Search Results for "quantum chemistry programs"
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Showing 123 open source projects for "quantum chemistry programs"
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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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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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Superstaq
Quantum software platform that is optimized across the quantum stack
This repository is the home of the Superstaq development team's open-source work. Our quantum software platform is optimized across the quantum stack and enables users to write quantum programs in Cirq or Qiskit and target a variety of quantum computers and simulators. -
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PyQuil
A Python library for quantum programming using Quil
PyQuil is a Python library for quantum programming using Quil, the quantum instruction language developed at Rigetti Computing. PyQuil serves three main functions. PyQuil has a ton of other features, which you can learn more about in the docs. However, you can also keep reading below to get started with running your first quantum program. Without installing anything, you can quickly get started with quantum programming by exploring our interactive Jupyter Notebook tutorials and examples. To... -
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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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OpenQASM
Quantum assembly language for extended quantum circuits
OpenQASM is an imperative programming language designed for near-term quantum computing algorithms and applications. Quantum programs are described using the measurement-based quantum circuit model with support for classical feed-forward flow control based on measurement outcomes. OpenQASM presents a parameterized set of physical logic gates and concurrent real-time classical computations. Its main goal is to serve as an intermediate representation for higher-level compilers to communicate with quantum hardware. ... -
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CUDA-Q
C++ and Python support for the CUDA Quantum programming model
CUDA-Q is an open-source platform for developing hybrid quantum-classical applications using a unified programming model across CPUs, GPUs, and quantum processing units. It provides a full toolchain that includes compilers, runtimes, and libraries for writing quantum programs in both C++ and Python. The platform is designed to be hardware-agnostic, allowing developers to run applications on different quantum backends or simulate them efficiently using GPU acceleration when physical quantum hardware is unavailable. ... -
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Qiskit
Qiskit is an open-source SDK for working with quantum computers
...The transpiler translates Qiskit code into an optimized circuit using a backend’s native gate set, allowing users to program for any quantum processor or processor architecture with minimal inputs. Users can run and schedule jobs on real quantum processors, and employ Qiskit Runtime to orchestrate quantum programs on cloud-based CPUs, QPUs, and GPUs. -
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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. -
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Mitiq
Mitiq is an open source toolkit for implementing error mitigation
Mitiq is a Python toolkit for implementing error mitigation techniques on quantum computers. Current quantum computers are noisy due to interactions with the environment, imperfect gate applications, state preparation and measurement errors, etc. Error mitigation seeks to reduce these effects at the software level by compiling quantum programs in clever ways. -
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Amazon Braket Python Schemas
A library that contains schemas for Amazon Braket
Amazon Braket Python Schemas is an open source library that contains the schemas for Braket, including intermediate representations (IR) for Amazon Braket quantum tasks and offers serialization and deserialization of those IR payloads. Think of the IR as the contract between the Amazon Braket SDK and Amazon Braket API for quantum programs. Schemas for the S3 results of each quantum task. Schemas for the device capabilities of each device. The preferred way to get Amazon Braket Python Schemas is by installing the Amazon Braket Python SDK, which will pull in the schemas. ... -
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BQSKit
Berkeley Quantum Synthesis Toolkit
The Berkeley Quantum Synthesis Toolkit (BQSKit) [bis • kit] is a powerful and portable quantum compiler framework. It can be used with ease to compile quantum programs to efficient physical circuits for any QPU. A standard workflow utilizing BQSKit consists of loading a program into the framework, modeling the target QPU, compiling the program, and exporting the resulting circuit. -
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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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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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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
...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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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. -
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
...Theory Comput. 13 (2017), 3955-3960 M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355 Check the Wiki for bug reports and fixes. -
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Jmol
An interactive viewer for three-dimensional chemical structures.
...Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other quantum chemistry programs. Files can be transferred directly from several databases, including RCSB, EDS, NCI, PubChem, and MaterialsProject. Multiple files can be loaded and compared. A rich scripting language and a well-developed web API allow easy customization of the user interface. Features include interactive animation and linear morphing. ... -
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Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo"
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Optimizer_sovkov
Constructing and optimizing general mathematical and physical models
...The main benefit of the package is its capability to construct models of any level of complexity in a block-by-block manner. Elementary model blocks can be collected in libraries, and we have already written many such library programs. Many of these programs are already available along with the main package. Currently, the main focus of these is computational quantum mechanics, analysis and simulation of molecular spectra, and general-purpose approximants. The package provides the most reliable modern strategies for linear and non-linear model optimization, regularization, and hypothesis tests. ... -
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WavePacket (Matlab/Octave)
Dynamics of quantum systems, controlled by external fields
WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, partly also classical or quantum-classical Liouville equations. 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, including quantum optimal control. ... -
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Periodic Table Of Elements 4 Mathematica
generates nice period table from given data
PTE-1.5 is for Mathematica 11.1 (not mm14 - needs ver change fixing) PTE-1.4 and prev for Mathematica 4.0 linux PTE generates periodic tables from variable data (the data and layout can be changed for a particular subject). Includes Pauli Exclusion makers and some data. Charts can be browsed with an iPhone nicely (may need .jpg, .gif nicer). It's printable at a small size. Layout change un-restricted but is non-interactive. which is good and bad: it does the job. CreateModule... -
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MultiSpecEPR
MultiSpec EPR handles and present several spectra 1D and 2D
MultiSpec EPR is a program made to handle and to present several spectra (up to 4000) simultaneously or one by one as well as EPR spectra with two dimensions. It loads spectra from Bruker EPR instruments. It has a new algorithm for automatic peak picking which is very efficient and a very fast and accurate line fitting. It makes colorful figures that can be transferred directly to the scientific articles of one or multiple spectra. Save txt tables of the peaks and integrals that can be... -
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KryoMol
A molecular viewer for quantum chemistry files
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Argo
ARGO is a program for analysis of electronic structure calculations
The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used, to be supplemented by others, and become an indispensable tool for optimum utilization of quantum chemical calculation results.
