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
  ☆549Updated this week
• cp2k / cp2k
  Quantum chemistry and solid state physics software package
  ☆999Updated this week
• materialsvirtuallab / maml
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
  ☆430Updated this week
• psi4 / psi4
  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  ☆1,094Updated last month
• tilde-lab / awesome-materials-informatics
  Curated list of known efforts in materials informatics, i.e. in modern materials science
  ☆467Updated last month
• phonopy / phonopy
  Phonon code
  ☆430Updated this week
• pyiron / pyiron
  pyiron - an integrated development environment (IDE) for computational materials science.
  ☆423Updated last week
• pyscf / pyscf
  Python module for quantum chemistry
  ☆1,442Updated this week
• jkitchin / dft-book
  A book on modeling materials using VASP, ase and vasp
  ☆404Updated last year
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆444Updated 2 weeks ago
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆260Updated last year
• txie-93 / cgcnn
  Crystal graph convolutional neural networks for predicting material properties.
  ☆779Updated 4 years ago
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆265Updated this week
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆432Updated this week
• ACEsuit / mace
  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
  ☆894Updated this week
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆707Updated 2 months ago
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆361Updated last week
• materialsvirtuallab / megnet
  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
  ☆541Updated 2 years ago
• PytLab / VASPy
  Manipulating VASP files with Python.
  ☆288Updated 3 years ago
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆389Updated last month
• spglib / spglib
  C library for finding and handling crystal symmetries
  ☆336Updated this week
• mrkllntschpp / lammps-tutorials
  LAMMPS tutorials for Beginners
  ☆408Updated 2 years ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆303Updated last month
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆370Updated last week
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆566Updated last week
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆330Updated 2 weeks ago
• mir-group / nequip
  NequIP is a code for building E(3)-equivariant interatomic potentials
  ☆792Updated 2 weeks ago
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆876Updated this week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆337Updated this week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆335Updated last month