Alternatives and similar repositories for crystaltoolkit

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

• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆234Updated this week
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆260Updated last year
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆278Updated this week
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆158Updated last week
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆130Updated this week
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆241Updated 9 months ago
• materialyzeai / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆132Updated this week
• materialsproject / custodian
  A simple, robust and flexible just-in-time job management framework in Python.
  ☆171Updated this week
• Tomoki-YAMASHITA / CrySPY
  CrySPY is a crystal structure prediction tool written in Python.
  ☆145Updated 4 months ago
• materialsproject / api
  New API client for the Materials Project
  ☆158Updated this week
• materialyzeai / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆109Updated 3 years ago
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆117Updated 2 years ago
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆181Updated last week
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆201Updated last week
• hackingmaterials / automatminer
  An automatic engine for predicting materials properties.
  ☆169Updated 2 years ago
• phonopy / phono3py
  A simulation package of phonon-phonon interaction related properties
  ☆155Updated last week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆356Updated last week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆112Updated last week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆185Updated 2 weeks ago
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆89Updated 3 weeks ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆100Updated 3 years ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆102Updated 8 months ago
• vasp-dev / py4vasp
  Python interface for VASP
  ☆89Updated this week
• materialyzeai / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆274Updated this week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆64Updated last week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated this week
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆182Updated 3 months ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated last month
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆144Updated last week
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆128Updated this week