Search Results for "computational chemistry software"
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Showing 419 open source projects for "computational chemistry software"
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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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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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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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DeepChem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc
...All tutorials are designed to be run on Google collab (or locally if you prefer). Tutorials are arranged in a suggested learning sequence that will take you from beginner to proficient at molecular machine learning and computational biology more broadly. -
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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). -
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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,... -
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Jupyter Notebook
Jupyter Interactive Notebook
The notebook extends the console-based approach to interactive computing in a qualitatively new direction, providing a web-based application suitable for capturing the whole computation process: developing, documenting, and executing code, as well as communicating the results. The Jupyter notebook combines two components. A web application, which is a browser-based tool for interactive authoring of documents which combine explanatory text, mathematics, computations and their rich media... -
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LZ4
Extremely fast compression algorithm
...It features an extremely fast decoder, with speed in multiple GB/s per core (~1 Byte/cycle). A high compression derivative, called LZ4_HC, is available, trading customizable CPU time for compression ratio. LZ4 library is provided as open-source software using a BSD license. This benchmark simulates simple "static content transfer" scenario such as OS Kernel compression or video game's static assets (text/images/tables/scripts/etc) which loading from Flash Memory / HDD / SSD. In this case, compression time is completely ignored. Because only content developers compress the data at once and usually they don't care about its computational cost. ... -
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Symbolics.jl
Symbolic programming for the next generation of numerical software
Symbolics.jl is a high-performance symbolic computation library for the Julia programming language. It enables users to define, manipulate, and analyze mathematical expressions symbolically, with strong support for symbolic differentiation, simplification, equation solving, and code generation. Designed for use in scientific computing, machine learning, and engineering, Symbolics.jl integrates smoothly with Julia’s numerical ecosystem, allowing symbolic expressions to be compiled and... -
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CGAL
The Computational Geometry Algorithms Library
CGAL or the Computational Geometry Algorithms Library is a C++ library that gives you easy access to a myriad of efficient and reliable geometric algorithms. These algorithms are useful in a wide range of applications, including computer aided design, robotics, molecular biology, medical imaging, geographic information systems and more. CGAL features a great range of data structures and algorithms, including Voronoi diagrams, cell complexes and polyhedra, triangulations, arrangements of... -
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Claude Scientific Skills
A set of ready to use Agent Skills for research, science, engineering
Claude Scientific Skills is a large open source collection of ready-to-use scientific capabilities that extend AI coding agents into full research assistants. The project provides more than 170 curated skills covering domains such as genomics, drug discovery, medical imaging, physics, and advanced data analysis. Each skill bundles documentation, examples, and tool integrations so agents can reliably execute complex multi-step scientific workflows. The framework follows the open Agent Skills... -
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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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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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OpenBot
OpenBot leverages smartphones as brains for low-cost robots
OpenBot leverages smartphones as brains for low-cost robots. We have designed a small electric vehicle that costs about $50 and serves as a robot body. Our software stack for Android smartphones supports advanced robotics workloads such as person following and real-time autonomous navigation. Current robots are either expensive or make significant compromises on sensory richness, computational power, and communication capabilities. We propose to leverage smartphones to equip robots with extensive sensor suites, powerful computational abilities, state-of-the-art communication channels, and access to a thriving software ecosystem. ... -
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ProbabilisticCircuits.jl
Probabilistic Circuits from the Juice library
This module provides a Julia implementation of Probabilistic Circuits (PCs), tools to learn structure and parameters of PCs from data, and tools to do tractable exact inference with them. Probabilistic Circuits provides a unifying framework for several family of tractable probabilistic models. PCs are represented as computational graphs that define a joint probability distribution as recursive mixtures (sum units) and factorizations (product units) of simpler distributions (input units).... -
