Search Results for "computational chemistry"
Sort By:
Showing 39 open source projects for "computational chemistry"
View related business solutions-
Our Free Plans just got better! | Auth0 by OktaYou asked, we delivered! Auth0 is excited to expand our Free and Paid plans to include more options so you can focus on building, deploying, and scaling applications without having to worry about your secuirty. Auth0 now, thank yourself later.
-
Bright Data - All in One Platform for Proxies and Web ScrapingBright Data offers the highest quality proxies with automated session management, IP rotation, and advanced web unlocking technology. Enjoy reliable, fast performance with easy integration, a user-friendly dashboard, and enterprise-grade scaling. Powered by ethically-sourced residential IPs for seamless web scraping.
-
1
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
-
2
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.... -
3
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... -
4
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 -
Automated RMM Tools | RMM SoftwareOut-of-the-box scripts. Around-the-clock monitoring. Unmatched automation capabilities. Start doing more with less and exceed service delivery expectations.
-
5
MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Developed with Synchronized functioning of Python and Batch scripts - Compatible on Windows - Accepted on Journal of Computational Chemistry - DOI: 10.1002/jcc.27390 -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact us - kabeermuzammil614@gmail.com... -
6
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... -
7
WaveTrain (Python)
Quantum dynamics of chain-like systems using tensor train formats
..., as well as solvers for eigenvalue problems and linear differential equations in the TT format. WaveTrain comprises solvers for time-independent and time-dependent Schrödinger equations employing TT decompositions to construct low-rank representations. Often, the TT ranks of state vectors are found to depend only marginally on the chain length N, which results in the computational effort growing only slightly more than linearly in N, thus mitigating the curse of dimensionality. -
8
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. Currently, only restricted references are supported. This is intended as a research code with an ever growing... -
9
ELECHEM & FARADAY (Electrochemical)
Simulation tool for electrochemical / electroplating parameters
FARADAY and ELECHEM are the two portable computer programs, find useful for electrochemical researchers, electroplating units, battery as well as supercapacitor industries, process engineers, materials scientists & engineers, electroplaters, hobbyists, and students to evaluate various electrochemical deposition parameters. These computational tools can be used to simulate various electrochemical deposition data or electroplating parameters for metals, alloys, composites as well as energy... -
The Voice API that just works | TwilioWith Twilio Voice, you can build unique phone call experiences with one API, to create, receive, control and monitor calls with just a few lines of code. Create an engaging voice experience that you can quickly scale and modify with a wide array of customization options and resources.
-
10
NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time...
-
11
luscus
molecular editor and viewer
... interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. If you use this program, please cite: G. Kovačević, V. Veryazov, J. Cheminformatics, 7 (2015) 1-10; DOI: 10.1186/s13321-015-0060-z -
12
Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
-
13
VMS Draw
user-friendly access to the latest computational spectroscopy tools
... of methods for computational spectroscopy. -
14
-
15
... and Chemistry , and can be extended for use in research in the field of computational fluid dynamics.
-
16
chemfiles
Modern library for chemistry file reading and writing
Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with all... -
17
Collaborative Computing Project for NMR
Collaborative Computing Project for NMR (CCPN)
The Collaborative Computational Project for NMR (CCPN) provides tools and knowledge to maximise the impact of the biological NMR studies. The CCPN software facilitates data analysis and software integration. The project actively promotes the exchange of knowledge and provides training and best practices for the NMR community. CCPN also has a leading role in the development of a NMR data-sharing standard and coordination of NMR instrumentation proposals for RCUK and BIS. The 28 partners of CCPN... -
18
Jamberoo (former JMolEditor) is a library of algorithms for structural Computational Chemistry implemented in the Java programming language. The Jamberoo classes can be integrated into other Java applications.
-
19
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. -
20
ddtFoam
OpenFOAM solver to simulate the deflagration-to-detonation transition
This solver represents an addition to the open-source CFD package OpenFOAM. The solver is used to simulate the deflagration-to-detonation transition in hydrogen-air mixtures. Prominent features are described below. Additional description is available in the pdf file included. For a more detailed description download Florian Ettner's thesis (in German) from http://www.td.mw.tum.de/tum-td/de/forschung/dissertationen/download/I2013/Ettne13.pdf [8.6 MB] A shorter description (in... -
21
Newton-X
Newtonian dynamics near the crossing seam
NX is a program for nonadiabatic molecular dynamics in the electronic excited states. It is based on the surface hooping approach. -
22
ccwatcher
A computational chemistry monitoring, parsing and plotting application
ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a "Command Line Interface" to which it parses important output and plots SCF energies. -
23
LipidWrapper
Create lipid-bilayer models of arbitrary geometry.
..., is capable of creating curved membrane models with geometries derived from various possible sources, both experimental and theoretical. We are hopeful that this utility will be a useful tool for the computational-biology community. -
24
IMPORTANT! As of version 1.2, cclib development has moved to github. Please use the flowing pages for up-to-date information about cclib: Repository (source code, tracker) - https://github.com/cclib/cclib Online documentation - http://cclib.github.io/ cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.
-
25
ThermV
Comprehensive thermal analysis software package
... is currently in alpha stage, where individual modules will be provided for data analysis. The modules for peak deconvolution, peak profile analysis and determination of Ea and lnA will be provided first. Full GUI will be provided in beta stage. Due to computational limitations, the code is partly programmed in Python and partly in R. Python code will eventually be fully integrated into GUI. R code might remain standalone, although it will be integrated to a highest possible degree. Distributed under GPL