07/mscc-testinput For training material please go to: http://www.youtube.com/@mscctraining -
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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. -
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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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tools4Gaussian
Management and Analyzis of Gaussian Calculations
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BRAMS-FURNAS
Weather Forescast Model with chemistry, aerosols and transport .
BRAMS IS A NUMERICAL MODELING SYSTEM DESIGNED FOR REGIONAL SCALE ATMOSPHERIC FORECASTING AND RESEARCH, WITH FOCUS ON ATMOSPHERIC CHEMISTRY, AIR QUALITY AND BIOGEOCHEMICAL CYCLES. -
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CVSimPlus
Cyclic Voltammetry Simulation Program for Research
This a cyclic voltammetry (CV) program created for teaching CV undergraduate chemistry students and research. It can be downloaded and from https://sites.google.com/site/keramidasscientificsoftware/cvsim. CVSim uses either implicit or RK4 methods to simulate diffusion. Development of new methods to accurate simulate the diffusion is under way. A lot of time has been invested and will be on making the simulation of CV as more accurate as possible. -
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
...Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry. WavePacket is suitable for teaching quantum mechanics as well as for research projects in physics and chemistry. The present C++ version is an object-oriented rewrite of the existing Matlab version aiming to be more flexible. In particular, the goals are easy handling of open and closed systems and support for unusual setups. -
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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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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...
