gudasergey / pyFitIt
Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.
☆36Updated last month
Alternatives and similar repositories for pyFitIt:
Users that are interested in pyFitIt are comparing it to the libraries listed below
- Reads crystallographic cif files and simulates diffraction☆58Updated this week
- A one-stop-shop for handling data in computational spectroscopy☆16Updated last month
- Crystal structure container and parsers for structure formats.☆35Updated 3 months ago
- ☆24Updated last week
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 4 months ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆19Updated 8 months ago
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆19Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble☆11Updated 5 years ago
- Debye's scattering equation & other analysis of atomistic models.☆51Updated last year
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆31Updated this week
- A graphical user interface of Python lmfit package was developed for standard X-ray photoemission spectroscopy (XPS) curve fitting analys…☆50Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆42Updated 4 months ago
- Implements core functions for AiiDAlab.☆15Updated 2 weeks ago
- Thermodynamics of solids in the quasiharmonic approximation.☆35Updated 3 weeks ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Simulation package for constructing model band structures and calculate momentum resolved EEELS (low loss region) on the basis of these☆12Updated 3 years ago
- generator of simple atomistic models☆25Updated 6 years ago
- ☆25Updated last week
- ☆11Updated 3 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆52Updated 3 months ago
- EXAFS AI☆16Updated last year
- ☆20Updated 4 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 5 months ago
- Interatomic potential creating using DFT training data.☆28Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated last month
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated last year