Alternatives and similar repositories for CatKit

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

• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated 2 weeks ago
• SUNCAT-Center / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆105Updated 7 months ago
• jrschmidt2 / micki
  Object-oriented microkinetic modeling package using ASE
  ☆21Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆68Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆38Updated this week
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆87Updated last year
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• ulissigroup / GASpy
  ☆68Updated 4 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated last week
• SUNCAT-Center / CatLearn
  A machine learning environment for atomic-scale modeling in surface science and catalysis.
  ☆111Updated 11 months ago
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆119Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆95Updated 2 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆88Updated 2 weeks ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆90Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆48Updated 3 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 11 months ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆39Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 9 months ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆87Updated 9 months ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆107Updated 3 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 9 months ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆68Updated this week
• SMTG-Bham / ShakeNBreak
  Defect structure-searching employing chemically-guided bond distortions
  ☆93Updated 3 weeks ago
• iRASPA / RASPA2
  Classical molecular simulation code
  ☆139Updated 10 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• paduagroup / clandp
  Force field for ionic liquids
  ☆64Updated last week
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆52Updated last year