gudasergey / pyFitItLinks
Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.
☆37Updated 9 months ago
Alternatives and similar repositories for pyFitIt
Users that are interested in pyFitIt are comparing it to the libraries listed below
Sorting:
- A module for ASE for elastic constants calculation.☆46Updated 8 months ago
- ☆28Updated 2 weeks ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆38Updated 3 weeks ago
- Reads crystallographic cif files and simulates diffraction☆70Updated 3 weeks ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A one-stop-shop for handling data in computational spectroscopy☆16Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- A for finding optimized SQS structures tool written in C++☆51Updated this week
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆20Updated 3 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆38Updated 7 months ago
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Interatomic potential creating using DFT training data.☆27Updated 5 years ago
- Python interface for VASP☆86Updated 2 weeks ago
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- Thermodynamics of solids in the quasiharmonic approximation.☆38Updated last week
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- A graphical user interface of Python lmfit package was developed for standard X-ray photoemission spectroscopy (XPS) curve fitting analys…☆54Updated 3 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 weeks ago
- Crystal structure container and parsers for structure formats.☆35Updated 2 months ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated last month
- AiiDA tutorials web site☆24Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Band structure unfolding made easy!☆57Updated last month
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- ASE density-functional tight-binding calculator☆67Updated 8 months ago
- Defect analysis modules for pymatgen☆56Updated last week
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year