Search Results for "q-chem"
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Showing 13 open source projects for "q-chem"
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Q-CTRL Open Controls
Q-CTRL Open Controls
Q-CTRL Open Controls is an open-source Python package that makes it easy to create and deploy established error-robust quantum control protocols from the open literature. The aim of the package is to be the most comprehensive library of published and tested quantum control techniques developed by the community, with easy-to-use export functions allowing users to deploy these controls on. -
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
Chem. Inf. Model. 58 (2018), 1343-1355 Check the Wiki for bug reports and fixes. -
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OpenCV
Open Source Computer Vision Library
The Open Source Computer Vision Library has >2500 algorithms, extensive documentation and sample code for real-time computer vision. It works on Windows, Linux, Mac OS X, Android, iOS in your browser through JavaScript. Languages: C++, Python, Julia, Javascript Homepage: https://opencv.org Q&A forum: https://forum.opencv.org/ Documentation: https://docs.opencv.org Source code: https://github.com/opencv Please pay special attention to our tutorials! https://docs.opencv.org/master Books about the OpenCV are described here: https://opencv.org/books.html -
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ERmod
Approximate solvation free energy calculator
ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER. -
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PySchool
Installable / Portable Python Distribution for Everyone.
PySchool is a free and open-source Python distribution intended primarily for students who learn Python and data analysis, but it can also used by scientists, engineering, and data scientists. It includes more than 150 Python packages (full edition) including numpy, pandas, scipy, sympy, keras, scikit-learn, matplotlib, seaborn, beautifulsoup4... -
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GXSM
Scanning Probe Microscopy Controller and Data Visualization Software
GXSM -- Gnome X Scanning Microscopy: A multi-channel image and vector-probe data acquisition and visualization system designed for SPM techniques (STM,AFM..), but also SPA-LEED/LEED/LEEM data analysis. A plug-in interface allows any user add-on data-processing and special hardware and instrument support. Latest: NC-AFM and related explorative methods as SQDM can be configured. High-Speed external PAC-PLL hardware option with digital DSP link. Based on several hardware options it supports... -
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
...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 a wide range of excited state methods (MR-CI, ADC, CC, TDDFT). It is written in a modular fashion to allow for an easy extension of these capabilities. Code development moved to github: https://github.com/felixplasser/theodore-qc -
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2D Structural Analysis
Determine the bending moments, shear forces, axial forces and displace
2D Structural Analysis in Python by Ritchie Vink A collection examples of 2D Finite Element Analysis (FEA) made with Jupyter Notebook Lab - https://jupyter.org/ To install Jupyter - https://jupyter.org/install ===== App is available on Play Store -> https://play.google.com/store/apps/details?id=com.ulm.struct If you want to download a python editor for your android smartphone follow this link -> https://play.google.com/store/apps/details?id=com.ulm.python -
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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/ -
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2DMED
Phase Sensitive Detection and Modulated Enhanced Diffraction Software
2DMED it is the second out of two programs which allows implementation of Phase Sensitive Detection (PSD) and/or Modulated Enhanced Diffraction (MED) techniques on the in situ data. This software takes normalized and averaged in situ data in flat file format (FLT) and performs PSD transformation which has been described in Urakawa, A.et al. Chem. Eng. Science 2008, 63, 4902. User can choose demodulation index k and perform several demodulation calculations. This is extremely important since demodulation calculations at k = 2 on in situ powder diffraction data represent implementation of MED method which been described in Chernyshov, D. et al. Acta Cryst. 2011, A67, 327. Demodulated data can be then viewed on 2D and/or 1D plot and analyses with different tools including In Phase Plot, Maximum Amplitude Plot and Positive Pattern Plot. ... -
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QuickNXS
Polarized ToF reflectivity raw data analysis tool
Data evaluation tool for the magnetism reflectometer at the spallation neutron source (BL-4A@SNS). Reads raw nexus files (HDF5) of histogrammed or event mode data to create reflectivity curves and 2D Q-maps. -
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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. -
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...For an introduction to this topic, see my writings on lucid dreaming and multi-player dream games at http://books.google.com/books?id=tMSytmC089YC&lpg=PP1&pg=PA4#v=onepage&q&f=false and the IASD conference presentation at www.youtube.com/watch?v=M1jUENG12Uc. You may contact me at plainlabelbooks@gmail.com with any questions. Sweet dreams, Daniel Oldis
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