Alternatives and similar repositories for pyFitIt

Users that are interested in pyFitIt are comparing it to the libraries listed below

• DanPorter / Dans_Diffraction
  Reads crystallographic cif files and simulates diffraction
  ☆73Updated 4 months ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆69Updated last year
• jochym / Elastic
  A module for ASE for elastic constants calculation.
  ☆47Updated 2 weeks ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆72Updated 7 months ago
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆55Updated last week
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆27Updated 6 years ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆31Updated 8 months ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated last year
• diffpy / diffpy.structure
  Crystal structure container and parsers for structure formats.
  ☆35Updated last month
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆44Updated 4 months ago
• diffpy / add2019-diffpy-cmi
  DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble
  ☆12Updated 6 years ago
• bjheinen / LiquidDiffract
  LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.
  ☆20Updated 6 months ago
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆46Updated last week
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆57Updated last week
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆17Updated last week
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• hidecode221b / LG4X
  A graphical user interface of Python lmfit package was developed for standard X-ray photoemission spectroscopy (XPS) curve fitting analys…
  ☆54Updated 7 months ago
• arohl / gdis
  A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
  ☆46Updated 6 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆77Updated last week
• usnistgov / atomman
  Atomistic Manipulation Toolkit
  ☆94Updated 5 months ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆25Updated 2 weeks ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated 11 months ago
• aiidalab / aiidalab
  Implements core functions for AiiDAlab.
  ☆17Updated 2 weeks ago
• sozykinsa / GUI4dft
  GUI4dft - first free SIESTA oriented GUI
  ☆27Updated last week
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆44Updated last year
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆58Updated last month
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆61Updated last week
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆39Updated 9 years ago
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆89Updated last week