Alternatives and similar repositories for pymatgen

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

• hackingmaterials / matminer
  Data mining for materials science
  ☆540Updated 2 weeks ago
• phonopy / phonopy
  Phonon code
  ☆420Updated this week
• materialsvirtuallab / maml
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
  ☆425Updated last week
• pyiron / pyiron
  pyiron - an integrated development environment (IDE) for computational materials science.
  ☆414Updated last week
• cp2k / cp2k
  Quantum chemistry and solid state physics software package
  ☆976Updated this week
• materialsvirtuallab / megnet
  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
  ☆538Updated 2 years ago
• jkitchin / dft-book
  A book on modeling materials using VASP, ase and vasp
  ☆399Updated last year
• QEF / q-e
  Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
  ☆616Updated last month
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆257Updated last year
• psi4 / psi4
  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  ☆1,072Updated 2 weeks ago
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆441Updated 3 weeks ago
• pyscf / pyscf
  Python module for quantum chemistry
  ☆1,401Updated last week
• tilde-lab / awesome-materials-informatics
  Curated list of known efforts in materials informatics, i.e. in modern materials science
  ☆456Updated last month
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆257Updated last week
• txie-93 / cgcnn
  Crystal graph convolutional neural networks for predicting material properties.
  ☆763Updated 3 years ago
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆354Updated this week
• mrkllntschpp / lammps-tutorials
  LAMMPS tutorials for Beginners
  ☆400Updated 2 years ago
• PytLab / VASPy
  Manipulating VASP files with Python.
  ☆285Updated 3 years ago
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆861Updated last week
• spglib / spglib
  C library for finding and handling crystal symmetries
  ☆323Updated this week
• MDAnalysis / mdanalysis
  MDAnalysis is a Python library to analyze molecular dynamics simulations.
  ☆1,452Updated this week
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆403Updated this week
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆367Updated 2 months ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆328Updated this week
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆377Updated last month
• brucefan1983 / GPUMD
  Graphics Processing Units Molecular Dynamics
  ☆618Updated this week
• ACEsuit / mace
  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
  ☆828Updated this week
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆556Updated 3 weeks ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆294Updated 4 months ago
• deepmodeling / deepmd-kit
  A deep learning package for many-body potential energy representation and molecular dynamics
  ☆1,726Updated this week