Search Results for "calculation"

The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion data.

xrayutilities is a python package used to analyze x-ray diffraction data. It can support with performing diffraction experiments and used for common steps in the data analysis. It can read experimental data from several data formats (spec, edf, xrdml, ...); convert them to reciprocal space for arbitrary goniometer geometries and different detector systems (point, linear as well as area detectors); for further processing the data can be gridded (transformed to a regular grid). More...

airda(Air Data Agent) is a multi-smart body for data analysis, capable of understanding data development and data analysis needs, understanding data, generating data-oriented queries, data visualization, machine learning and other tasks of SQL and Python codes.

DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS.

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.

VividSTORM is a free and open-source standalone software with graphical user interface, for the correlated visualization and analysis of superresolution single molecule localization microscopy (SMLM) molecule lists and conventional pixel intensity-based images. The localization points (LPs) within this ROI can be analyzed using the selected built-in functions. NOTE: If you encounter issues not addressed by the user guide, please contact by message on this site or via e-mail for...

Build a standard data schema, and then implement various connectors to import systems you are familiar with for analysis. fooltrader is a quantitative analysis trading system designed using big data technology, including data capture, cleaning, structuring, calculation, display, backtesting and trading. Its goal is to provide a unified framework for the whole market (stock, futures, bonds, foreign exchange, digital currency, macroeconomics, etc.) for research, backtesting, forecasting, and trading. Its applicable objects include quantitative traders, teachers, and students majoring in finance, people interested in economic data, programmers, and people who like freedom and the spirit of exploration. ...

The X-ray Strain Orientation Calculation Software (X-SOCS) is a user-friendly software, developed for automatic analysisof 5D sets of data recorded during continuous mapping measurements. X-SOCS aims at retrieving strain and tilt maps of nanostructures, films, surfaces or even embedded structures. For more information: http://scripts.iucr.org/cgi-bin/paper?S1600576714004506 To download the latest version of XSOCS (D.

ThermV thermal analysis software package aims to provide the most sophisticated automatic analysis of thermal analysis data (TG/DTG, DTA and DSC). It offers new algorithm for concurrent peak deconvolution at different heating rates and provides full kinetic analysis of these data, including isoconversional methods for Ea, determination of reaction model and full kinetic triplet, Avrami coefficients, and dimensionality of crystal growth for reactions in the solid state. The project is...