Alternatives and similar repositories for pycifrw:

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

• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆35Updated this week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆87Updated 3 weeks ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆66Updated last week
• libAtoms / GAP
  ☆41Updated last week
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆61Updated last year
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆48Updated last week
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆53Updated last year
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆76Updated 2 weeks ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆65Updated 7 months ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 3 months ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆41Updated 4 months ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆24Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 7 months ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆24Updated last week
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 10 months ago
• lavakyan / ase-bimetall
  Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles
  ☆10Updated 3 years ago
• aronwalsh / MLforMaterials
  Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
  ☆81Updated 2 months ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 5 years ago
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆53Updated 5 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated this week
• molmod / yaff
  Yaff is yet another force-field code
  ☆34Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆37Updated this week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 7 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 8 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated 2 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆46Updated last week
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆53Updated last week