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KACTL
KTH algorithm competition template library
KACTL (the KTH Algorithmic Contest Template Library) is an extensively curated and high-performance C++ algorithms library created by the competitive programming team at the Royal Institute of Technology (KTH) to serve as a trusted, battle-tested codebase for algorithmic contests, programming competitions, and general algorithm development. The repository aggregates dozens of concise implementations of essential data structures, numerical methods, graph algorithms, string processing tools,... -
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Flatbush
A very fast static spatial index for 2D points and rectangles in JS
A really fast static spatial index for 2D points and rectangles in JavaScript. An efficient implementation of the packed Hilbert R-tree algorithm. Enables fast spatial queries on a very large number of objects (e.g. millions), which is very useful in maps, data visualizations and computational geometry algorithms. -
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Covalent workflow
Pythonic tool for running machine-learning/high performance workflows
Covalent is a Pythonic workflow tool for computational scientists, AI/ML software engineers, and anyone who needs to run experiments on limited or expensive computing resources including quantum computers, HPC clusters, GPU arrays, and cloud services. Covalent enables a researcher to run computation tasks on an advanced hardware platform – such as a quantum computer or serverless HPC cluster – using a single line of code. -
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ProgressMeter.jl
Progress meter for long-running computations
ProgressMeter.jl is a lightweight Julia package that provides customizable progress bars for long-running loops and computations. It allows developers to track the progress of tasks with real-time visual feedback in the terminal, making it easier to monitor performance, debug slow operations, or report computational progress in user-facing applications. -
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AlphaFold 3
AlphaFold 3 inference pipeline
...The system is designed for scientific research applications in structural biology, biochemistry, and bioinformatics, enabling accurate modeling of proteins, ligands, and covalent modifications. Users can perform local predictions via Docker containers, integrating AlphaFold 3’s inference process with provided JSON input configurations. The software includes flexible options for running both data preprocessing and GPU-accelerated inference, allowing users to adapt to available computational resources. -
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ModelingToolkit.jl
Modeling framework for automatically parallelized scientific ML
ModelingToolkit.jl is a modeling language for high-performance symbolic-numeric computation in scientific computing and scientific machine learning. It then mixes ideas from symbolic computational algebra systems with causal and acausal equation-based modeling frameworks to give an extendable and parallel modeling system. It allows for users to give a high-level description of a model for symbolic preprocessing to analyze and enhance the model. Automatic symbolic transformations, such as... -
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Hecke.jl
Computational algebraic number theory
Hecke is a software package for algebraic number theory maintained by Claus Fieker, Tommy Hofmann and Carlo Sircana. It is written in julia and is based on the computer algebra packages Nemo and AbstractAlgebra. Hecke is part of the OSCAR project and the development is supported by the Deutsche Forschungsgemeinschaft DFG within the Collaborative Research Center TRR 195. -
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Cinder
Community-developed library for professional-quality creative coding
Cinder is a free and open source library for professional-quality creative coding in C++. Cinder is available under the BSD License for macOS and Windows. The latest version is 0.9.2. To keep up-to-date with Cinder’s development, consider working from the github repository directly. Cinder is a C++ library for programming with aesthetic intent - the sort of development often called creative coding. This includes domains like graphics, audio, video, and computational geometry. Cinder is... -
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ECMAScript
Status, process, and documents for ECMA-262
The most accurate and up-to-date ECMAScript specification. It contains the content of the most recent yearly snapshot plus any finished proposals (those that have reached Stage 4 in the proposal process and thus are implemented in several implementations and will be in the next practical revision) since that snapshot was taken. This Ecma Standard defines the ECMAScript 2022 Language. It is the twelfth edition of the ECMAScript Language Specification. Since publication of the first edition in... -
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The Agda standard library
The Agda standard library
The standard library aims to contain all the tools needed to write both programs and proofs easily. While we always try and write efficient code, we prioritize ease of proof over type-checking and normalization performance. If computational performance is important to you, then perhaps try agda-prelude instead. Agda is a dependently typed programming language. It is an extension of Martin-Löf’s type theory and is the latest in the tradition of languages developed in the programming logic...
