Search Results for "chemistry" - Page 2
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Showing 166 open source projects for "chemistry"
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ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.
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Argo
ARGO is a program for analysis of electronic structure calculations
...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. -
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tools4vasp
Management and Analyzis of VASP calculations
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Paddle Quantum
Paddle Quantum
Paddle Quantum (量桨) is the world's first cloud-integrated quantum machine learning platform based on Baidu PaddlePaddle. It supports the building and training of quantum neural networks, making PaddlePaddle the first deep-learning framework in China. Paddle Quantum is feature-rich and easy to use. It provides comprehensive API documentation and tutorials help users get started right away. Paddle Quantum aims at establishing a bridge between artificial intelligence (AI) and quantum computing... -
Taking the Paper Out of WorkThe Square 9 AI-powered intelligent document processing platform takes the paper out of work and makes it easier to get things done with digital workflows.
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Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.
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PyNanoLab
data analysis and Visualization with matplotlib
PyNanoLab contains a variety of tools to complete the data analysis, statistics, curve fitting, and basic machine learning application. Visualization in pynanolab is based on matplotlib. The setup tools is desinged to control and set-up all the details of the figure with a GUI. -
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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... -
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CEA Simplified
tkinter wrapper for NASA CEA focused in rocket chemistry explanations
CEA Simplified is a GUI for a released version of NASA's CEA program from the 1970s. It is similar to the rocketCEA library for python or the ProPEP GUIs in that it attempts to provide an updated tool for using the same underlying software, but it is more focused on being beginner friendly. -
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ELECHEM & FARADAY (Electrochemical)
Simulation tool for electrochemical / electroplating parameters
...For more information, visit to project Home page: https://www.enote.page/2022/07/computer-simulation-electrochemical.html Designed by: Dr. M Kanagasabapathy, Asst. Professor Department of Chemistry Rajapalayam Rajus’ College Affiliated to Madurai Kamaraj University Rajapalayam, (TN) INDIA 626117 https://rrc.ac.in/images/faculty_info/2%20MKS.pdf -
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XRD CUBIC
Simulate crystal cell length (a), Miller indices {h, k, l}, d-spacing
...Enter minimum and maximum unit cell length (in Angstroms) All the possible cubic crystal parameters, as well as diffraction angle with reference to d-spacing between the given Miller indices (h k l planes), will be simulated. Designed by: Dr. M Kanagasabapathy, Asst. Professor, Department of Chemistry Rajus’ College, Madurai Kamaraj University, Rajapalayam, (TN) INDIA 626117 Home Page: https://www.enote.page/2021/12/XRD-Cubic.html -
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Pysces
PySCeS is the Python Simulator of Cellular Systems
PySCeS is the Python Simulator of Cellular Systems. For a network of coupled reactions it does a stoichiometric matrix analysis, calculates the time course and steady state, and does a complete control analysis. -
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Battery Life Saver
Battery Life Saver can extend the life span of laptop batteries.
...It automatically detects, charging and battery status. For more advanced options, contact the author. Designed by, M Kanagasabapathy Asst. Professor, Department of Chemistry Rajus’ College, Madurai Kamaraj University Rajapalayam (Tamil Nadu) India 626117 Project Home Page: https://www.enote.page/2022/01/Battery-Life-Saver.html Home page: https://www.enote.page -
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geostd is an open-source set of restraints for molecules involved in macromolecular structure refinement. The restraints reduce the number of variables making the solution of protein structures a more tractable process.
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Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It can be used from MATLAB, Python, C++, or Fortran.
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Tools for analysis of multiwavelength anomalous diffraction data collected on synchrotron beamlines, more specifically developed for grazing incidence diffraction on nanostructures.
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CS-NPSA
Nonpolar Surface Area from Continuum Solvation
The Continuum Solvation Nonpolar Surface Area (CS-NPSA) package is a general purpose program suite for defining and computing nonpolar surface areas based on continuum solvation models. It is based on the classification of individual surface elements representing the solvent accessible surface used for the description of the polarized charge density elements in the CS models. -
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A simple tool to compute extent of spatial overlap associated with electronic transitions based on natural transition orbitals (NTOs)
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Crystalsim - XRD hkl simulation
X-ray diffraction (XRD) analysis for hkl simulation of any crystal.
...Crystalline lattice parameters such as ‘a’, ‘b’, ‘c’ as well as interfacial angles such as alpha, beta, gamma can also be entered manually. Processed data can be saved as .csv file format. Designed by M Kanagasabapathy, Assistant Professor, Department of Chemistry, Rajus' College, Affiliated to Madurai Kamaraj University Rajapalayam (TN) India email: rrcmks(at)gmail.com -
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APBS
Biomolecular electrostatics software
This software has moved to http://www.poissonboltzmann.org/. -
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labman2
A web database for experimental results of research
A database with a web interface for storing the experimental results of research, aimed at ease of adding new types of data. Goal is to make adding as simple as one day for an unexperienced in programming scientist to add a new type of data similar to an existing type, by preparing two - three files analogues to the existing ones. An experienced programmer should need only one day to one week for adding a totally new kind of data like arrays with more dimensions that was available before. -
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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.
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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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... -
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CRP - Chemical Reaction Prediction
Predicting Organic Reactions using Neural Networks.
The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces). -
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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...
