Search Results for "computational chemistry software"
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Showing 355 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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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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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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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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Aglais XQVM
A rust implementation of the Quip Network's quantum virtual machine
Aglais XQVM is a Rust implementation of the Quip Network’s quantum virtual machine, designed to simulate or execute quantum-inspired computation within a blockchain or distributed system context. The project focuses on providing a performant and low-level execution environment that can handle specialized computational workloads associated with quantum algorithms or hybrid systems. Built in Rust, it emphasizes memory safety, performance, and deterministic execution, which are critical for... -
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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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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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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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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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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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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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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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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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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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CasADi
CasADi is a symbolic framework for numeric optimization
CasADi is a symbolic framework for numeric optimization implementing automatic differentiation in forward and reverse modes on sparse matrix-valued computational graphs. It supports self-contained C-code generation and interfaces state-of-the-art codes such as SUNDIALS, IPOPT, etc. It can be used in C++, Python, or Matlab/Octave. CasADi's backbone is a symbolic framework implementing forward and reverse modes of AD on expression graphs to construct gradients, large-and-sparse Jacobians, and... -
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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... -
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Avogadro
An intuitive molecular editor and visualization tool
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture. -
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Cybergod
A program that can do anything to earn money without human operators
AGI Computer Control is an experimental autonomous software system designed to operate independently and generate income without human intervention. It aims to simulate artificial general intelligence (AGI) by leveraging evolutionary algorithms, deep active inference, and other advanced AI techniques. The project explores the boundaries of machine autonomy and self-directed behavior in computational environments. -
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frugally-deep
A lightweight header-only library for using Keras (TensorFlow) models
Use Keras models in C++ with ease. A lightweight header-only library for using Keras (TensorFlow) models in C++. Works out-of-the-box also when compiled into a 32-bit executable. (Of course, 64 bit is fine too.) Avoids temporarily allocating (potentially large chunks of) additional RAM during convolutions (by not materializing the im2col input matrix). Utterly ignores even the most powerful GPU in your system and uses only one CPU core per prediction. Quite fast on one CPU core, and you can... -
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Catlab.jl
A framework for applied category theory in the Julia language
Catlab.jl is a framework for applied and computational category theory, written in the Julia language. Catlab provides a programming library and interactive interface for applications of category theory to scientific and engineering fields. It emphasizes monoidal categories due to their wide applicability but can support any categorical structure that is formalizable as a generalized algebraic theory. First and foremost, Catlab provides data structures, algorithms, and serialization for...
