gudasergey / pyFitItLinks
Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features. 
☆37Updated 10 months ago
Alternatives and similar repositories for pyFitIt
Users that are interested in pyFitIt are comparing it to the libraries listed below
Sorting:
- Reads crystallographic cif files and simulates diffraction☆72Updated last month
- Crystal structure container and parsers for structure formats.☆35Updated 3 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆39Updated 8 months ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆20Updated 4 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- A module for ASE for elastic constants calculation.☆47Updated 9 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Interatomic potential creating using DFT training data.☆27Updated 6 years ago
- AiiDA tutorials web site☆24Updated 3 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆38Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- A Python library to calculate elastic properties of materials.☆59Updated 3 months ago
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated 10 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 11 months ago
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated last year
- Fermi surface generation, analysis and visualisation.☆97Updated 3 weeks ago
- ☆21Updated 5 years ago
- Thermodynamic Phase Diagram Generator☆56Updated 3 years ago
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated last week
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated last year
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆22Updated 2 years ago
- A real-space DFT code☆16Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Band structure unfolding made easy!☆57Updated last week