Alternatives and similar repositories for public-docs

Users that are interested in public-docs are comparing it to the libraries listed below

• materialsproject / pymatgen-analysis-alloys
  pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …
  ☆16Updated last month
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆46Updated 5 years ago
• deepmodeling / APEX
  APEX: Alloy Properties EXplorer using simulations
  ☆40Updated 6 months ago
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆40Updated 9 months ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆27Updated 2 years ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆29Updated 6 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated this week
• WMD-group / PyTASER
  Python package to simulate differential absorption spectra of crystals from first principles
  ☆31Updated 3 months ago
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆39Updated last week
• mzjb / xDeepH
  Extended DeepH (xDeepH) method for magnetic materials.
  ☆40Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated 3 weeks ago
• ttadano / ALM
  ☆21Updated last year
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆105Updated 3 weeks ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆29Updated 2 years ago
• jcwang587 / xdatbus
  Python package for enhancing VASP AIMD simulations and analysis
  ☆13Updated 4 months ago
• Asif-Iqbal-Bhatti / High-Entropy-Alloys
  Generate random alloys and compute various properties
  ☆63Updated last year
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 8 months ago
• i-pi / tutorials-schools
  ☆19Updated 4 years ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆71Updated 6 months ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆23Updated 7 years ago
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆63Updated this week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• pylada / pylada-defects
  A computational framework to automate point defect calculations
  ☆38Updated 7 years ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• libAtoms / GAP
  ☆44Updated last month
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆37Updated 9 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆85Updated 3 weeks ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated last year
• vasp-dev / py4vasp
  Python interface for VASP
  ☆87Updated this week