Alternatives and similar repositories for fdmnes

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

• tinaw / pyFDMNES
  python wrapper for fdmnes data input/output
  ☆14Updated 4 years ago
• gudasergey / pyFitIt
  Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.
  ☆41Updated last year
• times-software / feff10
  ☆30Updated 2 months ago
• jkitchin / jasp
  python enhancements of ase.calculators.vasp
  ☆28Updated 9 years ago
• yambo-code / yambopy
  Python scripts to manage and postprocess quantum espresso and yambo calculation.
  ☆17Updated this week
• QEF / postqe
  ☆20Updated 2 years ago
• Matgenix / turbomoleio
  Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…
  ☆21Updated last year
• jevandezande / spectra
  A package for plotting and manipulating 1D spectra
  ☆12Updated last year
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆19Updated last year
• mretegan / crispy
  Core-Level Spectroscopy Simulations in Python
  ☆42Updated last year
• bruceravel / demeter
  Process and analyze X-ray Absorption Spectroscopy data using Feff and either Larch or Ifeffit.
  ☆77Updated 8 months ago
• JuDFTteam / aiida-kkr
  AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…
  ☆16Updated 5 months ago
• bjheinen / LiquidDiffract
  LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.
  ☆20Updated last week
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆35Updated 3 years ago
• aoterodelaroza / gibbs2
  Thermodynamics of solids in the quasiharmonic approximation.
  ☆38Updated last month
• nomad-coe / electronic-parsers
  ☆23Updated last week
• SCM-NV / nano-qmflows
  Package containing several workflows to compute molecular properties for nanomaterials
  ☆12Updated last year
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆31Updated 2 years ago
• uw-cmg / MAST
  MAterials Simulation Toolkit for use with pymatgen
  ☆17Updated last year
• JuDFTteam / aiida-fleur
  AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calcula…
  ☆15Updated 2 months ago
• pritampanda15 / wxDragon
  Automated DFT Input File Generator using wxDragon
  ☆15Updated 2 years ago
• pylada / pylada-light
  A physics computational framework for python and ipython
  ☆39Updated 6 months ago
• peterspackman / occ
  Open Computational Chemistry in C++
  ☆21Updated last week
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆36Updated last week
• times-software / Corvus
  ☆12Updated last week
• DallasTrinkle / Onsager
  Onsager coefficients for interstitial and vacancy-mediated diffusion
  ☆14Updated last year
• siesta-project / tutorials
  Tutorial material for hands-on sessions (work in progress)
  ☆28Updated 4 years ago
• usnistgov / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆23Updated 6 months ago
• materialyzeai / nano106
  Course materials for NANO 106 - Crystallography of Materials
  ☆36Updated 3 years ago
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆27Updated 6 years ago