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
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆65Updated 2 weeks ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆61Updated last year
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆16Updated last week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆86Updated this week
• 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 2 months ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆47Updated this week
• ulissigroup / vasp-interactive
  ☆66Updated last year
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 6 months ago
• selimsami / qforce
  ☆58Updated last week
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆16Updated last month
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆39Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆52Updated last year
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆59Updated this week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆60Updated 7 months ago
• libAtoms / GAP
  ☆41Updated 2 months ago
• mir-group / pair_nequip
  ☆44Updated 10 months ago
• diffpy / diffpy.structure
  Crystal structure container and parsers for structure formats.
  ☆35Updated 5 months ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆47Updated last week
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆24Updated 2 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
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆24Updated this week
• ISISNeutronMuon / MDANSE
  MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
  ☆25Updated this week
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 4 years ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆18Updated 9 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆94Updated 5 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆75Updated 4 months ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆24Updated 3 years ago