Alternatives and similar repositories for pycifrw

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

• libAtoms / GAP
  ☆43Updated 4 months ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆64Updated last year
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated this week
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆54Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last month
• 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
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆103Updated 2 weeks ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated last week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated last month
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆71Updated 3 weeks ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆55Updated last week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 7 months ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆98Updated 3 years ago
• ulissigroup / vasp-interactive
  ☆68Updated 2 years ago
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆64Updated this week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆67Updated last year
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆27Updated 5 years ago
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆15Updated 2 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆85Updated 2 months ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆25Updated 2 months ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆55Updated this week
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆26Updated 2 years ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆96Updated 3 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆21Updated last month
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆44Updated this week
• vasp-dev / py4vasp
  Python interface for VASP
  ☆85Updated last week
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆84Updated this week
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated 3 weeks ago