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
  ☆13Updated 4 years ago
• gudasergey / pyFitIt
  Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.
  ☆37Updated 10 months ago
• QEF / postqe
  ☆20Updated 2 years ago
• pylada / pylada-light
  A physics computational framework for python and ipython
  ☆38Updated 3 months ago
• aoterodelaroza / gibbs2
  Thermodynamics of solids in the quasiharmonic approximation.
  ☆38Updated 3 weeks ago
• times-software / feff10
  ☆29Updated last month
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆19Updated last year
• QEF / qeschema
  ☆17Updated last year
• sekocha / pypolymlp
  Generator of polynomial machine learning potentials
  ☆17Updated this week
• mretegan / crispy
  Core-Level Spectroscopy Simulations in Python
  ☆42Updated 9 months ago
• jkitchin / jasp
  python enhancements of ase.calculators.vasp
  ☆28Updated 9 years ago
• usnistgov / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆24Updated 2 months ago
• tproffen / DiffuseCode
  Suite of programs to simulate disordered and nanomaterials
  ☆60Updated last week
• bruceravel / demeter
  Process and analyze X-ray Absorption Spectroscopy data using Feff and either Larch or Ifeffit.
  ☆73Updated 4 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…
  ☆14Updated last month
• diffpy / diffpy.structure
  Crystal structure container and parsers for structure formats.
  ☆35Updated 3 months ago
• KeivanS / Anharmonic-lattice-dynamics
  Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…
  ☆18Updated 3 months ago
• nguyen-group / QERaman
  A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
  ☆18Updated 10 months ago
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆35Updated last week
• bjheinen / LiquidDiffract
  LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.
  ☆20Updated 4 months ago
• andreww / elastic-constants
  Scripts to calculate elastic properties from a set of strained structures
  ☆19Updated last year
• yambo-code / yambopy
  Python scripts to manage and postprocess quantum espresso and yambo calculation.
  ☆16Updated this week
• jevandezande / spectra
  A package for plotting and manipulating 1D spectra
  ☆12Updated last year
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆24Updated last year
• diffpy / pyobjcryst
  Python bindings to ObjCryst++ Object-Oriented Crystallographic Library
  ☆17Updated 2 months ago
• mturiansky / abcv
  A python-based crystal viewer built upon the fresnel and pymatgen libraries.
  ☆16Updated last year
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 2 years ago
• xtalopt / XtalOpt
  Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm
  ☆46Updated last month
• jochym / Elastic
  A module for ASE for elastic constants calculation.
  ☆47Updated 9 months ago
• epfl-theos / koopmans
  Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
  ☆17Updated last month