Alternatives and similar repositories for crystaltoolkit:

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

• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆195Updated this week
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆107Updated this week
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆250Updated 7 months ago
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆163Updated this week
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆111Updated 2 months ago
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆114Updated 2 years ago
• phonopy / phono3py
  A simulation package of phonon-phonon interaction related properties
  ☆131Updated this week
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆124Updated 9 months ago
• vasp-dev / py4vasp
  Python interface for VASP
  ☆81Updated this week
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆140Updated last week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆301Updated last week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆88Updated last month
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆192Updated this week
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆86Updated last year
• materialsproject / api
  New API client for the Materials Project
  ☆129Updated last week
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆153Updated this week
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆100Updated 7 months ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆89Updated last year
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆177Updated last week
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆215Updated last month
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆56Updated this week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆163Updated last week
• msg-byu / enumlib
  Derivative structure enumeration library
  ☆66Updated 4 months ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆92Updated 2 years ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆233Updated 3 weeks ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆121Updated 4 months ago
• WMD-group / hybrid-perovskites
  DFT optimised crystal structures of inorganic and hybrid halide perovskites
  ☆99Updated 5 years ago
• oekosheri / GB_code
  A grain boundary generation code
  ☆63Updated last year
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆60Updated last year
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 8 months ago