Search Results for "quantum python"
Sort By:
Showing 15 open source projects for "quantum python"
View related business solutions-
Cut Data Warehouse Costs up to 54% with BigQueryBigQuery delivers up to 54% lower TCO than cloud alternatives. Migrate from legacy or competing warehouses using free BigQuery Migration Service with automated SQL translation. Get serverless scale with no infrastructure to manage, compressed storage, and flexible pricing—pay per query or commit for deeper discounts. New customers get $300 in free credit.
-
Deploy Apps in Seconds with Cloud RunCloud Run is the fastest way to deploy containerized apps. Push your code in Go, Python, Node.js, Java, or any language and Cloud Run builds and deploys it automatically. Get fast autoscaling, pay only when your code runs, and skip the infrastructure headaches. Two million requests free per month. And new customers get $300 in free credit.
-
1
Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics... -
2
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. -
3
TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for... -
4
QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.
-
Ship AI Apps Faster with Vertex AIShip AI apps and features faster with Vertex AI—your end-to-end AI platform. Access Gemini 3 and 200+ foundation models, fine-tune for your needs, and deploy with enterprise-grade MLOps. Build chatbots, agents, or custom models. New customers get $300 in free credit.
-
5
ParamIT
a Toolset for Molecular Mechanical Force Field Parameterization
ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. The developed tools include: 1) generator of... -
6
CIF2Cell
Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published... -
7
WavePacket
Dynamics of quantum systems, controlled by external fields
...With its visualization of quantum dynamics generated 'on the fly', WavePacket is suitable for teaching quantum mechanics as well as for research projects, see also the numerous demonstration examples . While the Matlab/Octave version is already in a mature state, the C++/Python version is still under construction. Using tensor train techniques, the additional WaveTrain package aims at beating the curse of dimensionality. -
8
orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
...If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/ -
9
The CCP1GUI
An extensible GUI for computational chemistry codes
The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes. -
Cut Cloud Costs with Google Compute EngineSave on compute costs with Compute Engine. Reduce your batch jobs and workload bill 60-91% with Spot VMs. Compute Engine's committed use offers customers up to 70% savings through sustained use discounts. Plus, you get one free e2-micro VM monthly and $300 credit to start.
-
10
3D modeling of chemical elements atoms
-
11
This software can be used to calculate thermochemical and kinetic quantities like, enthalpy, entropy, heat capacity and transition state theory rate constants from spectroscopic/quantum data.
-
12
Quantum Monte Carlo algorithms expressed in Python. This code calculates electronic properties of atoms and molecules from first principles.
-
13
QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on atoms and molecules. It is designed to be easy to modify, allowing new ideas to be quickly implemented.
-
14
PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.
-
15
CT8K is an experimental quantum chemistry program intended to bring state of the art methods to the desktop PC
- Previous
- You're on page 1
- Next
